data_1wjt_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 1wjt _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 core ' A' A ' 10' ' ' LEU . . . . . 0.419 HD11 ' N ' ' A' ' 44' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' LEU . 24.1 tt0 -37.6 -36.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.147 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.75 -60.15 2.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 4.5 pt-20 -52.57 -38.31 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 84.4 mt -59.24 -51.09 71.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.456 ' CD2' ' HA ' ' A' ' 53' ' ' THR . 3.5 mt -60.58 -51.55 68.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -48.93 -39.78 27.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.401 ' O ' ' C ' ' A' ' 18' ' ' ALA . 5.1 mt -65.36 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.469 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -39.84 -61.78 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.18 -49.48 3.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.422 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.07 -52.5 65.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 59.9 mt -60.55 -63.81 1.17 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.7 mm-40 -41.08 -42.92 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.42 -54.93 32.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.316 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -49.19 -51.01 35.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 18.4 t -54.99 -48.36 75.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -57.13 -44.72 83.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.952 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 26.9 mmt180 -83.57 2.74 35.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.41 73.53 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.39 -60.7 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 12.2 p 44.24 83.0 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -106.85 -50.02 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -110.62 54.75 0.53 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.452 1.095 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.68 -42.68 27.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 11.4 tp -47.43 -58.36 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -46.55 -47.32 19.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.422 HD12 ' CE ' ' A' ' 20' ' ' LYS . 38.3 mt -63.63 -55.15 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 9.5 mt -52.04 -51.16 59.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.468 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 52.4 mttt -44.13 -65.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 6.7 mmtm -43.22 -56.35 3.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.434 HD12 ' CD1' ' A' ' 55' ' ' ILE . 92.6 mt -44.95 -54.85 6.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -52.05 -38.18 56.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.64 36.1 1.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.985 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 57.7 m -135.43 114.72 12.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 108.297 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.419 ' N ' HD11 ' A' ' 10' ' ' LEU . 1.7 tt0 -54.69 101.15 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.569 ' HE3' ' CZ2' ' A' ' 82' ' ' TRP . 50.1 tpp -88.19 155.88 19.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 111.054 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.4 m -144.39 162.46 36.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.02 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.4 mp -60.9 -56.51 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -52.22 -43.16 64.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 22.9 mt -71.14 -37.07 72.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 12.9 mt -53.56 -25.44 17.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 54.3 mt-30 -88.79 -44.08 10.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 24.6 p -67.45 -57.23 6.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.419 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.456 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 60.1 p -68.47 -23.93 64.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.393 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 1.3 mmt180 42.47 30.7 0.23 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.571 HG23 ' CH2' ' A' ' 82' ' ' TRP . 6.1 tp -68.06 -26.07 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -49.04 -43.32 31.77 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.483 1.114 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 7.9 p -79.16 -28.74 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 109.316 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -61.62 -57.41 12.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.552 HG22 ' CH2' ' A' ' 82' ' ' TRP . 59.6 t -51.77 -63.74 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.138 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -43.53 -47.52 7.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -48.23 -37.73 18.02 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.402 ' N ' ' O ' ' A' ' 59' ' ' VAL . 1.9 t -79.38 -53.08 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.566 0.804 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 72.2 ttt-85 -50.28 -20.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttm -95.31 -42.67 8.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 16.2 m-70 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.618 179.985 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 73' ' ' SER . 10.2 tttt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.51 -46.79 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.338 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 63.0 t -68.96 -28.32 39.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.5 t -86.02 -39.2 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.573 1.171 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 13.0 t -58.2 -67.56 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.471 1.107 . . . . 0.0 110.002 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.468 ' CD1' ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -45.27 -38.2 5.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -61.8 -42.58 99.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.341 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 73' ' ' SER . 3.2 mtpm? -62.09 -51.2 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 39.6 t -53.04 -43.37 47.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.551 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 57.1 mt -58.55 -36.3 73.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.471 ' CD1' HG11 ' A' ' 59' ' ' VAL . 1.4 mp -72.97 -51.3 27.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.7 OUTLIER -56.7 -62.43 1.74 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 109.331 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -46.64 -51.95 14.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.571 ' CH2' HG23 ' A' ' 55' ' ' ILE . 51.9 m0 -61.83 -30.01 70.55 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -54.95 -33.28 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.463 ' CD2' ' O ' ' A' ' 44' ' ' GLN . 12.4 tp . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 79.2 tt0 -42.21 -71.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 110.264 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.455 ' HA ' ' CD1' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -39.08 -40.99 0.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -70.26 -54.02 14.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.423 ' CD1' ' HG ' ' A' ' 10' ' ' LEU . 58.6 mt -46.65 -39.41 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.455 ' CD1' ' HA ' ' A' ' 12' ' ' GLU . 2.4 mt -58.96 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.9 mtp85 -39.63 -38.55 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.479 ' CG2' HD11 ' A' ' 21' ' ' LEU . 6.3 mt -64.98 -64.75 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.474 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -47.64 -63.67 0.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 109.335 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -31.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -76.76 -54.03 7.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.325 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.479 HD11 ' CG2' ' A' ' 17' ' ' ILE . 15.2 mt -56.56 -41.62 77.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.152 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -53.89 -59.87 4.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 20' ' ' LYS . 4.1 ptpt -55.84 -42.82 76.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.429 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 1.0 OUTLIER -57.06 -30.85 64.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.46 ' O ' ' N ' ' A' ' 28' ' ' LYS . 56.1 t -81.61 -67.78 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 72.6 m -42.63 -52.02 5.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.97 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.7 mtp85 -66.07 -29.42 69.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 77.33 74.48 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.428 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.1 OUTLIER -141.85 -66.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 29' ' ' LYS . 43.1 p 36.54 52.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -83.56 -34.85 25.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 110.295 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -125.81 60.66 0.63 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.54 -34.13 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.764 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.455 ' CD1' HD21 ' A' ' 74' ' ' LEU . 13.6 tp -44.04 -67.22 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -40.04 -50.72 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 25.0 mt -59.16 -48.3 82.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.457 HD23 ' CD1' ' A' ' 78' ' ' LEU . 9.0 mt -60.3 -40.67 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.368 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -52.1 -68.26 0.18 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -40.32 -45.57 2.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.465 HD13 ' CD1' ' A' ' 55' ' ' ILE . 95.1 mt -59.68 -52.2 66.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 28.0 t30 -58.35 -26.86 63.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.84 45.23 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -139.31 134.46 32.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 108.314 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.463 ' O ' ' CD2' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.29 73.19 0.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.425 ' HG3' ' N ' ' A' ' 46' ' ' SER . 60.3 tpp -65.89 153.13 42.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 111.008 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.425 ' N ' ' HG3' ' A' ' 45' ' ' MET . 0.3 OUTLIER -135.22 149.79 49.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.029 179.953 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.6 mm -53.74 -49.23 58.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -53.53 -51.26 63.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.295 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.421 ' C ' ' N ' ' A' ' 51' ' ' GLN . 76.8 mt -61.69 -47.88 83.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.444 HD22 ' CD2' ' A' ' 82' ' ' TRP . 3.4 mt -43.39 -27.8 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 109.255 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.4 mt-30 -85.74 -53.26 5.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.297 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 30.5 p -62.15 -58.36 8.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 110.376 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.407 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 60.1 p -65.61 -25.75 67.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.367 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 50.28 33.03 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.303 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.474 HD11 ' CB ' ' A' ' 18' ' ' ALA . 7.6 tp -67.86 -24.8 31.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.89 -49.19 72.92 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.414 HG11 ' N ' ' A' ' 58' ' ' ALA . 6.2 p -70.78 -36.05 63.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 0.784 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.414 ' N ' HG11 ' A' ' 57' ' ' VAL . . . -55.76 -59.02 5.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.268 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.513 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 65.7 t -47.85 -66.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 t-20 -44.62 -49.61 10.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.7 -28.28 5.12 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.44 1.088 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.424 ' N ' ' O ' ' A' ' 59' ' ' VAL . 1.5 t -88.61 -56.64 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.527 0.781 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.2 ttt-85 -49.28 -22.09 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -52.62 6.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 97.5 m-70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.628 179.965 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 73' ' ' SER . 13.8 mttp . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.14 -41.35 97.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 3.5 t -66.41 -31.07 51.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.6 t -85.47 -28.12 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.356 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.1 OUTLIER -66.04 -58.89 4.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.958 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.455 HD21 ' CD1' ' A' ' 34' ' ' LEU . 0.9 OUTLIER -51.4 -46.2 62.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.462 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -53.08 -39.16 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 79' ' ' ILE . 1.8 mtpm? -66.63 -56.88 8.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 40.6 t -48.26 -40.92 10.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.482 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 77.4 mt -60.67 -34.7 74.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.513 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.4 mp -74.86 -45.46 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.475 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 8.6 tttt -65.28 -64.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -41.94 -54.58 3.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.496 ' CH2' HG21 ' A' ' 59' ' ' VAL . 41.3 m0 -58.23 -41.71 84.71 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.01 -59.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.469 ' CD2' HD11 ' A' ' 14' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -38.86 -63.42 0.53 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -48.65 -36.26 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 tt0 -74.2 -56.11 5.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.469 HD11 ' CD2' ' A' ' 10' ' ' LEU . 77.7 mt -47.86 -44.1 28.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.6 mt -63.99 -49.03 74.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.33 -43.67 53.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 5.1 mt -62.3 -64.53 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.471 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -40.39 -62.04 0.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt -43.15 -47.86 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.97 -53.73 55.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.465 ' CD2' HD13 ' A' ' 36' ' ' LEU . 79.0 mt -58.52 -62.93 1.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -39.32 -47.29 1.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttmt -61.33 -57.56 11.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -45.44 -49.15 13.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 24.7 t -56.07 -52.77 46.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.92 -44.49 74.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.042 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.5 mtp-105 -79.98 3.4 20.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.312 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.01 64.41 0.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.4 -59.62 0.96 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.84 77.14 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.357 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -101.05 -54.18 2.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.926 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -101.06 52.73 0.89 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -48.12 17.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 8.3 tp -42.01 -65.72 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -41.25 -49.38 3.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.465 HD13 ' CD2' ' A' ' 21' ' ' LEU . 42.6 mt -61.41 -54.07 48.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.7 mt -52.76 -46.02 67.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.43 ' O ' ' N ' ' A' ' 41' ' ' ASN . 64.4 mttt -49.26 -68.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt -40.2 -49.17 2.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.47 HD13 ' CD1' ' A' ' 55' ' ' ILE . 90.0 mt -57.61 -48.28 79.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 38' ' ' LYS . 11.9 t30 -62.44 -28.35 69.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -108.59 41.15 1.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -135.85 138.27 42.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -74.99 72.71 2.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.452 ' HE2' ' CZ2' ' A' ' 82' ' ' TRP . 49.2 tpp -65.72 154.17 39.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.966 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.419 ' N ' ' HG3' ' A' ' 45' ' ' MET . 3.2 m -139.76 171.05 14.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.968 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 49.2 mt -67.49 -59.91 3.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 15.1 tt0 -48.71 -51.94 26.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.418 ' CD1' ' HB2' ' A' ' 46' ' ' SER . 8.8 mt -60.56 -50.51 73.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.408 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 0.5 OUTLIER -40.8 -32.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 89.2 mt-30 -79.07 -60.62 2.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.335 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.1 p -53.02 -49.34 66.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.405 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 64.8 p -73.62 -28.17 61.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.423 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.427 ' CD ' HG11 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.24 32.03 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.471 HD13 ' CB ' ' A' ' 18' ' ' ALA . 4.6 tp -69.35 -23.72 26.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.254 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -53.12 -46.55 62.04 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.427 HG11 ' CD ' ' A' ' 54' ' ' ARG . 13.6 p -76.37 -28.96 18.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.515 0.774 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.415 ' N ' HG12 ' A' ' 57' ' ' VAL . . . -61.04 -55.8 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.567 HG23 ' CH2' ' A' ' 82' ' ' TRP . 75.9 t -56.42 -64.28 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 24.9 t-20 -43.33 -50.44 6.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . 0.53 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -47.46 -33.7 8.64 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 59' ' ' VAL . 2.0 t -81.84 -55.25 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.776 . . . . 0.0 109.283 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.431 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 54.5 ttt-85 -49.92 -20.59 0.94 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.402 ' N ' ' C ' ' A' ' 62' ' ' VAL . 3.8 tttt -97.64 -40.44 8.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.53 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 12.4 m-70 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.573 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -62.44 -52.35 63.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.31 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 78.3 t -58.89 -30.79 43.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.83 -26.87 7.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' LYS . 1.4 t -67.85 -63.3 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.007 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -47.88 -48.5 31.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -47.25 -45.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.431 ' CG ' ' HD2' ' A' ' 63' ' ' ARG . 4.9 mtpm? -66.92 -52.08 47.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 74.6 t -41.92 -42.53 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.405 HD23 ' N ' ' A' ' 41' ' ' ASN . 78.1 mt -62.39 -54.44 40.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.469 ' CD1' HG12 ' A' ' 59' ' ' VAL . 1.6 mp -53.98 -42.35 53.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.339 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -58.22 -59.22 5.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 31.6 m-80 -59.02 -41.76 88.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.567 ' CH2' HG23 ' A' ' 59' ' ' VAL . 53.8 m0 -69.73 -13.93 62.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.486 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.3 OUTLIER -66.53 -55.56 14.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.261 -179.959 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.488 ' CD2' ' O ' ' A' ' 43' ' ' CYS . 12.9 tp . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.411 ' C ' ' O ' ' A' ' 10' ' ' LEU . 23.7 tt0 -38.09 -36.74 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.316 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -64.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -46.23 -33.67 3.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.271 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 46.3 mt -68.71 -55.92 9.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.132 . . . . 0.0 109.307 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.3 mt -53.07 -42.18 65.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -57.74 -42.77 84.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.442 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.7 mt -65.84 -63.25 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.471 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -40.05 -60.44 1.04 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -43.07 11.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' ILE . 1.7 mtpt -63.32 -51.04 67.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.421 HD21 ' CD1' ' A' ' 36' ' ' LEU . 82.0 mt -59.98 -62.09 2.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -44.59 -39.65 5.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -65.11 -61.41 2.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -43.04 -53.85 4.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.035 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 57.9 t -53.36 -61.62 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 3.3 m -42.45 -56.84 2.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.1 mtm180 -64.49 -26.67 68.53 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.35 64.88 0.21 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.4 ' C ' ' OG1' ' A' ' 30' ' ' THR . 0.0 OUTLIER -134.19 -59.75 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.4 ' OG1' ' C ' ' A' ' 29' ' ' LYS . 17.2 p 45.84 93.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.407 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.61 -46.94 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 110.263 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -120.14 54.3 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.507 1.129 . . . . 0.0 110.984 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -83.06 -35.45 25.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 0.776 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 18.4 tp -51.26 -51.55 53.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -52.7 -52.23 56.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.421 ' CD1' HD21 ' A' ' 21' ' ' LEU . 16.4 mt -57.85 -47.68 81.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 17.5 mt -60.29 -41.12 92.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.512 ' O ' ' CB ' ' A' ' 41' ' ' ASN . 15.5 mttt -53.97 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.6 mmtm -47.55 -52.17 18.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.329 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.41 ' O ' ' SG ' ' A' ' 43' ' ' CYS . 87.5 mt -49.98 -29.35 8.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.266 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . 0.512 ' CB ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t-20 -63.38 -56.59 15.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -105.9 58.59 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.488 ' O ' ' CD2' ' A' ' 10' ' ' LEU . 21.1 p -119.0 -1.19 11.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 108.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.501 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 1.8 tt0 54.82 34.55 22.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.271 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.469 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 49.5 tpp -40.69 155.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.431 ' N ' ' HG3' ' A' ' 45' ' ' MET . 21.4 m -132.15 171.81 13.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.0 mt -71.01 -50.55 41.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.28 -51.6 64.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.331 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 51' ' ' GLN . 22.4 mt -61.45 -45.88 92.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.469 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 3.7 mt -47.07 -25.63 0.88 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.405 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.1 mt-30 -86.32 -48.67 8.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 40.2 p -66.45 -57.99 6.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 110.407 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.402 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 63.6 p -63.76 -32.94 74.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.397 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.44 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 1.6 mmt180 55.2 33.59 20.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.569 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.9 tp -67.43 -23.83 30.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -50.27 -42.29 41.19 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.44 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 7.2 p -74.8 -33.03 29.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.415 ' N ' HG11 ' A' ' 57' ' ' VAL . . . -59.75 -69.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.482 HG23 ' CH2' ' A' ' 82' ' ' TRP . 44.3 t -43.89 -63.86 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.7 t-20 -41.08 -49.57 3.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . 0.489 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.79 -39.57 6.25 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.481 1.113 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' VAL . 11.7 t -78.06 -40.54 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -67.2 -15.06 63.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.333 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -106.39 -50.42 3.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.489 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.3 m-70 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.092 . . . . 0.0 109.573 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -74.84 -45.31 44.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.274 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 61.9 t -72.26 -26.85 25.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.416 ' O ' ' C ' ' A' ' 73' ' ' SER . 2.2 t -85.79 -53.02 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 15.4 t -38.21 -66.82 0.23 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.985 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 2.5 mt -50.94 -47.32 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -46.42 -47.54 18.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 5.3 mtmp? -62.46 -52.64 62.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.5 t -51.98 -42.63 34.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.118 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.407 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 66.8 mt -59.62 -34.65 73.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.411 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.4 mp -74.08 -49.78 31.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 83' ' ' LYS . 3.1 tttt -58.07 -63.58 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -41.92 -48.93 4.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.569 ' CH2' HG23 ' A' ' 55' ' ' ILE . 49.9 m0 -65.19 -42.8 93.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 107.985 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -52.15 -21.56 3.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.6 ttt180 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 110.314 179.971 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.5 tp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.498 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 17.6 tt0 -47.54 -57.69 5.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.1 mp0 -55.23 -29.2 57.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.49 -44.9 23.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 110.332 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 87.8 mt -57.39 -52.76 64.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.406 HD12 ' CG ' ' A' ' 11' ' ' GLU . 1.3 mt -55.05 -44.96 75.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.75 -45.48 74.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.467 HG22 ' CD1' ' A' ' 55' ' ' ILE . 5.0 mt -62.41 -63.6 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.472 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -40.86 -63.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -40.67 -47.11 2.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.0 mttp -59.79 -55.44 34.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 58.8 mt -55.55 -61.56 2.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -43.24 -49.38 6.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -55.37 -62.38 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -45.16 -62.02 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.521 HG12 ' CG ' ' A' ' 65' ' ' HIS . 18.3 t -46.79 -48.09 7.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.283 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.93 -53.28 34.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.004 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' LYS . 9.1 mmt180 -85.55 12.56 8.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' ARG . 2.3 ttpt 40.42 65.39 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -162.01 84.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.42 ' C ' ' N ' ' A' ' 32' ' ' GLY . 21.7 p -84.93 -77.6 0.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 40.65 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.42 ' N ' ' C ' ' A' ' 30' ' ' THR . . . 177.3 37.18 0.06 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.67 -26.5 16.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 38' ' ' LYS . 12.8 tp -54.92 -52.95 61.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.53 -46.37 66.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 22.6 mt -64.73 -48.63 73.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 8.1 mt -60.73 -30.49 70.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 34' ' ' LEU . 35.5 mttt -64.04 -64.92 0.76 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.2 mmtt -43.59 -47.94 7.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.47 HD13 ' CD1' ' A' ' 55' ' ' ILE . 90.1 mt -55.95 -50.78 69.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 17.2 t30 -58.85 -23.21 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -114.5 38.47 3.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 110.009 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.2 m -135.4 132.13 37.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 108.256 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.29 74.44 0.35 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.543 ' HE1' ' CZ2' ' A' ' 82' ' ' TRP . 58.5 tpp -65.57 152.24 44.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.414 ' N ' ' HG3' ' A' ' 45' ' ' MET . 2.4 p -134.06 162.5 31.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 54.0 mt -63.74 -45.19 97.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 35.0 tt0 -60.81 -45.72 93.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 110.284 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.498 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 95.5 mt -70.17 -37.21 75.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.463 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 0.6 OUTLIER -54.46 -27.17 35.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.152 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -87.43 -63.86 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.564 1.165 . . . . 0.0 110.253 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 67.4 p -44.98 -57.31 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.387 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 19.4 p -69.41 -36.3 76.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.399 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.402 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER 62.13 35.39 15.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.567 HG23 ' CH2' ' A' ' 82' ' ' TRP . 1.6 tp -68.09 -14.3 18.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -63.97 -29.23 74.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.402 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 7.7 p -91.36 -27.86 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 0.776 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -65.09 -58.55 5.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.56 HG22 ' CH2' ' A' ' 82' ' ' TRP . 98.4 t -51.66 -67.59 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 59' ' ' VAL . 20.8 t-20 -39.89 -57.55 1.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.62 -45.83 1.49 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.415 ' C ' ' N ' ' A' ' 64' ' ' LYS . 2.5 t -67.16 -50.99 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.566 0.804 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.47 -21.57 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 62' ' ' VAL . 1.1 tttt -101.4 -39.76 7.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CG ' HG12 ' A' ' 25' ' ' VAL . 13.5 m-70 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.623 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -67.43 -53.65 27.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.294 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 10.0 t -58.07 -28.48 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.153 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.419 ' O ' ' HG3' ' A' ' 76' ' ' LYS . 2.3 t -83.69 -51.57 14.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 8.6 t -39.84 -63.81 0.55 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.975 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 2.3 tp -50.29 -51.18 47.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.473 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -47.45 -44.35 24.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -60.24 -53.79 53.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 41.0 t -50.45 -39.67 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.543 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 75.8 mt -69.63 -26.73 64.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 0.8 OUTLIER -81.86 -31.43 10.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.473 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.3 tttm -82.87 -66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -40.49 -42.01 1.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.567 ' CH2' HG23 ' A' ' 55' ' ' ILE . 41.6 m0 -69.19 -48.55 61.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.31 -58.33 1.54 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 1.8 mtp85 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 110.355 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 6.6 tp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.459 ' HB2' ' CD2' ' A' ' 49' ' ' LEU . 43.3 tt0 -38.3 -68.36 0.16 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.486 ' HA ' ' CD1' ' A' ' 15' ' ' LEU . 6.2 pt-20 -37.43 -46.33 0.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.12 -52.38 28.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.323 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.451 HD22 ' CE ' ' A' ' 45' ' ' MET . 62.7 mt -41.4 -42.93 2.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.486 ' CD1' ' HA ' ' A' ' 12' ' ' GLU . 1.4 mt -57.83 -63.8 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.19 -41.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 7.2 mt -61.79 -59.6 4.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.482 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -47.16 -62.61 1.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -45.59 -44.02 12.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -61.23 -39.72 91.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.275 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 24' ' ' MET . 89.7 mt -74.17 -62.87 1.36 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.271 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.0 mm-40 -40.95 -40.98 1.52 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 ttpt -56.69 -47.32 80.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.481 ' HB3' ' CG2' ' A' ' 30' ' ' THR . 34.2 mtt -57.16 -53.54 56.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 21.4 t -56.91 -48.19 81.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 13.2 m -55.74 -50.08 71.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.959 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 29.5 mmt180 -86.04 11.31 11.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.363 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 24' ' ' MET . 1.5 tmtt? 41.31 68.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.145 . . . . 0.0 109.288 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -173.5 96.17 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.481 ' CG2' ' HB3' ' A' ' 24' ' ' MET . 61.3 p -109.67 98.63 7.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.423 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.39 -73.72 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -84.28 52.14 4.67 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.29 -38.25 17.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 0.736 . . . . 0.0 109.297 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 12.3 tp -49.36 -64.99 0.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -40.62 -50.27 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.447 ' CD1' HD21 ' A' ' 21' ' ' LEU . 34.4 mt -58.87 -51.56 69.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.12 . . . . 0.0 109.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 17.0 mt -57.08 -40.78 77.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 71.8 mttt -52.75 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.4 mptt -43.53 -58.18 2.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.475 HD11 ' CD1' ' A' ' 55' ' ' ILE . 61.5 mt -42.82 -43.87 4.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . 0.414 ' N ' HD22 ' A' ' 78' ' ' LEU . 41.5 t30 -63.59 -51.22 66.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -88.49 47.58 1.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 109.977 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -139.3 143.83 38.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.288 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.0 70.96 6.68 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.458 ' HE3' ' CZ2' ' A' ' 82' ' ' TRP . 52.0 tpp -70.49 150.93 45.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.419 ' N ' ' HG3' ' A' ' 45' ' ' MET . 0.0 OUTLIER -137.27 172.17 13.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.155 . . . . 0.0 109.984 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 9.9 mm -69.18 -56.8 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.56 1.162 . . . . 0.0 109.351 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -50.25 -52.69 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.459 ' CD2' ' HB2' ' A' ' 11' ' ' GLU . 92.2 mt -61.79 -46.82 87.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.255 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 54' ' ' ARG . 6.5 mt -42.33 -40.69 2.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -69.32 -65.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 64.3 p -46.54 -47.57 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 110.383 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.419 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 77.2 p -74.3 -33.86 63.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.447 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.463 ' N ' ' O ' ' A' ' 50' ' ' LEU . 1.5 mtt180 57.15 33.7 23.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.482 HD11 ' CB ' ' A' ' 18' ' ' ALA . 5.2 tp -73.33 -25.53 21.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.31 -38.37 68.31 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 6.8 p -84.7 -29.69 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.437 ' O ' ' CG2' ' A' ' 62' ' ' VAL . . . -62.01 -59.61 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.335 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.596 HG23 ' CH2' ' A' ' 82' ' ' TRP . 93.7 t -52.13 -63.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -46.91 -44.46 19.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -54.35 -27.88 41.72 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.437 ' CG2' ' O ' ' A' ' 58' ' ' ALA . 1.9 t -86.8 -51.46 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 0.755 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.433 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 64.9 ttt-85 -55.95 -17.4 6.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.0 -29.37 18.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 97.4 m-70 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.559 -179.975 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 2.5 ptmt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 11.9 mp0 -92.68 -44.74 8.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 25.1 t -69.69 -24.85 27.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.56 -40.24 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 109.256 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -50.98 -65.73 0.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.982 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.467 ' CD1' ' HG2' ' A' ' 38' ' ' LYS . 5.2 mt -49.13 -48.7 44.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 0.0 109.356 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.454 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -45.02 -44.87 10.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.433 ' CG ' ' HD2' ' A' ' 63' ' ' ARG . 2.8 mtpm? -67.92 -52.18 39.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.417 ' C ' ' O ' ' A' ' 76' ' ' LYS . 76.5 t -39.31 -46.07 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.414 HD22 ' N ' ' A' ' 41' ' ' ASN . 87.7 mt -61.11 -54.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.247 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.465 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.6 mp -53.75 -43.3 55.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.3 OUTLIER -55.06 -60.91 2.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -59.89 -39.56 85.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.596 ' CH2' HG23 ' A' ' 59' ' ' VAL . 50.7 m0 -71.71 -9.22 57.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 107.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -73.55 -49.79 24.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.273 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.6 tp . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.473 ' OE1' ' CD2' ' A' ' 49' ' ' LEU . 11.0 tt0 -47.93 -65.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 13.9 mt-10 -47.77 -32.76 6.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 1.5 tp10 -74.23 -42.09 60.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.464 HD22 ' CD2' ' A' ' 40' ' ' LEU . 90.0 mt -65.14 -49.84 68.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.6 mt -56.53 -43.07 79.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.27 -43.02 78.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 0.0 110.282 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.463 ' CG2' HD12 ' A' ' 21' ' ' LEU . 4.0 mt -60.52 -66.95 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.462 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -42.76 -60.47 1.56 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -43.26 -37.01 2.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.9 OUTLIER -69.95 -52.88 20.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.463 HD12 ' CG2' ' A' ' 17' ' ' ILE . 9.6 mt -59.47 -57.13 14.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -40.38 -36.93 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.59 -56.36 5.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.419 ' SD ' ' HA ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -48.3 -42.65 31.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 110.994 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 78.3 t -63.38 -60.39 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 23.3 t -43.63 -49.52 7.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.006 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.65 -29.25 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 72.62 74.89 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.44 ' NZ ' ' OE2' ' A' ' 31' ' ' GLU . 4.6 mmtt -154.43 -56.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 29' ' ' LYS . 76.5 p 37.03 90.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.366 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.44 ' OE2' ' NZ ' ' A' ' 29' ' ' LYS . 15.4 mt-10 -111.24 -36.29 5.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -107.25 45.0 1.36 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.513 1.133 . . . . 0.0 111.021 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 34' ' ' LEU . . . -75.1 -48.96 21.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.504 ' CD2' ' HE2' ' A' ' 38' ' ' LYS . 3.5 mt -40.49 -71.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.455 ' C ' ' O ' ' A' ' 34' ' ' LEU . 2.3 t0 -35.82 -49.13 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 61.5 mt -63.04 -54.92 30.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.258 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.474 HD23 ' CD1' ' A' ' 78' ' ' LEU . 24.5 mt -54.27 -53.39 54.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.137 . . . . 0.0 109.28 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.504 ' HE2' ' CD2' ' A' ' 34' ' ' LEU . 4.4 mttm -45.31 -55.26 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -51.32 -53.5 35.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.464 ' CD2' HD22 ' A' ' 14' ' ' LEU . 78.4 mt -53.04 -47.9 68.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 10.6 t30 -62.25 -25.13 67.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.54 41.35 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.038 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -137.75 137.99 38.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 108.281 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -72.19 75.08 0.97 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.439 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 60.6 tpp -72.75 154.35 40.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.427 ' N ' ' HG3' ' A' ' 45' ' ' MET . 3.3 m -140.97 160.93 39.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.011 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 46.7 mt -56.84 -60.95 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -49.9 -54.25 20.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.473 ' CD2' ' OE1' ' A' ' 11' ' ' GLU . 34.5 mt -56.7 -49.83 73.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.464 HD23 ' CD2' ' A' ' 82' ' ' TRP . 0.3 OUTLIER -40.97 -43.31 2.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 23.8 mt-30 -68.65 -65.65 0.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.256 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 61.8 p -45.47 -42.54 10.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.389 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.419 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 67.4 p -78.67 -32.1 46.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.409 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.447 ' N ' ' O ' ' A' ' 50' ' ' LEU . 0.2 OUTLIER 55.65 30.51 15.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.568 HG22 ' CH2' ' A' ' 82' ' ' TRP . 1.6 tp -71.65 -23.63 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.88 -43.61 81.65 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.429 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 3.0 p -74.38 -35.38 39.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 0.761 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.404 ' O ' ' CG2' ' A' ' 62' ' ' VAL . . . -58.33 -60.74 3.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.546 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 98.6 t -47.46 -64.38 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -48.19 -46.94 35.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.19 -30.52 24.53 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.404 ' CG2' ' O ' ' A' ' 58' ' ' ALA . 1.9 t -85.8 -52.84 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.5 ttt-85 -53.72 -19.26 3.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.65 -24.11 21.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.568 -179.953 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -71.19 -49.74 40.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.337 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.476 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 14.1 t -59.29 -27.04 35.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.421 ' CG1' ' HE3' ' A' ' 76' ' ' LYS . 2.9 t -88.91 -40.88 13.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -51.55 -52.23 48.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.996 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.478 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.4 tp -59.64 -57.4 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.452 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -41.81 -38.0 1.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.421 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 27.2 mttm -68.22 -56.72 7.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 26.3 t -49.0 -42.69 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.7 mt -57.98 -39.28 77.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.546 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.5 mp -68.35 -46.35 80.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.0 OUTLIER -65.5 -66.84 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.3 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -40.42 -35.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 109.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.568 ' CH2' HG22 ' A' ' 55' ' ' ILE . 45.1 m0 -77.82 -50.11 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.5 OUTLIER -41.9 -55.94 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 63.4 mtt-85 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.996 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.47 ' CD2' HD13 ' A' ' 49' ' ' LEU . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 10' ' ' LEU . 29.8 tt0 -38.48 -61.16 0.72 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.264 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.4 -57.41 4.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.8 -47.46 80.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.422 ' CD2' ' CD2' ' A' ' 40' ' ' LEU . 53.8 mt -50.81 -49.54 58.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' ARG . 2.8 mt -52.2 -63.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LEU . 7.1 mtp180 -38.15 -48.36 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 9.5 mt -61.54 -55.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.469 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -51.3 -48.17 62.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.99 -39.6 90.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 mtpp -67.56 -43.57 80.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.435 HD22 ' CD1' ' A' ' 36' ' ' LEU . 94.4 mt -66.51 -64.02 0.95 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -40.58 -46.11 2.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -54.04 -65.55 0.55 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -39.53 -56.95 1.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 110.951 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 16.7 t -45.2 -52.33 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 17.6 t -47.64 -55.81 8.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.002 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.84 -23.89 65.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.256 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.6 OUTLIER 67.78 68.91 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.79 -52.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 36.4 p 38.41 84.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.343 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.49 -49.65 3.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -98.9 41.68 2.17 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.492 1.12 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -75.93 -43.67 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 0.751 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.501 ' CD2' ' HE3' ' A' ' 38' ' ' LYS . 1.3 mt -43.09 -71.51 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.43 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.0 t70 -36.92 -47.4 0.7 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.435 ' CD1' HD22 ' A' ' 21' ' ' LEU . 51.5 mt -63.23 -51.94 64.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' A' ' 34' ' ' LEU . 12.5 mt -56.8 -51.04 70.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.501 ' HE3' ' CD2' ' A' ' 34' ' ' LEU . 15.8 mttt -45.59 -55.0 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.81 -41.39 57.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.422 ' CD2' ' CD2' ' A' ' 14' ' ' LEU . 87.3 mt -68.62 -46.23 69.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . 0.413 ' N ' HD22 ' A' ' 78' ' ' LEU . 20.8 t30 -53.07 -21.07 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -123.87 44.37 2.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.049 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 13.0 p -122.12 150.52 42.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 108.316 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -84.08 49.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.471 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 38.4 tpp -48.9 157.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.423 ' N ' ' HG3' ' A' ' 45' ' ' MET . 8.9 m -151.77 163.91 38.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.9 mt -59.89 -55.87 21.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -52.57 -53.85 40.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.47 HD13 ' CD2' ' A' ' 10' ' ' LEU . 6.5 mt -60.42 -49.06 79.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.309 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.471 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 1.0 OUTLIER -42.41 -29.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -83.51 -59.06 2.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 46.0 p -53.53 -49.97 66.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.406 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.408 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 72.8 p -73.37 -34.07 65.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.417 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 58.24 35.0 24.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.345 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.469 HD11 ' CB ' ' A' ' 18' ' ' ALA . 5.4 tp -72.04 -27.21 26.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -51.02 -41.44 45.67 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.504 1.128 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.406 HG12 ' N ' ' A' ' 58' ' ' ALA . 8.6 p -80.93 -31.28 12.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.406 ' N ' HG12 ' A' ' 57' ' ' VAL . . . -59.57 -53.68 55.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.573 HG22 ' CH2' ' A' ' 82' ' ' TRP . 58.9 t -57.03 -64.43 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 t-20 -43.27 -51.89 6.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . 0.515 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.04 -37.96 4.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.499 1.125 . . . . 0.0 110.961 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 2.0 t -80.68 -54.63 10.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 0.77 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.426 ' NH2' ' HE2' ' A' ' 76' ' ' LYS . 68.6 ttt180 -49.35 -21.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.7 tttt -95.61 -40.8 9.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.515 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 12.3 m-70 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.408 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -74.36 -46.44 40.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.262 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.464 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 53.8 t -68.18 -26.67 34.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.406 ' CG1' ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.91 -46.49 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 30.0 t -48.61 -63.02 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.952 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.48 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.1 tp -49.29 -51.45 33.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.413 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -51.66 -39.61 58.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.306 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.426 ' HE2' ' NH2' ' A' ' 63' ' ' ARG . 6.1 mtpm? -67.09 -52.98 35.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 22.8 t -52.22 -43.43 39.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.546 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.2 mt -55.71 -34.98 65.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.461 ' CD1' HG13 ' A' ' 59' ' ' VAL . 1.5 mp -72.84 -50.75 30.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.0 tttp -59.63 -62.7 1.68 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -44.44 -49.64 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.573 ' CH2' HG22 ' A' ' 59' ' ' VAL . 49.4 m0 -63.68 -37.66 88.19 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -48.35 -58.74 4.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 83' ' ' LYS . 9.7 mtp180 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 13' ' ' GLU . 9.7 tp . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.406 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 1.9 tt0 -39.4 -64.34 0.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -45.83 -35.44 4.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.1 tt0 -76.63 -45.76 28.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 110.276 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.466 HD23 ' CD2' ' A' ' 40' ' ' LEU . 58.0 mt -57.21 -50.41 72.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mt -57.55 -39.58 76.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.58 -37.39 81.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.407 ' O ' ' N ' ' A' ' 20' ' ' LYS . 8.9 mt -67.69 -57.12 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.247 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.469 ' CB ' HD12 ' A' ' 55' ' ' ILE . . . -47.78 -46.69 30.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -30.35 70.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.8 OUTLIER -77.14 -22.76 52.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.441 HD21 ' CD1' ' A' ' 36' ' ' LEU . 98.2 mt -92.82 -62.17 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 0.412 ' C ' ' O ' ' A' ' 21' ' ' LEU . 6.1 mm-40 -37.35 -45.42 0.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.299 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.43 ' CG ' ' N ' ' A' ' 24' ' ' MET . 0.4 OUTLIER -54.48 -54.75 36.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -48.26 -50.66 28.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.983 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 16.8 t -55.59 -46.17 79.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.58 78.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.993 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 76.6 mtt-85 -77.16 0.53 21.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.308 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 40.54 65.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.113 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.9 -56.71 1.19 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.69 60.95 1.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -111.53 42.16 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.354 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 150.96 59.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -102.41 -15.27 16.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 0.752 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 22.8 tp -56.73 -64.79 0.76 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 109.298 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -41.0 -48.16 3.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.441 ' CD1' HD21 ' A' ' 21' ' ' LEU . 33.6 mt -61.41 -51.03 70.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.6 mt -57.82 -37.08 73.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.6 mttt -57.0 -65.4 0.62 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -41.23 -54.31 2.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.466 ' CD2' HD23 ' A' ' 14' ' ' LEU . 26.3 mt -41.26 -59.02 1.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 47.4 t-20 -47.43 -59.18 3.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.55 -62.69 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.962 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 97.9 m -43.24 133.93 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -72.44 81.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.401 ' HG2' ' NE1' ' A' ' 82' ' ' TRP . 30.8 tpp -71.92 147.09 47.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -137.92 -177.68 4.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.025 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.409 ' O ' ' HB2' ' A' ' 50' ' ' LEU . 5.2 mm -67.05 -60.53 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . 0.417 ' O ' ' OG1' ' A' ' 52' ' ' THR . 0.1 OUTLIER -47.02 -44.49 20.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.406 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 46.0 mt -67.32 -37.79 83.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.525 HD22 ' CD2' ' A' ' 82' ' ' TRP . 13.8 mt -58.23 -20.81 44.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -95.25 -66.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' THR . . . . . 0.417 ' OG1' ' O ' ' A' ' 48' ' ' GLN . 0.5 OUTLIER -42.19 -58.02 2.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 110.356 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.6 p -74.04 -25.06 59.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.416 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.459 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER 51.3 30.85 6.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.469 HD12 ' CB ' ' A' ' 18' ' ' ALA . 7.6 tp -67.53 -15.02 19.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.36 -29.52 71.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.019 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.459 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 2.1 p -93.99 -21.87 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.519 0.776 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -68.9 -50.52 48.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.52 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 75.7 t -57.37 -61.8 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.96 -49.19 8.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.253 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.3 -38.69 12.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 110.98 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 12.0 t -78.76 -47.58 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 0.784 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 54.7 ttt-85 -53.78 -14.96 1.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.436 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 2.7 tttm -99.43 -49.95 4.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.436 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 56.2 m-70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.609 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.63 -32.68 53.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 3.3 t -73.74 -23.29 19.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 4.8 t -90.53 -47.26 14.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 109.295 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 6.9 t -47.78 -47.76 30.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 110.07 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 2.5 mt -61.75 -57.43 11.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.415 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -49.14 -36.67 19.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 65.2 mttt -68.44 -56.77 7.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 28.0 t -50.04 -46.6 23.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.561 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 76.7 mt -54.46 -37.41 65.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.52 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.3 mp -69.75 -46.45 74.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 11.7 tttm -62.06 -65.71 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 57.6 m-20 -43.84 -49.85 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.561 ' CG ' ' O ' ' A' ' 78' ' ' LEU . 52.7 m0 -63.86 -38.71 92.1 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 7.0 tttm -37.88 -57.08 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 30.2 mtt180 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.956 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.449 ' CD2' HD13 ' A' ' 14' ' ' LEU . 3.0 tp . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -40.95 -59.22 1.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.39 -44.08 62.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.305 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 13' ' ' GLU . 1.5 tp10 -65.32 -47.81 75.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.449 HD13 ' CD2' ' A' ' 10' ' ' LEU . 31.0 mt -56.06 -37.5 69.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.5 mt -58.33 -65.5 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.27 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.9 mtp85 -39.46 -44.29 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.354 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 6.6 mt -58.26 -62.41 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.47 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -46.1 -59.18 3.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.69 -42.47 16.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.0 mtpt -63.24 -38.63 91.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.472 ' O ' ' N ' ' A' ' 23' ' ' LYS . 75.5 mt -75.01 -65.72 0.84 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 0.434 ' C ' ' O ' ' A' ' 21' ' ' LEU . 7.2 mm-40 -36.22 -32.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.334 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' LEU . 20.5 ttpt -72.73 -65.84 0.74 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.516 ' CG ' ' N ' ' A' ' 25' ' ' VAL . 0.7 OUTLIER -49.86 -41.93 46.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.516 ' N ' ' CG ' ' A' ' 24' ' ' MET . 61.2 t -61.63 -56.41 17.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 59.5 m -59.46 -49.01 79.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.969 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 58.1 mtp180 -63.58 -28.57 70.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.401 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 68.56 71.83 0.29 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -148.86 -53.43 0.17 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.458 ' CG2' ' HG3' ' A' ' 24' ' ' MET . 73.3 p 43.3 93.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -119.8 1.04 10.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.0 55.5 0.31 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.7 -44.56 11.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.301 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 10.4 tp -43.65 -66.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -41.27 -50.19 3.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 -179.929 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.437 HD11 ' CD2' ' A' ' 21' ' ' LEU . 22.1 mt -59.18 -47.48 85.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.9 mt -60.78 -41.59 95.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 21.1 mttt -51.46 -67.62 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -42.23 -56.05 3.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.456 HD13 ' CD1' ' A' ' 55' ' ' ILE . 70.8 mt -49.06 -49.3 42.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -61.17 -27.34 68.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -110.21 39.15 2.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.953 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.5 m -134.76 140.67 46.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 108.259 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -76.13 75.48 2.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.486 ' HE1' ' CZ2' ' A' ' 82' ' ' TRP . 38.0 tpp -68.11 153.15 44.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.002 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.412 ' N ' ' HG3' ' A' ' 45' ' ' MET . 30.2 m -137.81 164.17 29.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 26.2 mt -64.79 -53.79 37.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 14.0 tt0 -50.76 -50.41 55.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.421 ' C ' ' N ' ' A' ' 51' ' ' GLN . 11.6 mt -61.97 -47.84 83.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 2.3 mt -43.81 -27.38 0.33 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 33.1 mt-30 -85.92 -54.15 4.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.315 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 34.3 p -60.38 -58.03 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 110.384 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.41 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 61.1 p -65.77 -29.66 70.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.438 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 55.41 32.17 18.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.302 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.47 HD13 ' CB ' ' A' ' 18' ' ' ALA . 2.5 tp -70.11 -16.65 20.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.116 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -59.69 -40.53 96.64 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.522 1.139 . . . . 0.0 111.011 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 2.4 p -78.91 -37.72 20.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.267 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -53.46 -60.77 2.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.567 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -50.35 -69.22 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.28 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 t-20 -43.98 -42.37 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . 0.456 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -51.57 -36.66 39.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 0.0 111.048 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.438 HG21 ' CG2' ' A' ' 25' ' ' VAL . 2.7 t -80.79 -54.08 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 0.741 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.45 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 66.1 ttt180 -50.47 -20.68 1.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.102 . . . . 0.0 110.338 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 3.5 tttt -97.72 -40.81 8.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.456 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 14.1 m-70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.587 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' SER . 10.6 mttm . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -69.35 -41.98 75.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.312 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 45.5 t -74.8 -30.07 23.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.54 -26.28 7.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.4 OUTLIER -64.95 -60.15 3.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.984 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.7 tp -53.24 -56.45 16.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.447 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -43.89 -41.36 5.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.45 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 25.0 mttt -66.83 -52.67 41.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 54.9 t -52.46 -39.94 30.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.504 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 64.2 mt -61.86 -28.91 69.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.517 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.4 mp -80.62 -31.57 12.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.8 OUTLIER -75.28 -61.12 2.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.258 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -49.22 -46.0 45.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.567 ' CH2' HG21 ' A' ' 59' ' ' VAL . 49.1 m0 -65.35 -29.0 69.68 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -52.83 -60.82 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.337 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 110.291 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.469 ' CD1' ' OE2' ' A' ' 13' ' ' GLU . 1.4 tp . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.415 ' O ' ' CD1' ' A' ' 15' ' ' LEU . 9.2 tt0 -38.73 -30.98 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -76.98 -65.91 0.89 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.293 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.469 ' OE2' ' CD1' ' A' ' 10' ' ' LEU . 6.0 pt-20 -44.59 -39.26 4.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 110.278 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 39.9 mt -60.89 -54.79 40.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.45 ' CD2' ' HA ' ' A' ' 53' ' ' THR . 3.9 mt -57.5 -45.57 84.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.53 -38.31 66.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.344 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.437 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.6 mt -66.65 -59.11 4.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.474 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -47.91 -47.1 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.64 -27.57 68.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 17' ' ' ILE . 4.2 mtpt -80.87 -20.17 42.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.445 HD21 ' CD1' ' A' ' 36' ' ' LEU . 33.1 mt -92.4 -57.43 2.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 21' ' ' LEU . 2.1 mm-40 -38.94 -51.1 1.78 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.252 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.435 ' HG3' ' N ' ' A' ' 24' ' ' MET . 11.4 pttt -49.62 -50.37 43.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.435 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -53.68 -51.84 61.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.552 1.158 . . . . 0.0 110.989 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.574 HG13 ' CD2' ' A' ' 65' ' ' HIS . 93.0 t -63.96 -51.4 69.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.1 m -55.05 -43.52 73.89 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.004 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 4.8 mtp-105 -82.27 -0.47 45.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 49.37 72.75 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.61 -69.86 0.34 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 48.4 p 46.58 89.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.08 -42.63 2.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -115.9 57.98 0.48 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.472 1.107 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -91.16 -31.61 16.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 0.748 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.494 ' CD2' ' HE3' ' A' ' 38' ' ' LYS . 1.5 mt -42.87 -71.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.437 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.2 m-20 -37.43 -51.62 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.445 ' CD1' HD21 ' A' ' 21' ' ' LEU . 29.8 mt -58.26 -49.92 75.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 34' ' ' LEU . 8.4 mt -59.57 -52.45 65.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.494 ' HE3' ' CD2' ' A' ' 34' ' ' LEU . 13.7 mttt -45.27 -47.08 12.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.8 mmtt -58.91 -43.96 91.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 80.4 mt -63.08 -21.54 66.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -90.49 -1.57 57.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -129.67 29.15 5.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.0 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 67.9 m -127.62 135.45 50.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 108.301 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.418 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 2.7 pm0 -71.45 75.99 0.77 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.319 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.568 ' HE2' ' CZ2' ' A' ' 82' ' ' TRP . 53.9 tpp -65.02 151.78 45.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -141.14 165.06 28.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.055 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 29.6 mt -62.46 -52.94 53.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 2.5 tp60 -52.67 -50.57 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.413 ' O ' ' OG1' ' A' ' 53' ' ' THR . 66.0 mt -64.25 -46.75 82.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -44.5 -28.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 73.1 mt-30 -84.47 -56.52 3.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 43.3 p -56.64 -58.2 9.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.395 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.45 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 77.3 p -65.13 -29.56 70.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.452 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER 47.43 33.72 2.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.474 HD11 ' CB ' ' A' ' 18' ' ' ALA . 1.7 tp -68.01 -18.09 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.01 -44.53 94.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.039 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.452 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 3.2 p -71.08 -33.29 50.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.409 ' O ' ' CG2' ' A' ' 62' ' ' VAL . . . -62.81 -67.27 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.505 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 98.3 t -43.3 -62.4 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -52.52 -45.78 66.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.87 42.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.409 ' CG2' ' O ' ' A' ' 58' ' ' ALA . 2.0 t -84.75 -52.21 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.746 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 52.5 ttt-85 -51.41 -20.62 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.256 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.32 -60.74 2.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.574 ' CD2' HG13 ' A' ' 25' ' ' VAL . 97.7 m-70 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 109.582 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 4.1 mp0 -67.19 -50.14 62.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.257 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.451 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 39.7 t -59.79 -34.0 54.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.78 -33.75 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 23.7 t -51.92 -63.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.972 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.482 ' CD1' ' HG3' ' A' ' 38' ' ' LYS . 4.9 mt -55.66 -51.27 67.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -45.9 -38.64 7.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 9.6 mttt -67.91 -56.08 10.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.8 t -50.47 -47.64 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 73.8 mt -50.66 -39.03 49.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.505 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.4 mp -68.19 -55.55 15.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.9 tttm -57.42 -62.9 1.44 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 109.284 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . 0.413 ' C ' ' O ' ' A' ' 80' ' ' LYS . 13.8 m-20 -39.16 -49.17 1.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.15 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.568 ' CZ2' ' HE2' ' A' ' 45' ' ' MET . 47.8 m0 -67.31 -46.46 73.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 108.004 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -49.68 -26.21 3.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 110.303 -179.984 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.8 tp . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.493 ' OE1' ' CD2' ' A' ' 49' ' ' LEU . 33.5 tt0 -46.22 -58.72 3.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.404 ' HA ' ' CD1' ' A' ' 15' ' ' LEU . 1.9 mt-10 -47.38 -54.77 10.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -56.16 -46.67 79.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 57.2 mt -51.46 -43.26 62.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.404 ' CD1' ' HA ' ' A' ' 12' ' ' GLU . 3.4 mt -57.66 -61.52 2.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.69 -41.76 1.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.41 ' O ' ' N ' ' A' ' 20' ' ' LYS . 6.0 mt -64.37 -66.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.401 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -43.85 -59.62 2.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.363 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.6 mttt -45.72 -36.2 4.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.254 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.6 OUTLIER -71.05 -51.14 27.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 36.8 mt -60.06 -57.65 11.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -43.98 -43.99 6.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.6 ttmt -62.37 -58.86 6.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.336 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.437 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.2 OUTLIER -44.58 -48.34 10.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.971 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.45 ' O ' ' N ' ' A' ' 28' ' ' LYS . 38.6 t -59.0 -61.37 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.3 m -42.33 -56.5 2.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mtm180 -67.4 -25.11 65.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.25 64.33 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -167.65 67.78 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 38.3 p -77.29 84.59 3.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.405 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -105.02 51.49 0.76 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 152.38 44.78 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.35 -46.22 10.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 0.739 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 11.0 tp -40.96 -56.91 2.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.5 -59.03 3.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.428 HD11 ' CE ' ' A' ' 24' ' ' MET . 22.0 mt -51.28 -51.2 56.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 9.6 mt -54.53 -49.41 70.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 17.1 mttt -48.18 -60.76 2.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 11.9 mmtm -45.88 -57.7 4.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 74.2 mt -42.24 -56.85 2.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -42.45 -58.17 2.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 38.1 m -56.8 -52.73 63.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.965 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 98.1 m -48.17 128.67 14.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 108.331 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -74.17 74.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.276 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.473 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 46.6 tpp -57.63 152.65 14.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.401 ' N ' ' HG3' ' A' ' 45' ' ' MET . 4.1 m -137.41 168.77 18.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.999 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 55.4 mt -61.98 -57.92 9.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 6.3 tt0 -51.98 -49.76 62.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.493 ' CD2' ' OE1' ' A' ' 11' ' ' GLU . 35.4 mt -62.74 -36.29 82.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.518 HD23 ' CD2' ' A' ' 82' ' ' TRP . 2.2 mt -59.48 -21.17 59.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 28.2 mt-30 -94.95 -38.93 10.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.314 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' THR . . . . . 0.426 ' OG1' ' N ' ' A' ' 53' ' ' THR . 17.9 p -71.56 -58.5 3.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.372 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.426 ' N ' ' OG1' ' A' ' 52' ' ' THR . 48.4 p -68.03 -19.56 64.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.432 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 46.37 28.83 0.76 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.401 HD11 ' CB ' ' A' ' 18' ' ' ALA . 7.5 tp -67.66 -14.78 18.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.333 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.73 -36.41 92.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.464 1.103 . . . . 0.0 110.973 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 7.1 p -86.34 -29.51 6.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 0.0 109.347 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -60.44 -49.67 76.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.569 HG22 ' CH2' ' A' ' 82' ' ' TRP . 85.5 t -61.89 -65.91 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -43.13 -45.68 5.55 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . 0.591 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -49.6 -38.06 27.91 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.428 ' N ' ' O ' ' A' ' 59' ' ' VAL . 2.1 t -79.4 -54.44 11.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.472 0.748 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.0 ttt-85 -50.84 -19.37 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -100.97 -40.1 7.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.591 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 10.8 m170 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.648 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.471 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -62.61 -52.71 62.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 46.6 t -55.99 -31.69 31.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.7 t -85.35 -26.34 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.2 OUTLIER -67.53 -63.61 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.025 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.49 -44.38 25.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.35 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -57.44 -43.65 84.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 109.29 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 80.3 mttt -62.71 -53.17 58.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 42.1 t -52.32 -42.35 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.501 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 75.0 mt -64.1 -37.01 85.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.551 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.4 mp -73.05 -41.8 59.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -66.22 -65.24 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 34.2 m-20 -43.29 -52.75 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.569 ' CH2' HG22 ' A' ' 59' ' ' VAL . 52.6 m0 -59.4 -39.3 82.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 108.006 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -41.58 -44.78 3.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.411 ' O ' ' C ' ' A' ' 11' ' ' GLU . 2.4 tp . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.417 ' CD ' ' CD2' ' A' ' 49' ' ' LEU . 25.2 tt0 -38.14 -41.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.49 -64.48 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.404 ' CD ' ' SG ' ' A' ' 43' ' ' CYS . 2.6 pt-20 -47.28 -36.36 9.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 85.3 mt -63.71 -49.03 74.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.6 mt -62.32 -44.89 95.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.52 -39.52 70.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.28 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 5.2 mt -67.72 -64.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 109.269 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.481 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -41.31 -61.4 1.04 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -45.18 -42.78 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.3 mtpt -64.07 -51.97 61.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.42 ' CD1' HD12 ' A' ' 55' ' ' ILE . 79.4 mt -58.49 -60.83 3.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.31 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -43.82 -42.19 5.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.272 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tppp? -65.11 -59.38 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.457 ' HE1' ' CD1' ' A' ' 36' ' ' LEU . 0.4 OUTLIER -46.21 -57.36 4.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.458 1.099 . . . . 0.0 110.976 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.528 ' CG1' ' CE1' ' A' ' 65' ' ' HIS . 43.8 t -50.72 -61.71 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.339 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 21.7 m -45.31 -53.61 8.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.025 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 78.9 mtp180 -64.29 -24.86 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 67.28 65.04 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.311 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 tmtm? -138.35 -57.79 0.64 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 33.3 p 42.78 81.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 24.6 11.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 110.303 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.61 39.39 0.06 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.459 1.1 . . . . 0.0 110.997 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.19 -44.27 65.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.456 ' HB2' ' CG2' ' A' ' 71' ' ' VAL . 4.3 tp -46.73 -65.28 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -40.6 -51.21 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.457 ' CD1' ' HE1' ' A' ' 24' ' ' MET . 37.9 mt -57.88 -51.41 69.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 8.5 mt -56.58 -45.46 81.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 34.3 mttt -49.73 -61.42 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -46.09 -49.94 15.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 85.2 mt -53.86 -48.14 70.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.277 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . 0.425 ' N ' HD22 ' A' ' 78' ' ' LEU . 12.2 t-20 -58.95 -25.84 63.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -109.79 39.34 2.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.404 ' SG ' ' CD ' ' A' ' 13' ' ' GLU . 10.0 m -133.08 128.41 36.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 108.305 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 pt20 -70.68 67.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.551 ' SD ' ' CE2' ' A' ' 82' ' ' TRP . 5.2 ttm -63.53 149.1 47.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -128.62 175.31 8.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 109.954 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 40.1 mt -69.4 -54.97 16.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.53 -45.44 62.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.417 ' CD2' ' CD ' ' A' ' 11' ' ' GLU . 67.1 mt -69.28 -31.91 70.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 2.9 mt -57.07 -23.01 43.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 42.7 mt-30 -94.31 -40.25 10.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 110.348 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 17.1 p -69.04 -48.96 61.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.42 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 55' ' ' ILE . 53.5 p -81.1 -20.16 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.407 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.447 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER 37.73 31.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.481 HD13 ' CB ' ' A' ' 18' ' ' ALA . 4.3 tp -67.52 -12.04 14.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.17 -28.71 71.16 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.47 1.106 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.447 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 2.0 p -93.66 -26.2 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.525 0.779 . . . . 0.0 109.269 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -64.78 -51.04 64.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.544 HG22 ' CH2' ' A' ' 82' ' ' TRP . 77.5 t -56.78 -61.11 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -40.79 -54.56 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . 0.535 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -43.07 -43.49 5.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 4.6 t -73.78 -42.17 54.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.525 0.78 . . . . 0.0 109.268 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.439 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 70.1 ttt180 -59.37 -12.74 6.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -106.7 -48.42 3.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.535 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 8.2 m170 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.6 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 73' ' ' SER . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.7 -53.25 23.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.456 ' CG2' ' HB2' ' A' ' 34' ' ' LEU . 4.0 t -61.45 -29.95 47.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -82.17 -36.58 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.5 OUTLIER -53.64 -60.45 3.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.03 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.7 tp -55.93 -60.01 4.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.423 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -40.48 -41.53 1.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.439 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.6 mttt -65.32 -54.58 26.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 79.7 t -52.48 -46.07 47.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.425 HD22 ' N ' ' A' ' 41' ' ' ASN . 37.8 mt -55.89 -37.47 68.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.539 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.3 mp -69.36 -46.91 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.279 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -56.75 -67.98 0.26 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 14.1 m-20 -45.14 -58.95 2.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.551 ' CE2' ' SD ' ' A' ' 45' ' ' MET . 36.5 m0 -47.78 -36.18 11.2 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 2.2 tttm -55.83 -65.52 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 17.0 tp . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -55.05 -53.12 59.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -55.02 -33.66 62.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.54 -40.62 29.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.351 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.465 HD22 ' CE ' ' A' ' 45' ' ' MET . 65.3 mt -57.61 -51.54 69.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 mt -53.46 -45.05 69.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -54.35 -46.29 72.92 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.415 HG22 ' CD1' ' A' ' 55' ' ' ILE . 4.5 mt -62.74 -63.77 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.474 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -41.23 -65.58 0.42 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.1 mmtt -40.98 -39.52 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' ILE . 2.8 mtpt -67.8 -51.5 48.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.4 HD12 ' CG2' ' A' ' 17' ' ' ILE . 71.5 mt -61.63 -58.65 7.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 0.428 ' N ' ' O ' ' A' ' 18' ' ' ALA . 7.5 mm-40 -45.66 -42.01 10.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.3 ttmt -63.15 -55.34 26.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -50.34 -50.77 50.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 110.987 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.52 HG13 ' CG ' ' A' ' 65' ' ' HIS . 24.4 t -52.81 -58.75 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.55 -56.77 2.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.016 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 14.3 mtp180 -67.39 -27.77 67.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 110.297 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.63 64.6 0.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 109.299 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.421 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.14 -51.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.421 ' C ' ' O ' ' A' ' 29' ' ' LYS . 68.3 p 37.04 89.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.395 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -113.37 -41.05 3.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -116.3 50.01 0.82 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -82.0 -35.05 29.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.327 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.455 HD12 ' CD1' ' A' ' 74' ' ' LEU . 9.3 tp -48.94 -67.03 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -39.8 -45.67 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 33.8 mt -64.64 -51.69 61.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.251 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 12.4 mt -57.96 -31.78 67.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 41' ' ' ASN . 55.4 mttt -62.06 -69.01 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.1 mmtm -41.65 -55.43 2.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.469 HD11 ' CD1' ' A' ' 55' ' ' ILE . 61.9 mt -43.92 -41.75 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . 0.44 ' N ' ' O ' ' A' ' 38' ' ' LYS . 2.5 t-20 -65.46 -47.09 77.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.4 45.28 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.439 ' O ' ' N ' ' A' ' 45' ' ' MET . 17.7 m -143.03 124.72 14.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.28 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -68.47 64.68 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.554 ' SD ' ' CZ2' ' A' ' 82' ' ' TRP . 25.7 ttm -62.52 151.06 38.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 111.0 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.3 m -128.08 -168.49 1.91 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 110.011 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 14.4 mt -81.14 -56.43 6.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -44.99 -46.04 10.94 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.423 1.077 . . . . 0.0 110.298 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 3.4 mt -67.75 -44.18 78.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 10.8 mt -48.63 -25.78 1.93 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 65.8 mt-30 -89.54 -65.1 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.5 p -46.87 -57.13 5.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 110.401 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 20.1 p -67.84 -30.68 70.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 0.0 110.454 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 53.58 33.17 15.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.564 HG22 ' CH2' ' A' ' 82' ' ' TRP . 2.2 tp -67.61 -31.04 50.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -43.78 -39.92 5.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.527 1.142 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.414 HG11 ' N ' ' A' ' 58' ' ' ALA . 12.0 p -82.17 -30.48 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 0.763 . . . . 0.0 109.296 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 55' ' ' ILE . . . -60.95 -60.82 3.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.487 HG22 ' CH2' ' A' ' 82' ' ' TRP . 87.2 t -52.1 -66.49 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.3 t-20 -45.82 -48.87 15.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -46.81 -38.41 10.06 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.524 1.14 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.403 ' CG2' ' O ' ' A' ' 58' ' ' ALA . 2.2 t -73.14 -52.37 22.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.492 ' HG3' ' CB ' ' A' ' 75' ' ' ALA . 0.4 OUTLIER -48.23 -21.51 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -97.99 -41.08 8.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.52 ' CG ' HG13 ' A' ' 25' ' ' VAL . 14.0 m-70 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.604 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.9 -49.1 31.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 33.5 t -64.25 -29.3 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.3 t -85.22 -40.37 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.259 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 69' ' ' LYS . 29.3 t -59.18 -61.63 2.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.965 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.455 ' CD1' HD12 ' A' ' 34' ' ' LEU . 4.9 mt -46.47 -51.17 15.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.492 ' CB ' ' HG3' ' A' ' 63' ' ' ARG . . . -49.5 -49.08 47.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.437 ' HG3' ' CD ' ' A' ' 63' ' ' ARG . 21.8 mttm -56.07 -50.16 71.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 72.4 t -54.5 -44.28 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 42.3 mt -65.18 -23.94 67.24 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.479 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 0.7 OUTLIER -81.91 -30.51 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -72.71 -66.51 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 -47.1 -44.5 21.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.564 ' CH2' HG22 ' A' ' 55' ' ' ILE . 41.4 m0 -63.63 -36.46 83.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 107.96 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -57.15 -46.34 82.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.278 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.408 ' HG ' ' CD1' ' A' ' 14' ' ' LEU . 5.6 tp . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.7 tt0 -42.03 -55.66 3.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.138 . . . . 0.0 110.333 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -54.99 -59.45 4.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -46.61 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.408 ' CD1' ' HG ' ' A' ' 10' ' ' LEU . 65.9 mt -52.51 -46.72 66.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.8 mt -54.75 -62.46 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.0 mtt-85 -40.16 -44.2 1.79 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 7.1 mt -59.67 -63.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.45 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -46.54 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -41.38 6.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.2 -50.56 65.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.445 HD23 ' CD1' ' A' ' 36' ' ' LEU . 46.4 mt -58.22 -61.51 2.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -39.06 -53.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.09 . . . . 0.0 110.251 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.2 ttmm -53.0 -62.62 1.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.458 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.6 OUTLIER -40.78 -49.26 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -179.966 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.459 HG12 ' CD2' ' A' ' 65' ' ' HIS . 49.9 t -59.91 -65.4 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.77 -54.87 3.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.014 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 19.9 mtp85 -64.75 -28.02 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.73 68.69 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tptm -138.78 -51.87 0.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 22.5 p 38.95 65.31 0.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -108.99 38.54 2.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 161.61 44.37 0.02 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.479 1.112 . . . . 0.0 110.965 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.66 -37.03 28.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 0.786 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.505 ' CD2' ' HE3' ' A' ' 38' ' ' LYS . 0.5 OUTLIER -44.59 -71.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 34' ' ' LEU . 8.0 t0 -36.21 -47.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.458 HD12 ' CE ' ' A' ' 24' ' ' MET . 41.6 mt -63.44 -52.92 59.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' LEU . 13.4 mt -56.78 -40.5 75.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.505 ' HE3' ' CD2' ' A' ' 34' ' ' LEU . 49.6 mttt -58.25 -61.54 2.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 24.4 mmtt -44.17 -39.57 4.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.453 ' CD1' HG12 ' A' ' 55' ' ' ILE . 47.5 mt -65.94 -47.38 74.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.277 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -55.0 -49.31 71.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.14 -52.98 22.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.008 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 8.7 m -47.94 145.58 2.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 108.317 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -89.31 80.46 6.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.272 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.474 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 36.1 tpp -63.49 153.38 35.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.162 . . . . 0.0 111.007 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.42 ' N ' ' HG3' ' A' ' 45' ' ' MET . 4.2 m -134.4 167.08 21.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.008 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.7 mt -66.97 -59.41 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -47.71 -50.28 25.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.339 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.413 ' O ' ' OG1' ' A' ' 53' ' ' THR . 32.8 mt -62.99 -46.76 86.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.518 HD22 ' CD2' ' A' ' 82' ' ' TRP . 5.5 mt -44.72 -27.26 0.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . 0.411 ' N ' ' C ' ' A' ' 49' ' ' LEU . 25.8 mt-30 -85.14 -52.55 5.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.273 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 39.2 p -61.81 -52.38 64.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.418 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.413 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 60.2 p -70.34 -31.37 68.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.387 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 54.0 31.89 14.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.494 HG22 ' CH2' ' A' ' 82' ' ' TRP . 1.1 tp -68.17 -10.98 13.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.77 -46.36 93.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 2.4 p -74.34 -28.64 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 0.775 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -62.81 -67.03 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.557 HG23 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -45.96 -62.7 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -45.51 -47.56 14.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.62 -37.26 6.69 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.515 1.134 . . . . 0.0 110.977 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.414 ' C ' ' N ' ' A' ' 64' ' ' LYS . 5.5 t -77.21 -45.98 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 0.777 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.469 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 1.4 ttp180 -52.67 -15.39 0.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.55 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 21.2 ttpt -97.57 -51.11 4.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.55 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 58.3 m-70 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.632 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 10.4 mttt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -67.51 -52.94 33.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.289 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.414 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 3.3 t -51.05 -31.08 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 5.2 t -85.16 -41.55 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.88 -52.31 50.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.469 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.1 tp -57.25 -61.92 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.473 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -39.58 -39.89 0.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.251 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.469 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 16.5 mttm -67.0 -57.82 6.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.327 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.5 t -49.14 -45.05 17.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.444 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 62.3 mt -60.99 -33.37 73.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 1.0 OUTLIER -73.75 -44.85 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.464 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 7.3 tttt -66.04 -65.72 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 81.3 m-20 -40.33 -56.47 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.557 ' CH2' HG23 ' A' ' 59' ' ' VAL . 49.3 m0 -55.79 -44.09 77.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 108.001 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.464 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -39.67 -56.59 1.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.461 ' CD1' ' HB3' ' A' ' 43' ' ' CYS . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.458 ' HB2' ' CD2' ' A' ' 49' ' ' LEU . 36.2 tt0 -47.31 -48.23 25.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 110.245 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -61.14 -25.38 66.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.922 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.467 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 2.1 tp10 -85.29 -43.11 14.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.316 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.467 ' CD2' ' HE3' ' A' ' 45' ' ' MET . 48.0 mt -54.59 -40.07 68.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.8 mt -54.92 -67.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.237 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.1 mpt_? -38.72 -45.48 1.12 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 110.252 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.417 HG23 ' CD1' ' A' ' 55' ' ' ILE . 10.3 mt -56.86 -61.01 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.469 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -46.09 -62.86 1.15 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -40.88 -33.13 0.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -74.8 -50.27 17.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.441 ' N ' ' O ' ' A' ' 18' ' ' ALA . 33.1 mt -63.57 -32.51 74.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -75.44 -38.47 59.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.303 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm -69.31 -61.81 1.64 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.453 ' HG3' ' N ' ' A' ' 25' ' ' VAL . 1.3 ptp -43.2 -37.93 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.493 HG11 ' CD2' ' A' ' 65' ' ' HIS . 47.6 t -69.52 -68.35 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.2 t -43.41 -52.14 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.964 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.8 mmt-85 -64.66 -29.06 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.6 OUTLIER 72.76 73.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.422 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.4 OUTLIER -145.18 -55.08 0.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.422 ' C ' ' O ' ' A' ' 29' ' ' LYS . 20.6 p 37.15 78.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.31 -6.32 12.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -149.23 55.62 0.49 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.523 1.139 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -89.21 -45.43 9.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.309 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 13.6 tp -44.84 -64.57 0.68 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -40.4 -51.42 2.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 21.7 mt -59.05 -50.94 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.448 HD21 ' CD1' ' A' ' 78' ' ' LEU . 5.5 mt -55.87 -45.31 78.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.256 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 16.3 mttt -51.97 -59.34 4.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -48.73 -54.71 13.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.45 HD13 ' CD1' ' A' ' 55' ' ' ILE . 88.5 mt -46.08 -57.31 4.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -42.94 -58.84 2.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.31 -59.18 5.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.997 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.461 ' HB3' ' CD1' ' A' ' 10' ' ' LEU . 94.2 m -42.65 127.82 3.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.71 85.49 1.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.3 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.473 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 53.4 tpp -74.07 153.06 39.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.428 ' N ' ' HG3' ' A' ' 45' ' ' MET . 73.2 m -141.9 170.08 16.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 4.0 mt -61.33 -51.99 66.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.454 1.097 . . . . 0.0 109.271 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.93 -53.74 45.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.458 ' CD2' ' HB2' ' A' ' 11' ' ' GLU . 11.1 mt -59.52 -53.87 53.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.498 HD23 ' CD2' ' A' ' 82' ' ' TRP . 0.5 OUTLIER -41.11 -45.16 2.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -64.44 -65.75 0.63 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' THR . . . . . 0.4 ' OG1' ' OE2' ' A' ' 11' ' ' GLU . 16.9 p -50.5 -58.73 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.424 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.433 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 58.3 p -59.65 -43.06 94.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.39 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 50' ' ' LEU . 0.0 OUTLIER 69.01 28.8 5.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.559 HG22 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -68.01 -21.86 27.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.88 -39.24 77.41 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.424 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 7.0 p -81.4 -29.43 10.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 0.767 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -62.82 -62.74 1.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.477 HG21 ' CH2' ' A' ' 82' ' ' TRP . 60.1 t -47.95 -63.31 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.4 t-20 -45.15 -48.99 12.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -49.62 -32.55 16.78 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 2.3 t -84.73 -49.75 15.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.518 0.775 . . . . 0.0 109.304 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.471 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 63.9 ttt180 -57.14 -15.78 6.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -86.35 -60.6 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.493 ' CD2' HG11 ' A' ' 25' ' ' VAL . 99.4 m-70 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.626 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 73' ' ' SER . 5.9 mttm . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -62.33 -53.73 50.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 42.0 t -57.5 -35.25 49.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.304 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.98 -21.42 11.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 69' ' ' LYS . 3.7 t -65.16 -67.31 0.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.998 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 2.5 mt -50.28 -51.32 45.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -45.58 -45.7 13.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.284 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.471 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.5 mttt -62.07 -48.87 78.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 20.9 t -56.29 -46.61 81.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.542 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 55.7 mt -52.99 -42.15 65.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.344 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 1.4 mp -63.22 -48.75 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.44 ' C ' ' N ' ' A' ' 82' ' ' TRP . 6.1 tttt -65.59 -68.04 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . 0.42 ' C ' ' O ' ' A' ' 80' ' ' LYS . 9.7 m-20 -38.96 -31.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.559 ' CH2' HG22 ' A' ' 55' ' ' ILE . 41.9 m0 -81.95 -54.11 5.59 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -40.06 -41.92 1.32 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.315 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 5.5 tp . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.461 ' HG2' ' CD1' ' A' ' 15' ' ' LEU . 13.7 tt0 -46.76 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -42.03 -42.66 2.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.266 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -70.34 -45.42 66.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 63.8 mt -57.64 -49.23 77.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.461 ' CD1' ' HG2' ' A' ' 11' ' ' GLU . 3.7 mt -56.7 -43.7 80.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -55.53 -46.13 77.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.302 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.436 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.0 mt -59.24 -64.83 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.463 ' CB ' HD12 ' A' ' 55' ' ' ILE . . . -41.51 -54.74 3.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.14 -43.24 61.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 17' ' ' ILE . 1.2 mtpt -62.39 -28.66 69.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.48 ' O ' ' HG2' ' A' ' 24' ' ' MET . 82.2 mt -86.57 -68.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 18' ' ' ALA . 6.0 mm-40 -38.3 -30.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . 1.7 ttpt -75.81 -68.4 0.58 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.48 ' HG2' ' O ' ' A' ' 21' ' ' LEU . 1.9 ptp -46.44 -37.87 8.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 111.039 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.436 ' N ' ' CG ' ' A' ' 24' ' ' MET . 77.2 t -67.37 -50.51 61.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 4.0 p -59.74 -38.88 82.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -79.35 -28.36 42.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 72.23 61.95 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.86 50.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.472 ' CG2' ' HG3' ' A' ' 24' ' ' MET . 68.6 p -64.1 105.87 0.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -112.14 -21.39 11.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.409 ' O ' ' CD1' ' A' ' 36' ' ' LEU . . . -133.26 54.33 0.77 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.448 1.093 . . . . 0.0 110.937 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -84.65 -50.91 7.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.6 tp -47.73 -60.42 2.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -44.86 -46.23 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.429 HD11 ' CD2' ' A' ' 21' ' ' LEU . 26.9 mt -63.49 -48.78 76.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.473 HD21 ' CD1' ' A' ' 78' ' ' LEU . 24.1 mt -58.06 -33.72 69.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 41' ' ' ASN . 41.8 mttt -63.79 -66.47 0.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.7 mmtt -40.64 -46.2 2.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 48.1 mt -55.66 -49.73 72.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . 0.432 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.6 t30 -65.41 -17.92 64.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.33 31.57 5.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.974 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.38 135.58 42.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 108.344 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.29 70.46 0.59 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.487 ' HE2' ' CZ2' ' A' ' 82' ' ' TRP . 49.1 tpp -62.44 151.23 37.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.12 . . . . 0.0 110.989 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.409 ' N ' ' HG3' ' A' ' 45' ' ' MET . 7.6 m -136.77 162.57 32.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.015 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 19.2 mt -62.36 -55.46 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -49.96 -55.37 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.41 ' O ' ' OG1' ' A' ' 53' ' ' THR . 15.9 mt -58.75 -48.32 81.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.484 HD22 ' CD2' ' A' ' 82' ' ' TRP . 3.0 mt -39.93 -40.72 1.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 69.7 mt-30 -70.56 -62.28 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 66.9 p -51.0 -58.1 6.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.41 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 66.3 p -62.3 -30.88 71.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.404 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.439 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER 52.6 33.25 13.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.32 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.463 HD12 ' CB ' ' A' ' 18' ' ' ALA . 1.5 tp -69.72 -22.03 24.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.9 -41.4 76.27 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 0.0 111.051 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.439 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 7.3 p -75.59 -34.24 28.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.412 ' N ' HG12 ' A' ' 57' ' ' VAL . . . -58.17 -66.46 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.349 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.557 HG23 ' CH2' ' A' ' 82' ' ' TRP . 61.8 t -40.54 -66.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -46.12 -49.57 16.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 109.301 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.43 -35.76 5.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.119 . . . . 0.0 110.987 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 2.2 t -80.32 -52.88 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.433 ' NE ' ' HG2' ' A' ' 76' ' ' LYS . 74.2 ttt-85 -56.86 -16.29 6.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.11 -11.18 26.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.145 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 89.3 m-70 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.62 179.981 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 -82.45 -46.87 12.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 24.0 t -63.85 -30.24 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.5 t -85.07 -37.59 12.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.55 -57.97 5.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 8.5 tp -61.37 -48.87 79.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.463 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -48.05 -37.43 15.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.433 ' HG2' ' NE ' ' A' ' 63' ' ' ARG . 4.4 mtpm? -69.37 -57.78 4.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.431 ' O ' ' N ' ' A' ' 81' ' ' ASN . 40.4 t -48.11 -39.91 8.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.527 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 72.5 mt -60.81 -41.05 94.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.463 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -65.78 -46.49 88.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.43 ' C ' ' N ' ' A' ' 82' ' ' TRP . 2.0 tttp -68.15 -67.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . 0.431 ' N ' ' O ' ' A' ' 77' ' ' VAL . 18.7 m-20 -39.23 -31.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.557 ' CH2' HG23 ' A' ' 59' ' ' VAL . 35.4 m0 -81.31 -54.32 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -40.29 -55.68 2.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 19.4 mtp180 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -179.995 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.8 tp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.438 ' HG2' ' CD1' ' A' ' 15' ' ' LEU . 18.3 tt0 -47.25 -64.72 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 110.335 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -47.26 -32.91 4.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -75.03 -46.01 37.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.29 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.47 ' CD2' HD23 ' A' ' 40' ' ' LEU . 58.9 mt -58.23 -51.51 69.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.438 ' CD1' ' HG2' ' A' ' 11' ' ' GLU . 1.6 mt -54.26 -45.24 72.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -53.22 -47.87 68.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.434 ' O ' ' N ' ' A' ' 20' ' ' LYS . 6.1 mt -60.31 -69.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.47 ' CB ' HD12 ' A' ' 55' ' ' ILE . . . -39.12 -62.9 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.17 -44.39 3.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.2 OUTLIER -61.5 -48.05 82.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.424 ' HA ' ' SD ' ' A' ' 24' ' ' MET . 4.5 mt -63.64 -46.11 87.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 -46.29 -41.96 13.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.313 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -67.69 -55.89 11.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.346 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.469 ' HE2' ' CD1' ' A' ' 36' ' ' LEU . 0.9 OUTLIER -49.72 -46.21 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.519 HG12 ' CG ' ' A' ' 65' ' ' HIS . 16.3 t -60.22 -50.5 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 47.2 t -53.98 -56.99 12.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.989 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.82 -8.89 52.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 50.37 70.37 0.52 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tptt -172.9 60.34 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.406 ' CG2' ' HB3' ' A' ' 24' ' ' MET . 3.0 p -66.93 78.48 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.406 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -89.58 40.62 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.32 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 157.65 50.13 0.01 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.485 1.115 . . . . 0.0 110.996 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.97 -39.68 15.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.787 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.493 ' CD2' ' HE2' ' A' ' 38' ' ' LYS . 1.8 mt -44.12 -70.85 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.48 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.3 m-20 -33.81 -52.06 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.469 ' CD1' ' HE2' ' A' ' 24' ' ' MET . 25.3 mt -59.19 -54.63 44.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 34' ' ' LEU . 7.1 mt -56.06 -53.68 54.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.493 ' HE2' ' CD2' ' A' ' 34' ' ' LEU . 54.7 mttm -44.21 -58.2 3.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 42' ' ' SER . 1.1 mptp? -48.45 -55.53 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.47 HD23 ' CD2' ' A' ' 14' ' ' LEU . 54.0 mt -46.52 -55.99 6.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -52.12 -27.16 13.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 39' ' ' LYS . 0.1 OUTLIER -106.35 40.87 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.028 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 51.0 m -137.1 133.77 35.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 108.317 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -73.08 68.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.556 ' SD ' ' CE2' ' A' ' 82' ' ' TRP . 10.8 ttm -71.68 150.93 44.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 111.034 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -130.11 -175.78 3.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.004 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 56.3 mt -72.56 -55.36 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -49.48 -50.31 41.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.308 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.43 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 9.2 mt -65.13 -40.76 94.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.418 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 3.3 mt -51.53 -22.25 3.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.8 mt-30 -93.69 -64.24 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.2 p -45.97 -58.14 3.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.404 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.405 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 25.7 p -63.69 -33.01 74.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.414 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 1.1 mtt180 58.57 30.67 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.24 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.47 HD12 ' CB ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -67.73 -20.41 26.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.29 -33.68 71.43 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.414 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 9.5 p -87.37 -30.99 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 0.0 109.34 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.408 ' N ' HG11 ' A' ' 57' ' ' VAL . . . -63.22 -56.93 12.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . . . . . . . . . 87.0 t -53.34 -61.27 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.238 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -49.14 -44.58 42.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.138 . . . . 0.0 109.344 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . 0.569 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -51.11 -34.28 31.49 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.515 1.134 . . . . 0.0 110.98 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 2.3 t -81.69 -53.28 12.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 0.735 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.476 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 65.6 ttt180 -52.0 -19.99 2.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -99.5 -40.15 7.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.088 . . . . 0.0 109.323 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.569 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.5 m-70 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 0.0 109.611 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 73' ' ' SER . 22.7 mttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -69.95 -46.89 64.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . 0.477 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 49.9 t -67.67 -32.08 55.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -82.16 -30.53 9.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.253 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.6 OUTLIER -56.89 -66.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.4 ' CD2' ' HG2' ' A' ' 38' ' ' LYS . 0.4 OUTLIER -50.77 -46.95 59.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -51.88 -46.08 64.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.476 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 78.8 mttt -64.98 -52.5 55.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -53.71 -44.2 57.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.406 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 49.2 mt -56.0 -35.54 66.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.416 HD13 ' N ' ' A' ' 79' ' ' ILE . 1.4 mp -72.12 -48.93 46.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.4 tttt -63.6 -63.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -42.18 -50.98 4.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.556 ' CE2' ' SD ' ' A' ' 45' ' ' MET . 33.8 m0 -63.38 -41.71 98.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 108.008 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 1.4 tttt -36.94 -53.98 0.95 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.8 tp . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.425 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 35.3 tt0 -46.27 -63.86 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.123 . . . . 0.0 110.326 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.7 mp0 -49.14 -27.99 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -80.74 -47.65 13.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 110.284 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.412 HD21 ' CE ' ' A' ' 45' ' ' MET . 85.2 mt -51.37 -49.42 61.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.9 mt -58.77 -48.32 81.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.15 -45.63 61.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.509 1.131 . . . . 0.0 110.326 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.463 ' O ' ' N ' ' A' ' 20' ' ' LYS . 4.4 mt -60.92 -66.61 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.466 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -41.16 -58.94 1.64 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -44.49 -40.36 5.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.2 OUTLIER -67.31 -51.36 53.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.429 HD12 ' CG2' ' A' ' 17' ' ' ILE . 21.3 mt -59.7 -59.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -43.94 -43.36 6.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 110.326 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.7 tppt? -62.9 -64.89 0.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.445 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.7 OUTLIER -38.19 -48.47 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 111.049 179.969 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.536 HG13 ' CD2' ' A' ' 65' ' ' HIS . 69.1 t -61.42 -62.15 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.1 t -42.85 -49.57 5.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.117 . . . . 0.0 110.005 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 28.4 mmt180 -72.3 -28.44 63.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 71.03 75.52 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 -55.83 0.24 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 46.2 p 42.41 85.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 110.401 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -120.41 8.16 10.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -164.22 53.56 0.28 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -85.68 -38.16 18.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 0.0 109.288 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 35' ' ' ASP . 12.3 tp -50.87 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.1 m-20 -39.94 -48.23 2.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 13.8 mt -64.15 -59.07 4.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.3 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 7.7 mt -48.37 -39.83 23.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.422 ' O ' ' N ' ' A' ' 41' ' ' ASN . 43.6 mttt -57.47 -65.92 0.55 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.5 mmtm -41.9 -51.61 4.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 77.6 mt -52.57 -44.82 66.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' ' O ' ' A' ' 38' ' ' LYS . 15.7 t-20 -65.06 -27.39 68.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 1.4 t -110.92 46.27 1.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.989 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.417 ' O ' ' N ' ' A' ' 45' ' ' MET . 2.3 m -141.53 127.39 19.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 108.319 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -65.67 74.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.579 ' SD ' ' CE2' ' A' ' 82' ' ' TRP . 9.8 ttm -73.64 151.23 40.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.3 m -130.79 171.58 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.008 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.4 mm -68.38 -60.69 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 17.5 tm0? -49.36 -45.74 46.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.425 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 56.2 mt -65.57 -45.43 83.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' A' ' 54' ' ' ARG . 0.8 OUTLIER -42.62 -40.69 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.939 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.3 mt-30 -72.33 -65.22 0.81 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 73.1 p -44.36 -40.8 5.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.392 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.416 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 75.3 p -82.85 -34.82 26.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.338 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 50' ' ' LEU . 0.1 OUTLIER 55.11 34.13 21.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.526 HG21 ' CH2' ' A' ' 82' ' ' TRP . 1.4 tp -69.63 -20.51 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.17 -28.4 54.19 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.535 1.147 . . . . 0.0 111.01 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.424 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 14.9 p -89.88 -29.31 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.318 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.41 ' N ' HG13 ' A' ' 57' ' ' VAL . . . -64.82 -60.57 2.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.548 HG22 ' CH2' ' A' ' 82' ' ' TRP . 90.0 t -48.87 -63.19 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.438 ' O ' ' N ' ' A' ' 63' ' ' ARG . 20.8 t-20 -44.42 -55.13 5.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.76 -37.94 0.44 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.491 1.119 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . 0.421 ' C ' ' N ' ' A' ' 64' ' ' LYS . 6.3 t -77.64 -48.05 24.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.438 ' N ' ' O ' ' A' ' 60' ' ' ASN . 0.2 OUTLIER -51.69 -16.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.421 ' N ' ' C ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -93.23 -53.82 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.536 ' CD2' HG13 ' A' ' 25' ' ' VAL . 95.6 m-70 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.626 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 4.7 mmtt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -58.15 -31.71 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.274 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 16.0 t -72.56 -23.8 21.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.459 ' CG1' ' HE3' ' A' ' 76' ' ' LYS . 6.9 t -92.72 -50.61 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 3.8 t -44.56 -50.13 9.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.991 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 5.5 mt -60.41 -58.45 8.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.482 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -44.82 -35.6 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.459 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 51.7 mttt -69.42 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -47.57 -45.79 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 78.3 mt -58.82 -39.39 81.03 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 109.336 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.482 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 1.2 mp -68.27 -55.97 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.1 tttp -54.45 -63.34 1.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 80' ' ' LYS . 35.6 m-20 -39.37 -59.2 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.579 ' CE2' ' SD ' ' A' ' 45' ' ' MET . 54.4 m0 -58.12 -42.54 85.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 108.019 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -53.44 -21.36 5.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.285 179.988 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.406 ' O ' ' C ' ' A' ' 11' ' ' GLU . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' LEU . 18.7 tt0 -38.12 -36.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.157 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' LEU . 6.0 mt-10 -72.23 -68.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -41.27 -33.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.259 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 44.3 mt -64.12 -50.71 67.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 12' ' ' GLU . 1.7 mt -61.49 -48.48 80.9 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -50.9 -46.52 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ILE . . . . . 0.401 ' O ' ' C ' ' A' ' 18' ' ' ALA . 4.5 mt -59.2 -63.69 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.47 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -39.87 -60.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.27 -48.22 9.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -58.07 -51.55 69.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 34.6 mt -58.69 -64.55 0.89 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 -38.66 -49.19 1.54 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 ttpt -57.05 -60.14 4.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.332 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' MET . . . . . 0.406 ' HE2' ' CD1' ' A' ' 36' ' ' LEU . 0.7 OUTLIER -43.15 -49.67 6.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.985 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.555 HG11 ' CD2' ' A' ' 65' ' ' HIS . 62.0 t -63.98 -49.16 82.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.6 -45.29 63.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.7 mtt85 -86.13 10.92 13.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.74 68.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.19 -62.13 0.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' THR . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' LYS . 81.4 p 36.77 81.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 110.405 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 tm-20 -110.71 -43.12 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -114.97 51.85 0.69 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.441 1.088 . . . . 0.0 110.977 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -80.87 -37.13 30.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' ASP . 13.6 tp -44.37 -65.52 0.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.347 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -39.58 -51.06 2.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.252 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.406 ' CD1' ' HE2' ' A' ' 24' ' ' MET . 17.3 mt -59.34 -54.26 48.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.407 ' CB ' HD21 ' A' ' 74' ' ' LEU . 6.3 mt -54.3 -43.91 71.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.361 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 21.9 mttt -48.92 -68.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 42' ' ' SER . 0.3 OUTLIER -40.15 -58.23 1.51 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.452 HD11 ' CD1' ' A' ' 55' ' ' ILE . 83.9 mt -45.01 -54.37 6.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' HD23 ' A' ' 78' ' ' LEU . 52.9 t30 -52.04 -34.75 44.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 39' ' ' LYS . 1.7 t -103.01 44.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 110.015 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 53.8 m -138.94 138.04 36.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 108.275 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.42 74.0 3.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.256 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' MET . . . . . 0.579 ' HE1' ' CZ2' ' A' ' 82' ' ' TRP . 59.5 tpp -68.03 153.85 42.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' SER . . . . . 0.42 ' N ' ' HG3' ' A' ' 45' ' ' MET . 9.8 m -139.55 172.34 12.95 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 74.6 mt -68.3 -56.0 14.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -51.86 -44.89 63.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' LEU . . . . . 0.405 ' O ' ' OG1' ' A' ' 53' ' ' THR . 70.9 mt -68.46 -44.0 75.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.02 -23.06 4.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 -89.87 -49.24 6.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 33.9 p -64.04 -47.82 78.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.584 1.177 . . . . 0.0 110.427 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.405 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 69.4 p -77.21 -27.35 53.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.405 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 50.64 33.61 8.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ILE . . . . . 0.47 HD11 ' CB ' ' A' ' 18' ' ' ALA . 2.2 tp -68.05 -28.52 41.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -48.89 -48.85 30.0 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.958 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.407 HG12 ' N ' ' A' ' 58' ' ' ALA . 14.5 p -70.61 -28.62 35.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.407 ' N ' HG12 ' A' ' 57' ' ' VAL . . . -66.51 -63.67 1.02 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' VAL . . . . . 0.569 HG23 ' CH2' ' A' ' 82' ' ' TRP . 55.8 t -47.37 -63.08 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 59' ' ' VAL . 29.2 t-20 -39.72 -57.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -39.05 -51.58 2.69 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 61.1 t -57.46 -47.53 84.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.519 0.776 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.476 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 6.2 mtp180 -56.58 -11.72 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.66 -56.94 2.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' HIS . . . . . 0.555 ' CD2' HG11 ' A' ' 25' ' ' VAL . 89.9 m-70 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.639 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' LYS . . . . . 0.41 ' O ' ' HB ' ' A' ' 72' ' ' VAL . 4.6 mtmm . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -52.26 -29.73 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.284 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 12.0 t -73.17 -16.89 17.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . 0.41 ' HB ' ' O ' ' A' ' 69' ' ' LYS . 6.2 t -91.71 -51.51 11.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -40.74 -53.82 2.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.017 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' LEU . . . . . 0.432 ' O ' ' C ' ' A' ' 75' ' ' ALA . 1.8 tp -59.45 -63.51 1.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . 0.468 ' CB ' ' HG3' ' A' ' 63' ' ' ARG . . . -38.31 -41.09 0.59 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' LYS . . . . . 0.476 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 3.9 mttm -65.08 -57.52 8.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' VAL . . . . . 0.414 HG13 ' ND2' ' A' ' 81' ' ' ASN . 32.2 t -47.96 -41.69 9.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . 0.422 HD23 ' N ' ' A' ' 41' ' ' ASN . 66.1 mt -62.79 -33.47 75.25 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.464 ' CD1' HG13 ' A' ' 59' ' ' VAL . 1.1 mp -74.29 -45.93 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -67.23 -64.56 0.83 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' ASN . . . . . 0.414 ' ND2' HG13 ' A' ' 77' ' ' VAL . 79.2 m-20 -40.81 -55.95 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' TRP . . . . . 0.579 ' CZ2' ' HE1' ' A' ' 45' ' ' MET . 44.9 m0 -57.6 -42.66 83.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 107.98 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -37.09 -56.03 0.92 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' ARG . . . . . 0.425 ' C ' ' O ' ' A' ' 83' ' ' LYS . 87.5 mtt180 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 110.297 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.059 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 49.5 p -64.4 153.58 38.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 0.783 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -68.82 148.74 49.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.988 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.25 152.5 26.5 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.488 1.117 . . . . 0.0 111.047 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -122.97 108.04 12.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 0.748 . . . . 0.0 110.006 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 54.6 p -171.34 103.12 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.995 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.49 -140.89 9.07 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 111.025 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 4.0 ptp -90.96 163.02 14.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 110.971 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 11' ' ' GLU . . . 157.61 -97.25 0.16 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.53 1.144 . . . . 0.0 110.996 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.419 HD11 ' N ' ' A' ' 44' ' ' GLN . 0.2 OUTLIER 66.79 -69.96 0.12 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 0.752 . . . . 0.0 109.291 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 9' ' ' GLY . 24.1 tt0 -37.6 -36.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.147 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.75 -60.15 2.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 4.5 pt-20 -52.57 -38.31 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 84.4 mt -59.24 -51.09 71.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.456 ' CD2' ' HA ' ' A' ' 53' ' ' THR . 3.5 mt -60.58 -51.55 68.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -48.93 -39.78 27.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.401 ' O ' ' C ' ' A' ' 18' ' ' ALA . 5.1 mt -65.36 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.469 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -39.84 -61.78 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.18 -49.48 3.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.422 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.07 -52.5 65.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 59.9 mt -60.55 -63.81 1.17 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.7 mm-40 -41.08 -42.92 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.42 -54.93 32.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.316 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -49.19 -51.01 35.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 18.4 t -54.99 -48.36 75.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -57.13 -44.72 83.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.952 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 26.9 mmt180 -83.57 2.74 35.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.41 73.53 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.39 -60.7 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 12.2 p 44.24 83.0 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -106.85 -50.02 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -110.62 54.75 0.53 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.452 1.095 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.68 -42.68 27.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 11.4 tp -47.43 -58.36 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -46.55 -47.32 19.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.422 HD12 ' CE ' ' A' ' 20' ' ' LYS . 38.3 mt -63.63 -55.15 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 9.5 mt -52.04 -51.16 59.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.327 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.468 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 52.4 mttt -44.13 -65.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 6.7 mmtm -43.22 -56.35 3.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.434 HD12 ' CD1' ' A' ' 55' ' ' ILE . 92.6 mt -44.95 -54.85 6.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -52.05 -38.18 56.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.64 36.1 1.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.985 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 57.7 m -135.43 114.72 12.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 108.297 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.419 ' N ' HD11 ' A' ' 10' ' ' LEU . 1.7 tt0 -54.69 101.15 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.569 ' HE3' ' CZ2' ' A' ' 82' ' ' TRP . 50.1 tpp -88.19 155.88 19.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 111.054 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.4 m -144.39 162.46 36.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.02 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.493 ' CG1' ' O ' ' A' ' 85' ' ' LEU . 3.4 mp -60.9 -56.51 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -52.22 -43.16 64.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 22.9 mt -71.14 -37.07 72.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 12.9 mt -53.56 -25.44 17.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 54.3 mt-30 -88.79 -44.08 10.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 24.6 p -67.45 -57.23 6.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.419 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.456 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 60.1 p -68.47 -23.93 64.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.393 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 1.3 mmt180 42.47 30.7 0.23 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.571 HG23 ' CH2' ' A' ' 82' ' ' TRP . 6.1 tp -68.06 -26.07 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -49.04 -43.32 31.77 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.483 1.114 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 7.9 p -79.16 -28.74 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 109.316 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -61.62 -57.41 12.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.552 HG22 ' CH2' ' A' ' 82' ' ' TRP . 59.6 t -51.77 -63.74 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.138 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -43.53 -47.52 7.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -48.23 -37.73 18.02 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.475 ' O ' ' N ' ' A' ' 66' ' ' CYS . 1.9 t -79.38 -53.08 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.566 0.804 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 72.2 ttt-85 -50.28 -20.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttm -95.31 -42.67 8.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 16.2 m-70 -87.82 17.06 5.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.618 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.475 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.1 OUTLIER -146.7 132.26 18.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 108.292 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.01 8.58 18.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 110.016 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.407 ' OD2' ' SG ' ' A' ' 66' ' ' CYS . 8.5 m-20 -56.5 -165.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.515 1.135 . . . . 0.0 109.309 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 73' ' ' SER . 10.2 tttt -121.67 -49.79 2.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.51 -46.79 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.338 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 63.0 t -68.96 -28.32 39.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.5 t -86.02 -39.2 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.573 1.171 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 13.0 t -58.2 -67.56 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.471 1.107 . . . . 0.0 110.002 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.468 ' CD1' ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -45.27 -38.2 5.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -61.8 -42.58 99.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.341 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 73' ' ' SER . 3.2 mtpm? -62.09 -51.2 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 39.6 t -53.04 -43.37 47.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.551 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 57.1 mt -58.55 -36.3 73.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.471 ' CD1' HG11 ' A' ' 59' ' ' VAL . 1.4 mp -72.97 -51.3 27.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.7 OUTLIER -56.7 -62.43 1.74 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 109.331 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -46.64 -51.95 14.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.571 ' CH2' HG23 ' A' ' 55' ' ' ILE . 51.9 m0 -61.83 -30.01 70.55 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -54.95 -33.28 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.47 -35.44 21.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.493 ' O ' ' CG1' ' A' ' 47' ' ' ILE . 27.4 mt -64.57 -54.77 26.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.123 . . . . 0.0 109.322 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.474 HD11 ' CB ' ' A' ' 88' ' ' SER . 0.1 OUTLIER -83.8 -53.15 5.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 0.0 109.313 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.445 ' N ' ' HG ' ' A' ' 86' ' ' LEU . 28.0 t0 37.95 59.36 1.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.474 ' CB ' HD11 ' A' ' 86' ' ' LEU . 0.1 OUTLIER -38.48 155.78 0.12 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.018 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 106.77 2.34 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.525 1.803 . . . . 0.0 110.951 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.81 158.65 44.37 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.343 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.0 t -87.78 141.39 28.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.381 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -156.7 162.05 39.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.391 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.38 157.08 47.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.03 121.31 1.05 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.539 1.149 . . . . 0.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . 0.427 ' HG2' ' N ' ' A' ' 96' ' ' ARG . 9.8 tt0 -151.63 146.11 25.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 0.757 . . . . 0.0 110.285 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . 0.427 ' N ' ' HG2' ' A' ' 95' ' ' GLU . 0.1 OUTLIER -134.32 93.46 3.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER 51.88 102.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 4.1 t -102.2 90.46 3.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.992 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -173.23 97.41 0.12 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.476 1.11 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.95 141.26 26.56 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.446 1.761 . . . . 0.0 111.032 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 3.3 m 54.51 90.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.997 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -128.13 81.13 2.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.022 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 O-C-N 124.518 1.136 . . . . 0.0 111.029 -179.97 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.0 t 48.5 95.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 110.027 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 29.5 t -106.16 148.21 28.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.001 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -68.61 131.96 26.79 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 8.5 t -107.35 139.03 42.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 0.0 110.032 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.96 -56.22 4.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.028 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -112.18 -97.23 2.33 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 1.4 ttp -99.8 -55.62 2.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 0.793 . . . . 0.0 111.001 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 152.6 122.62 0.95 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.463 ' CD2' ' O ' ' A' ' 44' ' ' GLN . 12.4 tp -109.47 -71.43 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 109.336 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 79.2 tt0 -42.21 -71.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 110.264 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.455 ' HA ' ' CD1' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -39.08 -40.99 0.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -70.26 -54.02 14.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.423 ' CD1' ' HG ' ' A' ' 10' ' ' LEU . 58.6 mt -46.65 -39.41 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.455 ' CD1' ' HA ' ' A' ' 12' ' ' GLU . 2.4 mt -58.96 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.9 mtp85 -39.63 -38.55 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.479 ' CG2' HD11 ' A' ' 21' ' ' LEU . 6.3 mt -64.98 -64.75 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.474 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -47.64 -63.67 0.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 109.335 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -31.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -76.76 -54.03 7.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.325 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.479 HD11 ' CG2' ' A' ' 17' ' ' ILE . 15.2 mt -56.56 -41.62 77.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.152 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -53.89 -59.87 4.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 20' ' ' LYS . 4.1 ptpt -55.84 -42.82 76.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.429 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 1.0 OUTLIER -57.06 -30.85 64.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.46 ' O ' ' N ' ' A' ' 28' ' ' LYS . 56.1 t -81.61 -67.78 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 72.6 m -42.63 -52.02 5.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.97 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.7 mtp85 -66.07 -29.42 69.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 77.33 74.48 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.428 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.1 OUTLIER -141.85 -66.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 29' ' ' LYS . 43.1 p 36.54 52.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -83.56 -34.85 25.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 110.295 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -125.81 60.66 0.63 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.54 -34.13 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.764 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.455 ' CD1' HD21 ' A' ' 74' ' ' LEU . 13.6 tp -44.04 -67.22 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -40.04 -50.72 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 25.0 mt -59.16 -48.3 82.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.457 HD23 ' CD1' ' A' ' 78' ' ' LEU . 9.0 mt -60.3 -40.67 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.368 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -52.1 -68.26 0.18 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -40.32 -45.57 2.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.465 HD13 ' CD1' ' A' ' 55' ' ' ILE . 95.1 mt -59.68 -52.2 66.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 28.0 t30 -58.35 -26.86 63.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.84 45.23 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -139.31 134.46 32.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 108.314 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.463 ' O ' ' CD2' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.29 73.19 0.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.425 ' HG3' ' N ' ' A' ' 46' ' ' SER . 60.3 tpp -65.89 153.13 42.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 111.008 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.425 ' N ' ' HG3' ' A' ' 45' ' ' MET . 0.3 OUTLIER -135.22 149.79 49.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.029 179.953 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.401 HD12 ' N ' ' A' ' 86' ' ' LEU . 11.6 mm -53.74 -49.23 58.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -53.53 -51.26 63.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.295 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.421 ' C ' ' N ' ' A' ' 51' ' ' GLN . 76.8 mt -61.69 -47.88 83.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.444 HD22 ' CD2' ' A' ' 82' ' ' TRP . 3.4 mt -43.39 -27.8 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 109.255 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.4 mt-30 -85.74 -53.26 5.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.297 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 30.5 p -62.15 -58.36 8.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 110.376 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.407 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 60.1 p -65.61 -25.75 67.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.367 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 50.28 33.03 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.303 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.474 HD11 ' CB ' ' A' ' 18' ' ' ALA . 7.6 tp -67.86 -24.8 31.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.89 -49.19 72.92 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.414 HG11 ' N ' ' A' ' 58' ' ' ALA . 6.2 p -70.78 -36.05 63.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 0.784 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.414 ' N ' HG11 ' A' ' 57' ' ' VAL . . . -55.76 -59.02 5.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.268 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.513 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 65.7 t -47.85 -66.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 t-20 -44.62 -49.61 10.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.7 -28.28 5.12 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.44 1.088 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.508 ' O ' ' N ' ' A' ' 66' ' ' CYS . 1.5 t -88.61 -56.64 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.527 0.781 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.2 ttt-85 -49.28 -22.09 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -52.62 6.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 97.5 m-70 -89.82 18.12 5.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.628 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.508 ' N ' ' O ' ' A' ' 62' ' ' VAL . 11.3 t -123.04 134.16 54.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 108.274 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 75.0 p -116.66 -2.22 11.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.015 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.416 ' CB ' ' HB ' ' A' ' 71' ' ' VAL . 52.6 m-20 -52.83 -174.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 73' ' ' SER . 13.8 mttp -112.32 -69.94 0.84 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.14 -41.35 97.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.416 ' HB ' ' CB ' ' A' ' 68' ' ' ASP . 3.5 t -66.41 -31.07 51.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.6 t -85.47 -28.12 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.356 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.1 OUTLIER -66.04 -58.89 4.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.958 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.455 HD21 ' CD1' ' A' ' 34' ' ' LEU . 0.9 OUTLIER -51.4 -46.2 62.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.462 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -53.08 -39.16 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 79' ' ' ILE . 1.8 mtpm? -66.63 -56.88 8.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 40.6 t -48.26 -40.92 10.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.482 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 77.4 mt -60.67 -34.7 74.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.513 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.4 mp -74.86 -45.46 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.475 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 8.6 tttt -65.28 -64.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -41.94 -54.58 3.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.496 ' CH2' HG21 ' A' ' 59' ' ' VAL . 41.3 m0 -58.23 -41.71 84.71 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.01 -59.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.56 -53.12 7.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 35.8 mt -46.45 -51.16 15.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.096 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.401 ' N ' HD12 ' A' ' 47' ' ' ILE . 1.0 OUTLIER -62.36 -46.26 89.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -52.98 -47.39 68.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.328 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -128.07 84.06 64.35 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.997 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 57.41 4.56 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.458 1.767 . . . . 0.0 110.961 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . 0.466 ' O ' ' C ' ' A' ' 91' ' ' THR . 4.0 ttp180 73.23 150.44 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 110.296 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.466 ' C ' ' O ' ' A' ' 90' ' ' ARG . 9.5 t 32.8 89.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.407 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 22.6 m -57.68 157.55 7.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.383 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 5.9 tttt 66.34 126.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -106.58 -64.78 0.62 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 61.41 154.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 0.771 . . . . 0.0 110.275 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.91 101.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 21.4 tt0 -168.49 125.56 1.04 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 27.6 p -44.81 110.13 0.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.022 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -106.71 120.31 6.22 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.537 1.148 . . . . 0.0 111.03 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 175.44 11.24 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.502 1.791 . . . . 0.0 110.986 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 31.0 p -146.98 169.61 18.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.003 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 11.3 m 65.75 165.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 109.987 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 -179.99 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.5 m 70.4 -61.29 0.47 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 0.776 . . . . 0.0 110.004 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 27.9 t 42.87 80.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.971 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.81 -127.77 3.25 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 55.41 96.79 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 0.757 . . . . 0.0 110.018 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 19.2 t -172.53 123.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 0.0 110.005 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.23 125.9 5.65 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.142 . . . . 0.0 110.965 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.6 mmt -134.26 105.88 6.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 0.786 . . . . 0.0 110.953 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.13 -155.59 29.42 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.469 ' CD2' HD11 ' A' ' 14' ' ' LEU . 0.7 OUTLIER -100.5 -68.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 0.75 . . . . 0.0 109.338 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -38.86 -63.42 0.53 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -48.65 -36.26 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 tt0 -74.2 -56.11 5.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.469 HD11 ' CD2' ' A' ' 10' ' ' LEU . 77.7 mt -47.86 -44.1 28.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.6 mt -63.99 -49.03 74.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.33 -43.67 53.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 5.1 mt -62.3 -64.53 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.471 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -40.39 -62.04 0.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt -43.15 -47.86 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -58.97 -53.73 55.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.465 ' CD2' HD13 ' A' ' 36' ' ' LEU . 79.0 mt -58.52 -62.93 1.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -39.32 -47.29 1.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttmt -61.33 -57.56 11.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -45.44 -49.15 13.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 24.7 t -56.07 -52.77 46.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.92 -44.49 74.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.042 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.5 mtp-105 -79.98 3.4 20.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.312 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.01 64.41 0.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.4 -59.62 0.96 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.84 77.14 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.357 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -101.05 -54.18 2.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.926 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -101.06 52.73 0.89 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -48.12 17.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 8.3 tp -42.01 -65.72 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -41.25 -49.38 3.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.465 HD13 ' CD2' ' A' ' 21' ' ' LEU . 42.6 mt -61.41 -54.07 48.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.7 mt -52.76 -46.02 67.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.43 ' O ' ' N ' ' A' ' 41' ' ' ASN . 64.4 mttt -49.26 -68.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt -40.2 -49.17 2.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.47 HD13 ' CD1' ' A' ' 55' ' ' ILE . 90.0 mt -57.61 -48.28 79.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 38' ' ' LYS . 11.9 t30 -62.44 -28.35 69.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -108.59 41.15 1.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -135.85 138.27 42.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -74.99 72.71 2.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.452 ' HE2' ' CZ2' ' A' ' 82' ' ' TRP . 49.2 tpp -65.72 154.17 39.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.966 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.419 ' N ' ' HG3' ' A' ' 45' ' ' MET . 3.2 m -139.76 171.05 14.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.968 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.468 ' CG1' ' HB3' ' A' ' 85' ' ' LEU . 49.2 mt -67.49 -59.91 3.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 15.1 tt0 -48.71 -51.94 26.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.418 ' CD1' ' HB2' ' A' ' 46' ' ' SER . 8.8 mt -60.56 -50.51 73.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.463 ' CD1' HD23 ' A' ' 85' ' ' LEU . 0.5 OUTLIER -40.8 -32.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 89.2 mt-30 -79.07 -60.62 2.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.335 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.1 p -53.02 -49.34 66.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.405 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 64.8 p -73.62 -28.17 61.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.423 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.427 ' CD ' HG11 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.24 32.03 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.471 HD13 ' CB ' ' A' ' 18' ' ' ALA . 4.6 tp -69.35 -23.72 26.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.254 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -53.12 -46.55 62.04 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.427 HG11 ' CD ' ' A' ' 54' ' ' ARG . 13.6 p -76.37 -28.96 18.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.515 0.774 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.415 ' N ' HG12 ' A' ' 57' ' ' VAL . . . -61.04 -55.8 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.567 HG23 ' CH2' ' A' ' 82' ' ' TRP . 75.9 t -56.42 -64.28 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 24.9 t-20 -43.33 -50.44 6.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . 0.53 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -47.46 -33.7 8.64 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.0 t -81.84 -55.25 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.776 . . . . 0.0 109.283 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.431 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 54.5 ttt-85 -49.92 -20.59 0.94 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.402 ' N ' ' C ' ' A' ' 62' ' ' VAL . 3.8 tttt -97.64 -40.44 8.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.53 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 12.4 m-70 -87.83 16.5 5.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.573 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.456 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -153.66 128.68 9.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.517 1.135 . . . . 0.0 108.313 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 68' ' ' ASP . 0.6 OUTLIER -110.23 17.91 20.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.158 . . . . 0.0 109.977 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.406 ' O ' ' O ' ' A' ' 67' ' ' SER . 3.1 m-20 -55.77 -166.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.4 OUTLIER -113.82 -72.58 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 179.948 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -62.44 -52.35 63.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.31 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 78.3 t -58.89 -30.79 43.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.4 HG22 ' N ' ' A' ' 68' ' ' ASP . 2.4 t -83.83 -26.87 7.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' LYS . 1.4 t -67.85 -63.3 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.007 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -47.88 -48.5 31.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -47.25 -45.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.431 ' CG ' ' HD2' ' A' ' 63' ' ' ARG . 4.9 mtpm? -66.92 -52.08 47.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 74.6 t -41.92 -42.53 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.405 HD23 ' N ' ' A' ' 41' ' ' ASN . 78.1 mt -62.39 -54.44 40.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.469 ' CD1' HG12 ' A' ' 59' ' ' VAL . 1.6 mp -53.98 -42.35 53.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.339 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -58.22 -59.22 5.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 31.6 m-80 -59.02 -41.76 88.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.567 ' CH2' HG23 ' A' ' 59' ' ' VAL . 53.8 m0 -69.73 -13.93 62.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.486 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.3 OUTLIER -66.53 -55.56 14.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.412 ' O ' ' C ' ' A' ' 85' ' ' LEU . 2.0 mpt_? -47.44 -51.55 19.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.261 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.468 ' HB3' ' CG1' ' A' ' 47' ' ' ILE . 6.7 mp -39.73 -59.73 1.1 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 109.266 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.408 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.0 OUTLIER -72.05 -59.81 2.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 109.254 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.408 ' C ' ' O ' ' A' ' 86' ' ' LEU . 20.1 t70 39.88 54.12 2.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -171.16 158.79 5.17 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 110.008 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 148.16 34.96 Favored 'Trans proline' 0 C--N 1.361 1.211 0 O-C-N 124.461 1.769 . . . . 0.0 111.011 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 7.7 ttt180 -173.69 94.02 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 110.246 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 15.0 t 45.86 -171.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 110.412 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 8.7 t -173.73 62.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 110.41 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -103.8 160.04 15.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -139.93 -137.21 3.45 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -152.13 170.83 19.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 0.752 . . . . 0.0 110.299 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.25 136.99 6.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.268 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.56 -59.74 3.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 110.261 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 62.07 143.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.986 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -117.05 152.58 17.76 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.439 1.087 . . . . 0.0 110.998 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 162.11 37.78 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.54 1.81 . . . . 0.0 111.042 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 54.6 p -126.7 136.54 52.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 1.102 . . . . 0.0 110.003 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 1.7 m -155.5 152.18 28.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.972 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.453 1.096 . . . . 0.0 111.03 179.946 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.035 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m 59.38 113.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 0.781 . . . . 0.0 110.037 -179.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 63.1 p -172.08 156.67 4.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.984 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.7 -135.03 11.92 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 0.0 110.952 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -146.51 160.43 42.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.753 . . . . 0.0 109.98 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.1 p -65.53 157.23 30.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.018 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 142.95 -108.92 0.54 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -144.63 147.46 33.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 0.736 . . . . 0.0 111.028 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -175.08 -141.65 3.77 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.454 1.097 . . . . 0.0 111.03 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.488 ' CD2' ' O ' ' A' ' 43' ' ' CYS . 12.9 tp -107.9 -64.8 1.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.411 ' C ' ' O ' ' A' ' 10' ' ' LEU . 23.7 tt0 -38.09 -36.74 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.316 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -64.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -46.23 -33.67 3.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.271 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 46.3 mt -68.71 -55.92 9.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.132 . . . . 0.0 109.307 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.3 mt -53.07 -42.18 65.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -57.74 -42.77 84.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.442 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.7 mt -65.84 -63.25 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.471 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -40.05 -60.44 1.04 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -43.07 11.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' ILE . 1.7 mtpt -63.32 -51.04 67.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.421 HD21 ' CD1' ' A' ' 36' ' ' LEU . 82.0 mt -59.98 -62.09 2.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -44.59 -39.65 5.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -65.11 -61.41 2.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -43.04 -53.85 4.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.035 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 57.9 t -53.36 -61.62 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 3.3 m -42.45 -56.84 2.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.1 mtm180 -64.49 -26.67 68.53 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.35 64.88 0.21 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.4 ' C ' ' OG1' ' A' ' 30' ' ' THR . 0.0 OUTLIER -134.19 -59.75 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.4 ' OG1' ' C ' ' A' ' 29' ' ' LYS . 17.2 p 45.84 93.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.407 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.61 -46.94 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 110.263 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -120.14 54.3 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.507 1.129 . . . . 0.0 110.984 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -83.06 -35.45 25.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 0.776 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 18.4 tp -51.26 -51.55 53.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -52.7 -52.23 56.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.421 ' CD1' HD21 ' A' ' 21' ' ' LEU . 16.4 mt -57.85 -47.68 81.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 17.5 mt -60.29 -41.12 92.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.512 ' O ' ' CB ' ' A' ' 41' ' ' ASN . 15.5 mttt -53.97 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.6 mmtm -47.55 -52.17 18.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.329 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.41 ' O ' ' SG ' ' A' ' 43' ' ' CYS . 87.5 mt -49.98 -29.35 8.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.266 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . 0.512 ' CB ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t-20 -63.38 -56.59 15.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -105.9 58.59 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.488 ' O ' ' CD2' ' A' ' 10' ' ' LEU . 21.1 p -119.0 -1.19 11.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 108.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.501 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 1.8 tt0 54.82 34.55 22.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.271 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.469 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 49.5 tpp -40.69 155.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.431 ' N ' ' HG3' ' A' ' 45' ' ' MET . 21.4 m -132.15 171.81 13.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.0 mt -71.01 -50.55 41.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.28 -51.6 64.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.331 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 51' ' ' GLN . 22.4 mt -61.45 -45.88 92.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.469 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 3.7 mt -47.07 -25.63 0.88 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.405 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.1 mt-30 -86.32 -48.67 8.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 40.2 p -66.45 -57.99 6.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 110.407 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.402 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 63.6 p -63.76 -32.94 74.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.397 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.44 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 1.6 mmt180 55.2 33.59 20.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.569 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.9 tp -67.43 -23.83 30.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -50.27 -42.29 41.19 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.44 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 7.2 p -74.8 -33.03 29.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.415 ' N ' HG11 ' A' ' 57' ' ' VAL . . . -59.75 -69.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.482 HG23 ' CH2' ' A' ' 82' ' ' TRP . 44.3 t -43.89 -63.86 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.7 t-20 -41.08 -49.57 3.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . 0.489 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.79 -39.57 6.25 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.481 1.113 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.466 ' O ' ' N ' ' A' ' 66' ' ' CYS . 11.7 t -78.06 -40.54 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -67.2 -15.06 63.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.333 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -106.39 -50.42 3.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.489 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.3 m-70 -73.16 -44.11 60.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.092 . . . . 0.0 109.573 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.466 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.8 OUTLIER -93.79 126.21 38.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 108.276 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -107.14 16.13 24.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.999 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -56.49 -166.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.3 OUTLIER -121.08 -49.73 2.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.332 179.939 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -74.84 -45.31 44.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.274 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 61.9 t -72.26 -26.85 25.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.416 ' O ' ' C ' ' A' ' 73' ' ' SER . 2.2 t -85.79 -53.02 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 15.4 t -38.21 -66.82 0.23 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.985 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 2.5 mt -50.94 -47.32 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -46.42 -47.54 18.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 5.3 mtmp? -62.46 -52.64 62.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.5 t -51.98 -42.63 34.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.118 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.407 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 66.8 mt -59.62 -34.65 73.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.411 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.4 mp -74.08 -49.78 31.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 83' ' ' LYS . 3.1 tttt -58.07 -63.58 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -41.92 -48.93 4.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.569 ' CH2' HG23 ' A' ' 55' ' ' ILE . 49.9 m0 -65.19 -42.8 93.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 107.985 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -52.15 -21.56 3.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.6 ttt180 -90.14 -31.97 16.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 110.314 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 32.7 mt -56.75 -49.45 75.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -60.94 -49.5 77.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -76.46 87.68 3.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 6.6 m -71.69 147.42 91.98 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 131.8 14.72 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.518 1.799 . . . . 0.0 111.028 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . 0.496 ' O ' ' CG2' ' A' ' 91' ' ' THR . 6.6 ptt180 178.16 145.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.496 ' CG2' ' O ' ' A' ' 90' ' ' ARG . 9.3 t 47.73 -173.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 110.465 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 18.5 m 56.05 99.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 110.416 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -103.34 2.8 34.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -113.62 94.95 0.73 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.461 1.101 . . . . 0.0 110.99 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -161.44 125.11 3.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 0.743 . . . . 0.0 110.278 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -172.48 127.0 0.52 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -164.55 97.23 0.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 91.7 p -133.32 125.4 29.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.005 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -62.75 146.62 50.11 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.496 1.122 . . . . 0.0 111.024 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -177.42 3.45 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.495 1.787 . . . . 0.0 111.034 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 4.0 m 61.48 141.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.972 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 175.84 -59.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.989 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.464 1.103 . . . . 0.0 111.028 179.974 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.2 m 60.12 156.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 0.772 . . . . 0.0 110.01 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -129.32 159.25 36.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.998 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.64 -75.15 0.43 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.509 1.13 . . . . 0.0 110.969 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.9 m 44.09 81.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 0.0 110.028 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -119.21 86.85 2.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.033 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 121.87 179.08 15.9 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 110.995 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -113.08 146.39 39.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 110.996 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -157.24 -125.26 0.84 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.56 1.162 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.5 tp -103.23 -56.85 2.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 0.73 . . . . 0.0 109.318 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.498 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 17.6 tt0 -47.54 -57.69 5.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.1 mp0 -55.23 -29.2 57.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.49 -44.9 23.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 110.332 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 87.8 mt -57.39 -52.76 64.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.406 HD12 ' CG ' ' A' ' 11' ' ' GLU . 1.3 mt -55.05 -44.96 75.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.75 -45.48 74.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.467 HG22 ' CD1' ' A' ' 55' ' ' ILE . 5.0 mt -62.41 -63.6 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.472 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -40.86 -63.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -40.67 -47.11 2.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.0 mttp -59.79 -55.44 34.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 58.8 mt -55.55 -61.56 2.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -43.24 -49.38 6.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -55.37 -62.38 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -45.16 -62.02 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.521 HG12 ' CG ' ' A' ' 65' ' ' HIS . 18.3 t -46.79 -48.09 7.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.283 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.93 -53.28 34.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.004 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' LYS . 9.1 mmt180 -85.55 12.56 8.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' ARG . 2.3 ttpt 40.42 65.39 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -162.01 84.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.42 ' C ' ' N ' ' A' ' 32' ' ' GLY . 21.7 p -84.93 -77.6 0.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 40.65 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.42 ' N ' ' C ' ' A' ' 30' ' ' THR . . . 177.3 37.18 0.06 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.67 -26.5 16.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 38' ' ' LYS . 12.8 tp -54.92 -52.95 61.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.53 -46.37 66.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 22.6 mt -64.73 -48.63 73.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 8.1 mt -60.73 -30.49 70.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 34' ' ' LEU . 35.5 mttt -64.04 -64.92 0.76 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.2 mmtt -43.59 -47.94 7.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.47 HD13 ' CD1' ' A' ' 55' ' ' ILE . 90.1 mt -55.95 -50.78 69.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 17.2 t30 -58.85 -23.21 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -114.5 38.47 3.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 110.009 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.2 m -135.4 132.13 37.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 108.256 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.29 74.44 0.35 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.543 ' HE1' ' CZ2' ' A' ' 82' ' ' TRP . 58.5 tpp -65.57 152.24 44.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.414 ' N ' ' HG3' ' A' ' 45' ' ' MET . 2.4 p -134.06 162.5 31.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 54.0 mt -63.74 -45.19 97.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 35.0 tt0 -60.81 -45.72 93.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 110.284 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.498 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 95.5 mt -70.17 -37.21 75.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.463 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 0.6 OUTLIER -54.46 -27.17 35.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.152 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -87.43 -63.86 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.564 1.165 . . . . 0.0 110.253 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 67.4 p -44.98 -57.31 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.387 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 19.4 p -69.41 -36.3 76.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.399 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.402 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER 62.13 35.39 15.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.567 HG23 ' CH2' ' A' ' 82' ' ' TRP . 1.6 tp -68.09 -14.3 18.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -63.97 -29.23 74.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.402 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 7.7 p -91.36 -27.86 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 0.776 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -65.09 -58.55 5.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.56 HG22 ' CH2' ' A' ' 82' ' ' TRP . 98.4 t -51.66 -67.59 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 59' ' ' VAL . 20.8 t-20 -39.89 -57.55 1.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.62 -45.83 1.49 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.512 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.5 t -67.16 -50.99 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.566 0.804 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.47 -21.57 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 62' ' ' VAL . 1.1 tttt -101.4 -39.76 7.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.521 ' CG ' HG12 ' A' ' 25' ' ' VAL . 13.5 m-70 -88.06 18.15 4.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.623 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.512 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.5 OUTLIER -151.58 163.86 38.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 108.29 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.6 38.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.41 ' O ' ' HB2' ' A' ' 69' ' ' LYS . 5.1 m-20 -85.93 11.02 12.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.41 ' HB2' ' O ' ' A' ' 68' ' ' ASP . 13.3 mmtt 70.45 -58.03 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 109.343 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -67.43 -53.65 27.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.294 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 10.0 t -58.07 -28.48 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.153 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.419 ' O ' ' HG3' ' A' ' 76' ' ' LYS . 2.3 t -83.69 -51.57 14.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 8.6 t -39.84 -63.81 0.55 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.975 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 2.3 tp -50.29 -51.18 47.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.473 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -47.45 -44.35 24.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -60.24 -53.79 53.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 41.0 t -50.45 -39.67 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.543 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 75.8 mt -69.63 -26.73 64.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 0.8 OUTLIER -81.86 -31.43 10.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.473 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.3 tttm -82.87 -66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -40.49 -42.01 1.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.567 ' CH2' HG23 ' A' ' 55' ' ' ILE . 41.6 m0 -69.19 -48.55 61.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.31 -58.33 1.54 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 1.8 mtp85 -37.54 -54.85 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 110.355 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 84' ' ' ARG . 20.2 mt -40.1 -56.38 1.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.2 mt -73.78 -59.62 2.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 86' ' ' LEU . 18.6 t0 39.83 59.32 1.92 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 90.0 p -122.02 151.88 58.98 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.996 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 129.78 12.68 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.52 1.8 . . . . 0.0 110.992 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -160.2 -177.8 6.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 33.8 p -90.48 139.0 31.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.415 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 5.5 t -100.6 141.5 33.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 110.416 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 66.49 154.38 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.35 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -108.13 -114.92 3.84 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.482 1.114 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -179.24 163.41 1.28 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 0.762 . . . . 0.0 110.323 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.5 128.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 110.33 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -164.57 137.47 4.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 82.8 p -167.01 164.42 15.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 110.014 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -140.63 116.2 1.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.458 1.098 . . . . 0.0 111.047 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 161.87 37.89 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -173.12 164.17 4.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 109.996 -179.921 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 3.6 t 65.24 170.43 0.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 109.946 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.494 1.121 . . . . 0.0 110.973 179.979 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -87.96 -59.95 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 0.0 110.018 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 77.4 p -161.15 163.54 31.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.999 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 154.21 -147.69 17.27 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.525 1.141 . . . . 0.0 111.008 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 33.4 t -88.84 166.17 14.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 109.942 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 47.8 t -117.94 153.11 34.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.014 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -171.19 -140.54 3.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.119 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 48.6 mtp -146.11 116.09 7.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 0.741 . . . . 0.0 111.013 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -124.01 -170.23 13.26 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.442 1.089 . . . . 0.0 110.997 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 6.6 tp -105.9 -69.93 0.8 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 0.756 . . . . 0.0 109.319 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.459 ' HB2' ' CD2' ' A' ' 49' ' ' LEU . 43.3 tt0 -38.3 -68.36 0.16 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.486 ' HA ' ' CD1' ' A' ' 15' ' ' LEU . 6.2 pt-20 -37.43 -46.33 0.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.12 -52.38 28.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.323 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.451 HD22 ' CE ' ' A' ' 45' ' ' MET . 62.7 mt -41.4 -42.93 2.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.486 ' CD1' ' HA ' ' A' ' 12' ' ' GLU . 1.4 mt -57.83 -63.8 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.19 -41.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 7.2 mt -61.79 -59.6 4.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.482 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -47.16 -62.61 1.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -45.59 -44.02 12.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -61.23 -39.72 91.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.275 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 24' ' ' MET . 89.7 mt -74.17 -62.87 1.36 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.271 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.0 mm-40 -40.95 -40.98 1.52 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 ttpt -56.69 -47.32 80.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.481 ' HB3' ' CG2' ' A' ' 30' ' ' THR . 34.2 mtt -57.16 -53.54 56.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 21.4 t -56.91 -48.19 81.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 13.2 m -55.74 -50.08 71.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.959 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 29.5 mmt180 -86.04 11.31 11.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.363 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 24' ' ' MET . 1.5 tmtt? 41.31 68.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.145 . . . . 0.0 109.288 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -173.5 96.17 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.481 ' CG2' ' HB3' ' A' ' 24' ' ' MET . 61.3 p -109.67 98.63 7.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.423 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.39 -73.72 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -84.28 52.14 4.67 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.29 -38.25 17.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 0.736 . . . . 0.0 109.297 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 12.3 tp -49.36 -64.99 0.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -40.62 -50.27 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.447 ' CD1' HD21 ' A' ' 21' ' ' LEU . 34.4 mt -58.87 -51.56 69.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.12 . . . . 0.0 109.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 17.0 mt -57.08 -40.78 77.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 71.8 mttt -52.75 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.4 mptt -43.53 -58.18 2.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.475 HD11 ' CD1' ' A' ' 55' ' ' ILE . 61.5 mt -42.82 -43.87 4.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . 0.414 ' N ' HD22 ' A' ' 78' ' ' LEU . 41.5 t30 -63.59 -51.22 66.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -88.49 47.58 1.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 109.977 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -139.3 143.83 38.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.288 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.0 70.96 6.68 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.458 ' HE3' ' CZ2' ' A' ' 82' ' ' TRP . 52.0 tpp -70.49 150.93 45.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.419 ' N ' ' HG3' ' A' ' 45' ' ' MET . 0.0 OUTLIER -137.27 172.17 13.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.155 . . . . 0.0 109.984 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.468 ' CD1' HD12 ' A' ' 86' ' ' LEU . 9.9 mm -69.18 -56.8 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.56 1.162 . . . . 0.0 109.351 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -50.25 -52.69 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.459 ' CD2' ' HB2' ' A' ' 11' ' ' GLU . 92.2 mt -61.79 -46.82 87.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.255 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 54' ' ' ARG . 6.5 mt -42.33 -40.69 2.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -69.32 -65.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 64.3 p -46.54 -47.57 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 110.383 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.419 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 77.2 p -74.3 -33.86 63.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.447 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.463 ' N ' ' O ' ' A' ' 50' ' ' LEU . 1.5 mtt180 57.15 33.7 23.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.482 HD11 ' CB ' ' A' ' 18' ' ' ALA . 5.2 tp -73.33 -25.53 21.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.31 -38.37 68.31 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 6.8 p -84.7 -29.69 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.274 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.437 ' O ' ' CG2' ' A' ' 62' ' ' VAL . . . -62.01 -59.61 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.335 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.596 HG23 ' CH2' ' A' ' 82' ' ' TRP . 93.7 t -52.13 -63.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -46.91 -44.46 19.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -54.35 -27.88 41.72 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.551 ' O ' ' N ' ' A' ' 66' ' ' CYS . 1.9 t -86.8 -51.46 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 0.755 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.433 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 64.9 ttt-85 -55.95 -17.4 6.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.0 -29.37 18.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 97.4 m-70 -113.07 18.43 18.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.559 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.551 ' N ' ' O ' ' A' ' 62' ' ' VAL . 10.4 t -119.93 123.56 43.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 108.312 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -96.9 -20.31 18.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.003 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -47.9 170.05 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 2.5 ptmt -111.36 -24.03 10.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 11.9 mp0 -92.68 -44.74 8.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.406 ' CG1' ' SG ' ' A' ' 66' ' ' CYS . 25.1 t -69.69 -24.85 27.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.56 -40.24 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 109.256 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -50.98 -65.73 0.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.982 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.467 ' CD1' ' HG2' ' A' ' 38' ' ' LYS . 5.2 mt -49.13 -48.7 44.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 0.0 109.356 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.454 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -45.02 -44.87 10.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.433 ' CG ' ' HD2' ' A' ' 63' ' ' ARG . 2.8 mtpm? -67.92 -52.18 39.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.417 ' C ' ' O ' ' A' ' 76' ' ' LYS . 76.5 t -39.31 -46.07 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.414 HD22 ' N ' ' A' ' 41' ' ' ASN . 87.7 mt -61.11 -54.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.247 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.465 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.6 mp -53.75 -43.3 55.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.3 OUTLIER -55.06 -60.91 2.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -59.89 -39.56 85.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.596 ' CH2' HG23 ' A' ' 59' ' ' VAL . 50.7 m0 -71.71 -9.22 57.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 107.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -73.55 -49.79 24.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.68 -15.43 62.79 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.273 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 24.2 mt -86.09 -60.17 2.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.468 HD12 ' CD1' ' A' ' 47' ' ' ILE . 6.9 mp -73.18 -56.32 5.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 83' ' ' LYS . 0.4 OUTLIER 39.13 30.55 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 1.15 . . . . 0.0 109.292 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 86' ' ' LEU . 11.6 t -56.13 142.93 65.23 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.011 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 155.86 43.08 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.518 1.799 . . . . 0.0 111.043 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 8.1 mtp180 -63.56 147.67 50.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.354 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.5 t -109.49 151.99 26.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.397 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 19.5 m -103.01 138.42 39.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -135.78 132.06 36.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -111.96 108.2 2.23 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.553 1.158 . . . . 0.0 111.008 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -97.99 162.34 13.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.547 0.792 . . . . 0.0 110.283 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.4 155.65 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -166.75 136.43 3.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.315 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 3.2 t -57.63 150.71 18.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 110.003 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -166.41 98.36 0.15 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.491 1.119 . . . . 0.0 111.002 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 179.78 5.76 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.52 1.8 . . . . 0.0 110.99 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.12 172.98 14.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.985 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 58.93 154.95 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.052 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 O-C-N 124.451 1.094 . . . . 0.0 110.955 -179.946 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 43.4 t -176.08 131.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 0.761 . . . . 0.0 109.991 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -145.85 -57.96 0.31 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.998 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.4 80.06 1.41 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 45.3 p -144.33 139.17 28.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 0.777 . . . . 0.0 109.939 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -98.29 102.71 14.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.996 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 117.68 -147.15 18.75 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 0.0 110.981 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 3.0 tmm? -103.29 115.32 30.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 0.0 111.018 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.74 -156.91 32.39 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.6 tp -99.57 -52.33 3.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 0.753 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.473 ' OE1' ' CD2' ' A' ' 49' ' ' LEU . 11.0 tt0 -47.93 -65.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 13.9 mt-10 -47.77 -32.76 6.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 1.5 tp10 -74.23 -42.09 60.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.464 HD22 ' CD2' ' A' ' 40' ' ' LEU . 90.0 mt -65.14 -49.84 68.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.6 mt -56.53 -43.07 79.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.27 -43.02 78.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 0.0 110.282 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.463 ' CG2' HD12 ' A' ' 21' ' ' LEU . 4.0 mt -60.52 -66.95 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.462 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -42.76 -60.47 1.56 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -43.26 -37.01 2.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.9 OUTLIER -69.95 -52.88 20.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.463 HD12 ' CG2' ' A' ' 17' ' ' ILE . 9.6 mt -59.47 -57.13 14.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -40.38 -36.93 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.59 -56.36 5.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.419 ' SD ' ' HA ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -48.3 -42.65 31.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 110.994 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 78.3 t -63.38 -60.39 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 23.3 t -43.63 -49.52 7.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.006 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.65 -29.25 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 72.62 74.89 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.44 ' NZ ' ' OE2' ' A' ' 31' ' ' GLU . 4.6 mmtt -154.43 -56.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 29' ' ' LYS . 76.5 p 37.03 90.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.366 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.44 ' OE2' ' NZ ' ' A' ' 29' ' ' LYS . 15.4 mt-10 -111.24 -36.29 5.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -107.25 45.0 1.36 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.513 1.133 . . . . 0.0 111.021 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 34' ' ' LEU . . . -75.1 -48.96 21.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.504 ' CD2' ' HE2' ' A' ' 38' ' ' LYS . 3.5 mt -40.49 -71.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.455 ' C ' ' O ' ' A' ' 34' ' ' LEU . 2.3 t0 -35.82 -49.13 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 61.5 mt -63.04 -54.92 30.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.258 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.474 HD23 ' CD1' ' A' ' 78' ' ' LEU . 24.5 mt -54.27 -53.39 54.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.137 . . . . 0.0 109.28 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.504 ' HE2' ' CD2' ' A' ' 34' ' ' LEU . 4.4 mttm -45.31 -55.26 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -51.32 -53.5 35.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.464 ' CD2' HD22 ' A' ' 14' ' ' LEU . 78.4 mt -53.04 -47.9 68.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 10.6 t30 -62.25 -25.13 67.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.54 41.35 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.038 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -137.75 137.99 38.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 108.281 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -72.19 75.08 0.97 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.439 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 60.6 tpp -72.75 154.35 40.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.427 ' N ' ' HG3' ' A' ' 45' ' ' MET . 3.3 m -140.97 160.93 39.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.011 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 46.7 mt -56.84 -60.95 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -49.9 -54.25 20.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.473 ' CD2' ' OE1' ' A' ' 11' ' ' GLU . 34.5 mt -56.7 -49.83 73.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.464 HD23 ' CD2' ' A' ' 82' ' ' TRP . 0.3 OUTLIER -40.97 -43.31 2.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 23.8 mt-30 -68.65 -65.65 0.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.256 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 61.8 p -45.47 -42.54 10.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.389 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.419 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 67.4 p -78.67 -32.1 46.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.409 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.447 ' N ' ' O ' ' A' ' 50' ' ' LEU . 0.2 OUTLIER 55.65 30.51 15.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.568 HG22 ' CH2' ' A' ' 82' ' ' TRP . 1.6 tp -71.65 -23.63 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.88 -43.61 81.65 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.429 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 3.0 p -74.38 -35.38 39.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 0.761 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.404 ' O ' ' CG2' ' A' ' 62' ' ' VAL . . . -58.33 -60.74 3.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.546 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 98.6 t -47.46 -64.38 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -48.19 -46.94 35.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.19 -30.52 24.53 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.544 ' O ' ' N ' ' A' ' 66' ' ' CYS . 1.9 t -85.8 -52.84 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.5 ttt-85 -53.72 -19.26 3.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.65 -24.11 21.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -117.39 18.1 14.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.568 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.544 ' N ' ' O ' ' A' ' 62' ' ' VAL . 6.4 t -120.85 122.83 41.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 108.314 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -103.35 -1.24 28.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -60.61 -176.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.1 . . . . 0.0 109.263 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.74 -56.87 2.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -71.19 -49.74 40.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.337 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.476 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 14.1 t -59.29 -27.04 35.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.421 ' CG1' ' HE3' ' A' ' 76' ' ' LYS . 2.9 t -88.91 -40.88 13.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -51.55 -52.23 48.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.996 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.478 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.4 tp -59.64 -57.4 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.452 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -41.81 -38.0 1.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.421 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 27.2 mttm -68.22 -56.72 7.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 26.3 t -49.0 -42.69 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.7 mt -57.98 -39.28 77.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.546 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.5 mp -68.35 -46.35 80.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.0 OUTLIER -65.5 -66.84 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.3 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -40.42 -35.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 109.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.568 ' CH2' HG22 ' A' ' 55' ' ' ILE . 45.1 m0 -77.82 -50.11 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.5 OUTLIER -41.9 -55.94 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 63.4 mtt-85 -41.45 -50.23 3.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.442 ' CD1' ' HA ' ' A' ' 82' ' ' TRP . 11.4 mt -47.92 -59.05 3.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 1.1 mt -62.44 -56.27 19.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 12.2 t70 -41.05 -59.06 1.57 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -39.89 141.57 0.76 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.963 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 81.67 2.17 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.459 1.768 . . . . 0.0 111.005 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -154.29 110.75 3.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 110.286 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 26.1 p -125.9 144.27 50.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.418 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 9.3 t -120.92 144.89 48.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.429 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.64 161.39 39.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.319 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -114.74 -75.56 0.64 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -64.4 137.97 58.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.767 . . . . 0.0 110.245 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.78 138.24 57.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.348 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -139.35 83.31 1.93 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.321 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.87 171.39 5.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 110.028 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -164.06 156.27 28.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.528 1.142 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 149.65 37.16 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.479 1.778 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -158.5 126.87 5.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.012 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -111.77 16.02 20.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 110.024 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 110.945 -179.99 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.5 m -134.92 118.93 17.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 110.007 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.42 137.76 57.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.003 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 158.32 116.88 0.49 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.46 1.1 . . . . 0.0 110.963 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.4 p -177.14 165.44 2.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 0.77 . . . . 0.0 110.017 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.5 m -110.95 156.93 20.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 75.25 75.34 0.83 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.51 1.131 . . . . 0.0 110.941 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.9 137.77 57.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 0.77 . . . . 0.0 111.027 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 150.2 79.76 0.03 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.511 1.132 . . . . 0.0 111.006 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.47 ' CD2' HD13 ' A' ' 49' ' ' LEU . 0.4 OUTLIER -105.55 -69.09 0.83 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 0.769 . . . . 0.0 109.324 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 10' ' ' LEU . 29.8 tt0 -38.48 -61.16 0.72 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.264 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -46.4 -57.41 4.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.8 -47.46 80.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.422 ' CD2' ' CD2' ' A' ' 40' ' ' LEU . 53.8 mt -50.81 -49.54 58.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' ARG . 2.8 mt -52.2 -63.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LEU . 7.1 mtp180 -38.15 -48.36 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 9.5 mt -61.54 -55.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.469 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -51.3 -48.17 62.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.99 -39.6 90.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 mtpp -67.56 -43.57 80.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.435 HD22 ' CD1' ' A' ' 36' ' ' LEU . 94.4 mt -66.51 -64.02 0.95 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -40.58 -46.11 2.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -54.04 -65.55 0.55 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -39.53 -56.95 1.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 110.951 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 16.7 t -45.2 -52.33 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 17.6 t -47.64 -55.81 8.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.002 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.84 -23.89 65.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.256 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.6 OUTLIER 67.78 68.91 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.79 -52.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 36.4 p 38.41 84.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.343 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.49 -49.65 3.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -98.9 41.68 2.17 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.492 1.12 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -75.93 -43.67 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 0.751 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.501 ' CD2' ' HE3' ' A' ' 38' ' ' LYS . 1.3 mt -43.09 -71.51 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.43 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.0 t70 -36.92 -47.4 0.7 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.435 ' CD1' HD22 ' A' ' 21' ' ' LEU . 51.5 mt -63.23 -51.94 64.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' A' ' 34' ' ' LEU . 12.5 mt -56.8 -51.04 70.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.501 ' HE3' ' CD2' ' A' ' 34' ' ' LEU . 15.8 mttt -45.59 -55.0 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.81 -41.39 57.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.422 ' CD2' ' CD2' ' A' ' 14' ' ' LEU . 87.3 mt -68.62 -46.23 69.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . 0.413 ' N ' HD22 ' A' ' 78' ' ' LEU . 20.8 t30 -53.07 -21.07 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -123.87 44.37 2.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.049 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 13.0 p -122.12 150.52 42.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 108.316 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -84.08 49.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.471 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 38.4 tpp -48.9 157.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.423 ' N ' ' HG3' ' A' ' 45' ' ' MET . 8.9 m -151.77 163.91 38.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.9 mt -59.89 -55.87 21.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -52.57 -53.85 40.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.47 HD13 ' CD2' ' A' ' 10' ' ' LEU . 6.5 mt -60.42 -49.06 79.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.309 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.471 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 1.0 OUTLIER -42.41 -29.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -83.51 -59.06 2.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 46.0 p -53.53 -49.97 66.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.406 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.408 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 72.8 p -73.37 -34.07 65.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.417 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 58.24 35.0 24.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.345 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.469 HD11 ' CB ' ' A' ' 18' ' ' ALA . 5.4 tp -72.04 -27.21 26.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -51.02 -41.44 45.67 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.504 1.128 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.406 HG12 ' N ' ' A' ' 58' ' ' ALA . 8.6 p -80.93 -31.28 12.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.406 ' N ' HG12 ' A' ' 57' ' ' VAL . . . -59.57 -53.68 55.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.573 HG22 ' CH2' ' A' ' 82' ' ' TRP . 58.9 t -57.03 -64.43 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 t-20 -43.27 -51.89 6.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . 0.515 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.04 -37.96 4.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.499 1.125 . . . . 0.0 110.961 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.46 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.0 t -80.68 -54.63 10.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 0.77 . . . . 0.0 109.34 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.426 ' NH2' ' HE2' ' A' ' 76' ' ' LYS . 68.6 ttt180 -49.35 -21.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.7 tttt -95.61 -40.8 9.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.515 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 12.3 m-70 -88.32 17.18 5.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.46 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.0 OUTLIER -150.01 140.13 22.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 108.333 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' SER . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ASP . 3.5 m -119.61 12.93 12.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.992 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.402 ' O ' ' O ' ' A' ' 67' ' ' SER . 8.8 m-20 -54.68 -169.9 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.408 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.2 OUTLIER -117.58 -56.08 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.3 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -74.36 -46.44 40.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.262 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.464 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 53.8 t -68.18 -26.67 34.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.406 ' CG1' ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.91 -46.49 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 30.0 t -48.61 -63.02 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.952 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.48 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.1 tp -49.29 -51.45 33.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.413 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -51.66 -39.61 58.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.306 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.426 ' HE2' ' NH2' ' A' ' 63' ' ' ARG . 6.1 mtpm? -67.09 -52.98 35.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 22.8 t -52.22 -43.43 39.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.546 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.2 mt -55.71 -34.98 65.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.461 ' CD1' HG13 ' A' ' 59' ' ' VAL . 1.5 mp -72.84 -50.75 30.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.0 tttp -59.63 -62.7 1.68 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -44.44 -49.64 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.573 ' CH2' HG22 ' A' ' 59' ' ' VAL . 49.4 m0 -63.68 -37.66 88.19 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -48.35 -58.74 4.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 83' ' ' LYS . 9.7 mtp180 -37.79 -55.17 1.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.404 ' CD1' ' HA ' ' A' ' 82' ' ' TRP . 11.6 mt -40.15 -53.87 2.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.404 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.2 mt -75.9 -59.61 2.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 86' ' ' LEU . 13.3 t0 39.89 58.36 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 109.29 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 53.8 p -44.98 157.21 0.34 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 70.49 5.25 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 0.0 111.021 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -103.97 168.8 8.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 5.7 t -162.55 126.42 3.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.403 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 8.9 t -171.93 122.91 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.399 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 66.29 142.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -78.72 -165.71 29.0 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.489 1.118 . . . . 0.0 110.984 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -96.36 140.64 30.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.309 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.74 154.08 0.57 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.533 1.145 . . . . 0.0 110.312 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 76.37 139.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.37 123.59 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 109.977 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -46.46 147.12 2.95 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 178.23 7.54 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.517 1.799 . . . . 0.0 110.995 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 3.6 m -167.71 162.95 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.003 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 2.4 m 64.53 131.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.999 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 -179.998 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 84.6 p -48.4 157.54 0.33 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 0.749 . . . . 0.0 109.978 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.51 -57.62 3.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.117 . . . . 0.0 109.994 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -127.1 109.17 1.05 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t -114.92 127.51 55.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 0.756 . . . . 0.0 110.019 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.0 t 54.69 92.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 48.63 -131.32 21.94 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 62.99 93.6 0.05 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.523 0.778 . . . . 0.0 111.019 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -104.6 -166.9 24.48 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.141 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 13' ' ' GLU . 9.7 tp -56.26 -68.34 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.406 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 1.9 tt0 -39.4 -64.34 0.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -45.83 -35.44 4.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.1 tt0 -76.63 -45.76 28.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 110.276 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.466 HD23 ' CD2' ' A' ' 40' ' ' LEU . 58.0 mt -57.21 -50.41 72.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.2 mt -57.55 -39.58 76.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.58 -37.39 81.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.407 ' O ' ' N ' ' A' ' 20' ' ' LYS . 8.9 mt -67.69 -57.12 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.247 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.469 ' CB ' HD12 ' A' ' 55' ' ' ILE . . . -47.78 -46.69 30.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -30.35 70.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.8 OUTLIER -77.14 -22.76 52.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.441 HD21 ' CD1' ' A' ' 36' ' ' LEU . 98.2 mt -92.82 -62.17 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.412 ' C ' ' O ' ' A' ' 21' ' ' LEU . 6.1 mm-40 -37.35 -45.42 0.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.299 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.43 ' CG ' ' N ' ' A' ' 24' ' ' MET . 0.4 OUTLIER -54.48 -54.75 36.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -48.26 -50.66 28.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.983 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 16.8 t -55.59 -46.17 79.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.58 78.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.993 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 76.6 mtt-85 -77.16 0.53 21.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.308 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 40.54 65.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.113 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.9 -56.71 1.19 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.69 60.95 1.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -111.53 42.16 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.354 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 150.96 59.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -102.41 -15.27 16.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 0.752 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 22.8 tp -56.73 -64.79 0.76 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 109.298 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -41.0 -48.16 3.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.441 ' CD1' HD21 ' A' ' 21' ' ' LEU . 33.6 mt -61.41 -51.03 70.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.6 mt -57.82 -37.08 73.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.6 mttt -57.0 -65.4 0.62 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -41.23 -54.31 2.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.466 ' CD2' HD23 ' A' ' 14' ' ' LEU . 26.3 mt -41.26 -59.02 1.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 47.4 t-20 -47.43 -59.18 3.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.55 -62.69 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.962 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 97.9 m -43.24 133.93 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -72.44 81.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.401 ' HG2' ' NE1' ' A' ' 82' ' ' TRP . 30.8 tpp -71.92 147.09 47.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.5 ' HA ' ' CD2' ' A' ' 85' ' ' LEU . 0.8 OUTLIER -137.92 -177.68 4.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.025 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.409 ' O ' ' HB2' ' A' ' 50' ' ' LEU . 5.2 mm -67.05 -60.53 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . 0.417 ' O ' ' OG1' ' A' ' 52' ' ' THR . 0.1 OUTLIER -47.02 -44.49 20.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.406 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 46.0 mt -67.32 -37.79 83.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.525 HD22 ' CD2' ' A' ' 82' ' ' TRP . 13.8 mt -58.23 -20.81 44.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -95.25 -66.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.417 ' OG1' ' O ' ' A' ' 48' ' ' GLN . 0.5 OUTLIER -42.19 -58.02 2.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 110.356 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.6 p -74.04 -25.06 59.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.416 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.459 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER 51.3 30.85 6.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.469 HD12 ' CB ' ' A' ' 18' ' ' ALA . 7.6 tp -67.53 -15.02 19.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.36 -29.52 71.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.019 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.459 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 2.1 p -93.99 -21.87 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.519 0.776 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -68.9 -50.52 48.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.52 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 75.7 t -57.37 -61.8 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.96 -49.19 8.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.253 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.3 -38.69 12.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 110.98 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.579 ' O ' ' N ' ' A' ' 66' ' ' CYS . 12.0 t -78.76 -47.58 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 0.784 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.42 ' O ' ' SG ' ' A' ' 66' ' ' CYS . 54.7 ttt-85 -53.78 -14.96 1.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.436 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 2.7 tttm -99.43 -49.95 4.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.436 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 56.2 m-70 -89.96 19.04 5.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.609 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.579 ' N ' ' O ' ' A' ' 62' ' ' VAL . 13.3 p -74.53 -173.87 1.9 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 108.334 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.29 38.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.991 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -140.25 -153.13 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.22 -49.84 1.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.63 -32.68 53.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 3.3 t -73.74 -23.29 19.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.485 HG21 ' CB ' ' A' ' 66' ' ' CYS . 4.8 t -90.53 -47.26 14.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 6.9 t -47.78 -47.76 30.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 110.07 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 2.5 mt -61.75 -57.43 11.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.415 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -49.14 -36.67 19.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 65.2 mttt -68.44 -56.77 7.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 28.0 t -50.04 -46.6 23.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.561 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 76.7 mt -54.46 -37.41 65.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.52 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.3 mp -69.75 -46.45 74.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 11.7 tttm -62.06 -65.71 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 57.6 m-20 -43.84 -49.85 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.561 ' CG ' ' O ' ' A' ' 78' ' ' LEU . 52.7 m0 -63.86 -38.71 92.1 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 7.0 tttm -37.88 -57.08 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 85' ' ' LEU . 30.2 mtt180 -49.69 -58.31 5.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.5 ' CD2' ' HA ' ' A' ' 46' ' ' SER . 7.1 mp -40.01 -59.66 1.18 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.407 ' CD1' HD11 ' A' ' 50' ' ' LEU . 5.9 mp -63.44 -60.2 3.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 87' ' ' ASP . 9.3 t0 40.53 59.24 2.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 2.0 t -125.53 139.03 33.01 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.034 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 165.14 31.92 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 110.973 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 27.8 ttm180 -177.84 -50.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.335 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.2 t -39.48 149.21 0.05 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.529 1.143 . . . . 0.0 110.402 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 98.3 m -157.5 107.16 2.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 110.396 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -176.8 140.36 0.33 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -131.29 154.28 20.77 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 44.3 tt0 -122.8 -58.15 1.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 0.763 . . . . 0.0 110.297 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 6.9 ttm-85 -136.67 158.43 44.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 110.358 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -108.73 162.81 13.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.5 t -103.63 145.26 30.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.998 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -121.29 145.01 16.97 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.012 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 176.72 9.55 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.504 1.792 . . . . 0.0 110.975 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -156.76 128.87 7.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.974 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 1.8 t -104.77 106.83 17.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 110.041 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.544 1.152 . . . . 0.0 111.026 -179.98 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 m 61.47 105.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 0.783 . . . . 0.0 109.991 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -137.75 -60.59 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.961 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.87 89.9 1.63 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.509 1.13 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 11.8 p -67.49 -57.37 6.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 0.743 . . . . 0.0 109.992 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.2 m -175.96 108.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 109.973 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -151.07 163.29 29.73 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.426 1.079 . . . . 0.0 110.988 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 8.5 tpt -121.71 104.13 9.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 0.0 111.035 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -166.45 -176.46 37.61 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.523 1.139 . . . . 0.0 110.984 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.449 ' CD2' HD13 ' A' ' 14' ' ' LEU . 3.0 tp -85.9 -60.31 2.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 0.76 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -40.95 -59.22 1.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.39 -44.08 62.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.305 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 13' ' ' GLU . 1.5 tp10 -65.32 -47.81 75.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.449 HD13 ' CD2' ' A' ' 10' ' ' LEU . 31.0 mt -56.06 -37.5 69.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.5 mt -58.33 -65.5 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.27 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.9 mtp85 -39.46 -44.29 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.354 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 6.6 mt -58.26 -62.41 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.47 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -46.1 -59.18 3.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.69 -42.47 16.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.0 mtpt -63.24 -38.63 91.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.472 ' O ' ' N ' ' A' ' 23' ' ' LYS . 75.5 mt -75.01 -65.72 0.84 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.434 ' C ' ' O ' ' A' ' 21' ' ' LEU . 7.2 mm-40 -36.22 -32.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.334 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' LEU . 20.5 ttpt -72.73 -65.84 0.74 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.516 ' CG ' ' N ' ' A' ' 25' ' ' VAL . 0.7 OUTLIER -49.86 -41.93 46.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.516 ' N ' ' CG ' ' A' ' 24' ' ' MET . 61.2 t -61.63 -56.41 17.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 59.5 m -59.46 -49.01 79.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.969 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 58.1 mtp180 -63.58 -28.57 70.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.401 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 68.56 71.83 0.29 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -148.86 -53.43 0.17 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.458 ' CG2' ' HG3' ' A' ' 24' ' ' MET . 73.3 p 43.3 93.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -119.8 1.04 10.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.0 55.5 0.31 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.7 -44.56 11.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.301 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 10.4 tp -43.65 -66.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -41.27 -50.19 3.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 -179.929 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.437 HD11 ' CD2' ' A' ' 21' ' ' LEU . 22.1 mt -59.18 -47.48 85.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.9 mt -60.78 -41.59 95.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 21.1 mttt -51.46 -67.62 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -42.23 -56.05 3.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.456 HD13 ' CD1' ' A' ' 55' ' ' ILE . 70.8 mt -49.06 -49.3 42.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -61.17 -27.34 68.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -110.21 39.15 2.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.953 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.5 m -134.76 140.67 46.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 108.259 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -76.13 75.48 2.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.486 ' HE1' ' CZ2' ' A' ' 82' ' ' TRP . 38.0 tpp -68.11 153.15 44.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.002 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.412 ' N ' ' HG3' ' A' ' 45' ' ' MET . 30.2 m -137.81 164.17 29.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.424 ' CG1' ' HB3' ' A' ' 85' ' ' LEU . 26.2 mt -64.79 -53.79 37.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 14.0 tt0 -50.76 -50.41 55.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.421 ' C ' ' N ' ' A' ' 51' ' ' GLN . 11.6 mt -61.97 -47.84 83.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 2.3 mt -43.81 -27.38 0.33 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 33.1 mt-30 -85.92 -54.15 4.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.315 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 34.3 p -60.38 -58.03 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 110.384 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.41 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 61.1 p -65.77 -29.66 70.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.438 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 55.41 32.17 18.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.302 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.47 HD13 ' CB ' ' A' ' 18' ' ' ALA . 2.5 tp -70.11 -16.65 20.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.116 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -59.69 -40.53 96.64 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.522 1.139 . . . . 0.0 111.011 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 2.4 p -78.91 -37.72 20.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.267 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -53.46 -60.77 2.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.567 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -50.35 -69.22 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.28 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 t-20 -43.98 -42.37 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . 0.456 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -51.57 -36.66 39.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 0.0 111.048 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.7 t -80.79 -54.08 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 0.741 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.45 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 66.1 ttt180 -50.47 -20.68 1.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.102 . . . . 0.0 110.338 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 3.5 tttt -97.72 -40.81 8.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.456 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 14.1 m-70 -87.76 16.96 5.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.587 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.1 OUTLIER -153.17 133.79 13.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 108.336 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' SER . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ASP . 0.4 OUTLIER -112.88 16.81 19.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.99 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.402 ' O ' ' O ' ' A' ' 67' ' ' SER . 10.7 m-20 -56.24 -166.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' SER . 10.6 mttm -123.06 -59.26 1.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.315 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -69.35 -41.98 75.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.312 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 45.5 t -74.8 -30.07 23.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.54 -26.28 7.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.4 OUTLIER -64.95 -60.15 3.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.984 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.7 tp -53.24 -56.45 16.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.447 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -43.89 -41.36 5.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.45 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 25.0 mttt -66.83 -52.67 41.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 54.9 t -52.46 -39.94 30.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.504 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 64.2 mt -61.86 -28.91 69.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.517 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.4 mp -80.62 -31.57 12.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.8 OUTLIER -75.28 -61.12 2.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.258 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -49.22 -46.0 45.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.567 ' CH2' HG21 ' A' ' 59' ' ' VAL . 49.1 m0 -65.35 -29.0 69.68 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -52.83 -60.82 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.337 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -39.04 -54.7 1.68 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 110.291 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.424 ' HB3' ' CG1' ' A' ' 47' ' ' ILE . 32.5 mt -40.89 -58.83 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 3.7 mt -69.21 -59.17 3.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -62.65 92.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 61.1 p -137.3 149.74 66.7 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.996 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 127.02 10.32 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.535 1.808 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -113.3 137.79 50.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 110.29 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.458 ' CG2' ' N ' ' A' ' 92' ' ' THR . 0.5 OUTLIER 58.23 -176.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 110.339 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' THR . . . . . 0.458 ' N ' ' CG2' ' A' ' 91' ' ' THR . 6.5 m -131.65 131.96 43.6 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 0.0 110.415 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.2 162.59 13.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.336 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -160.3 161.87 32.86 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.569 1.168 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 10.4 pm0 -101.9 166.67 10.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 0.765 . . . . 0.0 110.278 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 33.9 ttt180 179.53 142.87 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 0.0 110.3 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 68.13 107.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 6.0 m -162.96 169.75 19.16 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.038 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -67.85 -175.09 8.46 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 168.59 24.5 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.471 1.774 . . . . 0.0 111.015 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -100.97 -59.16 1.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.041 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -167.79 -58.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.026 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.443 1.089 . . . . 0.0 111.022 180.0 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.7 t -124.73 142.16 51.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.767 . . . . 0.0 110.006 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.62 128.74 34.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.081 . . . . 0.0 110.019 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 52.76 91.11 0.01 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.508 1.13 . . . . 0.0 110.993 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 9.0 m 52.02 -177.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 0.748 . . . . 0.0 110.027 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -105.95 -68.6 0.86 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.011 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -123.96 -99.34 1.34 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.478 1.111 . . . . 0.0 110.994 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 8.2 ttm -65.51 -59.78 3.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 0.76 . . . . 0.0 111.022 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 150.17 89.57 0.08 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.515 1.134 . . . . 0.0 110.952 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.469 ' CD1' ' OE2' ' A' ' 13' ' ' GLU . 1.4 tp -134.72 -58.25 0.82 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 0.763 . . . . 0.0 109.261 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.415 ' O ' ' CD1' ' A' ' 15' ' ' LEU . 9.2 tt0 -38.73 -30.98 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -76.98 -65.91 0.89 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.293 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.469 ' OE2' ' CD1' ' A' ' 10' ' ' LEU . 6.0 pt-20 -44.59 -39.26 4.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 110.278 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 39.9 mt -60.89 -54.79 40.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.45 ' CD2' ' HA ' ' A' ' 53' ' ' THR . 3.9 mt -57.5 -45.57 84.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.53 -38.31 66.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.344 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.437 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.6 mt -66.65 -59.11 4.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.474 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -47.91 -47.1 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.64 -27.57 68.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 17' ' ' ILE . 4.2 mtpt -80.87 -20.17 42.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.445 HD21 ' CD1' ' A' ' 36' ' ' LEU . 33.1 mt -92.4 -57.43 2.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 21' ' ' LEU . 2.1 mm-40 -38.94 -51.1 1.78 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.252 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.435 ' HG3' ' N ' ' A' ' 24' ' ' MET . 11.4 pttt -49.62 -50.37 43.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.435 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -53.68 -51.84 61.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.552 1.158 . . . . 0.0 110.989 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.574 HG13 ' CD2' ' A' ' 65' ' ' HIS . 93.0 t -63.96 -51.4 69.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.1 m -55.05 -43.52 73.89 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.004 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 4.8 mtp-105 -82.27 -0.47 45.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 49.37 72.75 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.61 -69.86 0.34 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 48.4 p 46.58 89.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.08 -42.63 2.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -115.9 57.98 0.48 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.472 1.107 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -91.16 -31.61 16.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 0.748 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.494 ' CD2' ' HE3' ' A' ' 38' ' ' LYS . 1.5 mt -42.87 -71.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.437 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.2 m-20 -37.43 -51.62 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.445 ' CD1' HD21 ' A' ' 21' ' ' LEU . 29.8 mt -58.26 -49.92 75.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 34' ' ' LEU . 8.4 mt -59.57 -52.45 65.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.494 ' HE3' ' CD2' ' A' ' 34' ' ' LEU . 13.7 mttt -45.27 -47.08 12.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.8 mmtt -58.91 -43.96 91.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 80.4 mt -63.08 -21.54 66.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -90.49 -1.57 57.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -129.67 29.15 5.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.0 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 67.9 m -127.62 135.45 50.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 108.301 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.418 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 2.7 pm0 -71.45 75.99 0.77 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.319 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.568 ' HE2' ' CZ2' ' A' ' 82' ' ' TRP . 53.9 tpp -65.02 151.78 45.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -141.14 165.06 28.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.055 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.466 HG13 ' CD1' ' A' ' 85' ' ' LEU . 29.6 mt -62.46 -52.94 53.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 2.5 tp60 -52.67 -50.57 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.413 ' O ' ' OG1' ' A' ' 53' ' ' THR . 66.0 mt -64.25 -46.75 82.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.468 HD12 ' CD2' ' A' ' 85' ' ' LEU . 0.8 OUTLIER -44.5 -28.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 73.1 mt-30 -84.47 -56.52 3.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 43.3 p -56.64 -58.2 9.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.395 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.45 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 77.3 p -65.13 -29.56 70.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.452 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER 47.43 33.72 2.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.474 HD11 ' CB ' ' A' ' 18' ' ' ALA . 1.7 tp -68.01 -18.09 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.01 -44.53 94.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.039 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.452 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 3.2 p -71.08 -33.29 50.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.409 ' O ' ' CG2' ' A' ' 62' ' ' VAL . . . -62.81 -67.27 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.505 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 98.3 t -43.3 -62.4 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -52.52 -45.78 66.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.87 42.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.591 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.0 t -84.75 -52.21 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.746 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 52.5 ttt-85 -51.41 -20.62 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.256 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.32 -60.74 2.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.574 ' CD2' HG13 ' A' ' 25' ' ' VAL . 97.7 m-70 -74.13 -44.95 51.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 109.582 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.591 ' N ' ' O ' ' A' ' 62' ' ' VAL . 4.6 t -48.42 123.95 7.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 108.321 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 3.2 m -106.0 -12.51 15.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.998 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -54.44 -172.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -118.9 -53.43 2.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 4.1 mp0 -67.19 -50.14 62.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.257 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.451 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 39.7 t -59.79 -34.0 54.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.78 -33.75 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 23.7 t -51.92 -63.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.972 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.482 ' CD1' ' HG3' ' A' ' 38' ' ' LYS . 4.9 mt -55.66 -51.27 67.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -45.9 -38.64 7.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 9.6 mttt -67.91 -56.08 10.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.8 t -50.47 -47.64 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 73.8 mt -50.66 -39.03 49.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.505 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.4 mp -68.19 -55.55 15.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.9 tttm -57.42 -62.9 1.44 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 109.284 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . 0.413 ' C ' ' O ' ' A' ' 80' ' ' LYS . 13.8 m-20 -39.16 -49.17 1.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.15 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.568 ' CZ2' ' HE2' ' A' ' 45' ' ' MET . 47.8 m0 -67.31 -46.46 73.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 108.004 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -49.68 -26.21 3.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 -88.42 -27.74 21.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.546 ' C ' ' CD1' ' A' ' 85' ' ' LEU . 0.2 OUTLIER -81.7 -42.46 19.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 10.6 mt -62.31 -55.13 31.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -64.7 84.49 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 78.6 p -55.08 140.84 61.62 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.148 . . . . 0.0 109.997 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -58.48 0.05 OUTLIER 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.485 1.782 . . . . 0.0 111.034 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.76 151.73 46.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.34 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 8.9 t -171.97 143.57 1.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 110.386 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 11.5 t -63.57 156.76 25.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.378 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.77 139.64 1.17 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -92.92 -60.17 1.21 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.535 1.147 . . . . 0.0 110.967 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -44.4 150.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 0.766 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 4.5 mmt85 -141.5 -51.12 0.42 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 110.259 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.48 149.58 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 110.293 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 93.8 p -149.17 168.18 23.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.973 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -123.33 86.02 0.38 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.13 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 149.57 36.73 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.508 1.794 . . . . 0.0 111.018 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 77.3 p -141.26 108.38 5.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.991 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 5.4 t -65.03 107.96 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.046 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.479 1.112 . . . . 0.0 110.994 -179.963 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -155.59 102.91 2.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 0.779 . . . . 0.0 109.982 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -142.2 108.29 5.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.991 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 157.25 64.37 0.01 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.48 1.112 . . . . 0.0 111.013 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 68.5 m -162.58 147.0 11.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 0.739 . . . . 0.0 109.967 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.3 m -56.46 -60.61 3.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 110.048 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 94.39 173.83 38.64 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.478 1.111 . . . . 0.0 110.974 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -138.84 147.54 42.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 0.757 . . . . 0.0 111.003 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 118.78 -165.42 12.97 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.48 1.112 . . . . 0.0 110.97 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.8 tp -110.2 -55.49 2.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 0.765 . . . . 0.0 109.277 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.493 ' OE1' ' CD2' ' A' ' 49' ' ' LEU . 33.5 tt0 -46.22 -58.72 3.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.404 ' HA ' ' CD1' ' A' ' 15' ' ' LEU . 1.9 mt-10 -47.38 -54.77 10.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -56.16 -46.67 79.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 57.2 mt -51.46 -43.26 62.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.404 ' CD1' ' HA ' ' A' ' 12' ' ' GLU . 3.4 mt -57.66 -61.52 2.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.69 -41.76 1.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.41 ' O ' ' N ' ' A' ' 20' ' ' LYS . 6.0 mt -64.37 -66.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.401 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -43.85 -59.62 2.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.363 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.6 mttt -45.72 -36.2 4.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.254 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.6 OUTLIER -71.05 -51.14 27.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 36.8 mt -60.06 -57.65 11.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -43.98 -43.99 6.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.6 ttmt -62.37 -58.86 6.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.336 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.437 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.2 OUTLIER -44.58 -48.34 10.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.971 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.45 ' O ' ' N ' ' A' ' 28' ' ' LYS . 38.6 t -59.0 -61.37 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.3 m -42.33 -56.5 2.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mtm180 -67.4 -25.11 65.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.25 64.33 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -167.65 67.78 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 38.3 p -77.29 84.59 3.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.405 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -105.02 51.49 0.76 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 152.38 44.78 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.35 -46.22 10.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 0.739 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 11.0 tp -40.96 -56.91 2.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.5 -59.03 3.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.428 HD11 ' CE ' ' A' ' 24' ' ' MET . 22.0 mt -51.28 -51.2 56.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 9.6 mt -54.53 -49.41 70.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 17.1 mttt -48.18 -60.76 2.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 11.9 mmtm -45.88 -57.7 4.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 74.2 mt -42.24 -56.85 2.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -42.45 -58.17 2.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 38.1 m -56.8 -52.73 63.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.965 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 98.1 m -48.17 128.67 14.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 108.331 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -74.17 74.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.276 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.473 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 46.6 tpp -57.63 152.65 14.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.401 ' N ' ' HG3' ' A' ' 45' ' ' MET . 4.1 m -137.41 168.77 18.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.999 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.471 ' CG1' ' HB3' ' A' ' 85' ' ' LEU . 55.4 mt -61.98 -57.92 9.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 6.3 tt0 -51.98 -49.76 62.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.493 ' CD2' ' OE1' ' A' ' 11' ' ' GLU . 35.4 mt -62.74 -36.29 82.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.518 HD23 ' CD2' ' A' ' 82' ' ' TRP . 2.2 mt -59.48 -21.17 59.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 28.2 mt-30 -94.95 -38.93 10.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.314 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.426 ' OG1' ' N ' ' A' ' 53' ' ' THR . 17.9 p -71.56 -58.5 3.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.372 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.426 ' N ' ' OG1' ' A' ' 52' ' ' THR . 48.4 p -68.03 -19.56 64.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.432 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 46.37 28.83 0.76 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.401 HD11 ' CB ' ' A' ' 18' ' ' ALA . 7.5 tp -67.66 -14.78 18.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.333 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.73 -36.41 92.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.464 1.103 . . . . 0.0 110.973 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 7.1 p -86.34 -29.51 6.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 0.0 109.347 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -60.44 -49.67 76.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.569 HG22 ' CH2' ' A' ' 82' ' ' TRP . 85.5 t -61.89 -65.91 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -43.13 -45.68 5.55 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . 0.591 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -49.6 -38.06 27.91 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.463 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.1 t -79.4 -54.44 11.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.472 0.748 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.0 ttt-85 -50.84 -19.37 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -100.97 -40.1 7.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.591 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 10.8 m170 -86.88 14.75 6.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.648 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.463 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.8 OUTLIER -153.73 143.86 22.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 108.305 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' SER . . . . . 0.409 ' O ' ' O ' ' A' ' 68' ' ' ASP . 0.6 OUTLIER -122.93 17.21 10.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.581 1.175 . . . . 0.0 110.033 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.409 ' O ' ' O ' ' A' ' 67' ' ' SER . 12.2 m-20 -56.26 -165.38 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.471 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER -112.29 -70.7 0.79 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -62.61 -52.71 62.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 46.6 t -55.99 -31.69 31.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.7 t -85.35 -26.34 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.2 OUTLIER -67.53 -63.61 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.025 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.49 -44.38 25.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.35 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -57.44 -43.65 84.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 109.29 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 80.3 mttt -62.71 -53.17 58.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 42.1 t -52.32 -42.35 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.501 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 75.0 mt -64.1 -37.01 85.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.551 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.4 mp -73.05 -41.8 59.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -66.22 -65.24 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 34.2 m-20 -43.29 -52.75 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.569 ' CH2' HG22 ' A' ' 59' ' ' VAL . 52.6 m0 -59.4 -39.3 82.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 108.006 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -41.58 -44.78 3.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.413 ' O ' ' HB3' ' A' ' 87' ' ' ASP . 0.4 OUTLIER -52.44 -56.21 16.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.471 ' HB3' ' CG1' ' A' ' 47' ' ' ILE . 8.2 mp -39.64 -48.94 2.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.314 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.437 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.1 mt -75.73 -60.87 2.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.437 ' C ' ' O ' ' A' ' 86' ' ' LEU . 8.4 p-10 36.77 37.65 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 22.7 t 61.45 78.81 0.29 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.977 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -50.54 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.5 1.789 . . . . 0.0 111.024 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . 0.442 ' NH1' ' HB3' ' A' ' 90' ' ' ARG . 0.0 OUTLIER -175.63 104.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.285 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 2.5 t -142.99 -48.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.387 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 21.2 m 58.1 91.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.392 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.82 145.63 0.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -133.46 -88.23 0.34 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -106.05 145.18 31.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 0.751 . . . . 0.0 110.296 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 18.0 mtt180 -134.46 111.92 10.51 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 110.274 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 6.1 pt-20 -101.88 124.13 46.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 44.7 t -146.08 155.95 43.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.999 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -133.24 107.86 0.72 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 136.96 21.09 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.483 1.78 . . . . 0.0 110.98 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -122.61 -55.42 1.82 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.006 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -124.73 113.38 17.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.003 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 O-C-N 124.498 1.124 . . . . 0.0 111.013 -179.964 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.1 m -133.42 166.2 23.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 0.78 . . . . 0.0 110.032 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m -82.25 168.88 17.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.002 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -170.79 -167.31 30.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.528 1.143 . . . . 0.0 111.051 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.1 m 62.93 125.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 0.77 . . . . 0.0 110.034 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -174.43 160.84 3.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.02 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -104.69 153.9 17.44 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.5 mtp -139.91 -62.58 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 0.752 . . . . 0.0 110.972 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 108.85 -145.11 16.46 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.411 ' O ' ' C ' ' A' ' 11' ' ' GLU . 2.4 tp -105.53 -65.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 0.794 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.417 ' CD ' ' CD2' ' A' ' 49' ' ' LEU . 25.2 tt0 -38.14 -41.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.49 -64.48 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.404 ' CD ' ' SG ' ' A' ' 43' ' ' CYS . 2.6 pt-20 -47.28 -36.36 9.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 85.3 mt -63.71 -49.03 74.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.6 mt -62.32 -44.89 95.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.52 -39.52 70.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.28 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 5.2 mt -67.72 -64.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 109.269 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.481 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -41.31 -61.4 1.04 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -45.18 -42.78 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.3 mtpt -64.07 -51.97 61.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.42 ' CD1' HD12 ' A' ' 55' ' ' ILE . 79.4 mt -58.49 -60.83 3.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.31 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -43.82 -42.19 5.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.272 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tppp? -65.11 -59.38 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.457 ' HE1' ' CD1' ' A' ' 36' ' ' LEU . 0.4 OUTLIER -46.21 -57.36 4.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.458 1.099 . . . . 0.0 110.976 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.528 ' CG1' ' CE1' ' A' ' 65' ' ' HIS . 43.8 t -50.72 -61.71 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.339 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 21.7 m -45.31 -53.61 8.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.025 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 78.9 mtp180 -64.29 -24.86 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 67.28 65.04 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.311 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 tmtm? -138.35 -57.79 0.64 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 33.3 p 42.78 81.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 24.6 11.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 110.303 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.61 39.39 0.06 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.459 1.1 . . . . 0.0 110.997 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.19 -44.27 65.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.456 ' HB2' ' CG2' ' A' ' 71' ' ' VAL . 4.3 tp -46.73 -65.28 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -40.6 -51.21 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.457 ' CD1' ' HE1' ' A' ' 24' ' ' MET . 37.9 mt -57.88 -51.41 69.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 8.5 mt -56.58 -45.46 81.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 34.3 mttt -49.73 -61.42 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -46.09 -49.94 15.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 85.2 mt -53.86 -48.14 70.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.277 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . 0.425 ' N ' HD22 ' A' ' 78' ' ' LEU . 12.2 t-20 -58.95 -25.84 63.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -109.79 39.34 2.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.404 ' SG ' ' CD ' ' A' ' 13' ' ' GLU . 10.0 m -133.08 128.41 36.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 108.305 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 pt20 -70.68 67.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.551 ' SD ' ' CE2' ' A' ' 82' ' ' TRP . 5.2 ttm -63.53 149.1 47.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -128.62 175.31 8.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 109.954 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 40.1 mt -69.4 -54.97 16.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.53 -45.44 62.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.417 ' CD2' ' CD ' ' A' ' 11' ' ' GLU . 67.1 mt -69.28 -31.91 70.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 2.9 mt -57.07 -23.01 43.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 42.7 mt-30 -94.31 -40.25 10.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 110.348 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 17.1 p -69.04 -48.96 61.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.42 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 55' ' ' ILE . 53.5 p -81.1 -20.16 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.407 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.447 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER 37.73 31.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.481 HD13 ' CB ' ' A' ' 18' ' ' ALA . 4.3 tp -67.52 -12.04 14.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.17 -28.71 71.16 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.47 1.106 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.447 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 2.0 p -93.66 -26.2 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.525 0.779 . . . . 0.0 109.269 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -64.78 -51.04 64.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.544 HG22 ' CH2' ' A' ' 82' ' ' TRP . 77.5 t -56.78 -61.11 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -40.79 -54.56 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . 0.535 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -43.07 -43.49 5.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.565 ' O ' ' N ' ' A' ' 66' ' ' CYS . 4.6 t -73.78 -42.17 54.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.525 0.78 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.439 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 70.1 ttt180 -59.37 -12.74 6.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -106.7 -48.42 3.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.535 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 8.2 m170 -72.68 -45.83 56.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.6 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.565 ' N ' ' O ' ' A' ' 62' ' ' VAL . 1.2 m -83.95 155.37 22.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' SER . . . . . 0.462 ' HA ' ' CG2' ' A' ' 72' ' ' VAL . 0.7 OUTLIER -163.74 41.4 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 109.991 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -85.29 8.44 18.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 73' ' ' SER . 1.0 OUTLIER 76.72 -56.91 0.55 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.355 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.7 -53.25 23.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.456 ' CG2' ' HB2' ' A' ' 34' ' ' LEU . 4.0 t -61.45 -29.95 47.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.462 ' CG2' ' HA ' ' A' ' 67' ' ' SER . 2.1 t -82.17 -36.58 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.5 OUTLIER -53.64 -60.45 3.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.03 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.7 tp -55.93 -60.01 4.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.423 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -40.48 -41.53 1.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.439 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.6 mttt -65.32 -54.58 26.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 79.7 t -52.48 -46.07 47.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.425 HD22 ' N ' ' A' ' 41' ' ' ASN . 37.8 mt -55.89 -37.47 68.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.539 ' CD1' ' CG1' ' A' ' 59' ' ' VAL . 1.3 mp -69.36 -46.91 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.279 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -56.75 -67.98 0.26 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 14.1 m-20 -45.14 -58.95 2.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.551 ' CE2' ' SD ' ' A' ' 45' ' ' MET . 36.5 m0 -47.78 -36.18 11.2 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 2.2 tttm -55.83 -65.52 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.68 -10.32 18.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.59 ' C ' ' CD1' ' A' ' 85' ' ' LEU . 0.0 OUTLIER -87.36 -46.42 9.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.469 ' HG ' ' N ' ' A' ' 87' ' ' ASP . 0.1 OUTLIER -93.19 -59.42 2.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.256 -179.961 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.501 ' N ' ' O ' ' A' ' 83' ' ' LYS . 0.8 OUTLIER -66.2 -47.28 74.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.28 -179.962 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 62.33 150.52 0.1 Allowed Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.99 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 128.38 11.42 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.456 1.766 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -80.26 171.01 15.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.476 ' CG2' ' N ' ' A' ' 92' ' ' THR . 1.4 t -145.29 -49.47 0.24 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.586 1.179 . . . . 0.0 110.428 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' THR . . . . . 0.476 ' N ' ' CG2' ' A' ' 91' ' ' THR . 19.2 m -108.28 147.45 31.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 110.412 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . 0.408 ' CB ' ' O ' ' A' ' 92' ' ' THR . 1.0 OUTLIER 82.22 136.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 163.47 -63.46 0.25 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.477 1.111 . . . . 0.0 110.98 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.7 tt0 63.47 145.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 0.758 . . . . 0.0 110.302 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 2.2 mtt85 -77.37 142.17 39.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -87.37 168.75 12.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 110.285 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 10.6 m 59.04 156.84 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 110.021 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -147.53 -85.63 0.06 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.602 1.189 . . . . 0.0 111.025 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 146.93 33.4 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.543 1.812 . . . . 0.0 110.998 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 80.1 p -78.95 136.3 37.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 110.018 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.94 137.07 43.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.152 . . . . 0.0 109.98 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 O-C-N 124.47 1.106 . . . . 0.0 111.013 179.974 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.954 -0.859 . . . . 0.0 110.954 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.1 m -87.97 159.29 18.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 0.766 . . . . 0.0 110.032 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 t -75.87 -57.94 3.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 109.994 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 98.46 105.47 2.51 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.509 1.131 . . . . 0.0 111.017 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.0 t -62.23 138.4 58.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.765 . . . . 0.0 110.045 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.0 t -157.88 -47.09 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.143 . . . . 0.0 110.03 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . 158.0 109.86 0.28 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.499 1.124 . . . . 0.0 110.981 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.3 mtt 56.57 -88.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.991 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 7' ' ' GLY . . . 120.68 -175.83 16.1 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 17.0 tp -113.94 -57.54 2.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 0.796 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -55.05 -53.12 59.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -55.02 -33.66 62.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.54 -40.62 29.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.351 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.465 HD22 ' CE ' ' A' ' 45' ' ' MET . 65.3 mt -57.61 -51.54 69.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 mt -53.46 -45.05 69.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -54.35 -46.29 72.92 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.415 HG22 ' CD1' ' A' ' 55' ' ' ILE . 4.5 mt -62.74 -63.77 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.474 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -41.23 -65.58 0.42 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.1 mmtt -40.98 -39.52 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' ILE . 2.8 mtpt -67.8 -51.5 48.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.4 HD12 ' CG2' ' A' ' 17' ' ' ILE . 71.5 mt -61.63 -58.65 7.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.428 ' N ' ' O ' ' A' ' 18' ' ' ALA . 7.5 mm-40 -45.66 -42.01 10.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.3 ttmt -63.15 -55.34 26.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -50.34 -50.77 50.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 110.987 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.52 HG13 ' CG ' ' A' ' 65' ' ' HIS . 24.4 t -52.81 -58.75 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.55 -56.77 2.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.016 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 14.3 mtp180 -67.39 -27.77 67.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 110.297 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.63 64.6 0.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 109.299 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.421 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.14 -51.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.421 ' C ' ' O ' ' A' ' 29' ' ' LYS . 68.3 p 37.04 89.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.395 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -113.37 -41.05 3.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -116.3 50.01 0.82 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -82.0 -35.05 29.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.327 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.455 HD12 ' CD1' ' A' ' 74' ' ' LEU . 9.3 tp -48.94 -67.03 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -39.8 -45.67 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 33.8 mt -64.64 -51.69 61.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.251 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 12.4 mt -57.96 -31.78 67.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 41' ' ' ASN . 55.4 mttt -62.06 -69.01 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.1 mmtm -41.65 -55.43 2.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.469 HD11 ' CD1' ' A' ' 55' ' ' ILE . 61.9 mt -43.92 -41.75 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . 0.44 ' N ' ' O ' ' A' ' 38' ' ' LYS . 2.5 t-20 -65.46 -47.09 77.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.4 45.28 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.439 ' O ' ' N ' ' A' ' 45' ' ' MET . 17.7 m -143.03 124.72 14.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.28 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -68.47 64.68 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.554 ' SD ' ' CZ2' ' A' ' 82' ' ' TRP . 25.7 ttm -62.52 151.06 38.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 111.0 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.3 m -128.08 -168.49 1.91 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 110.011 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.466 HG13 ' CD1' ' A' ' 85' ' ' LEU . 14.4 mt -81.14 -56.43 6.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -44.99 -46.04 10.94 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.423 1.077 . . . . 0.0 110.298 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 3.4 mt -67.75 -44.18 78.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.472 HD12 ' CG ' ' A' ' 86' ' ' LEU . 10.8 mt -48.63 -25.78 1.93 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 65.8 mt-30 -89.54 -65.1 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.5 p -46.87 -57.13 5.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 110.401 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 20.1 p -67.84 -30.68 70.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 0.0 110.454 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 53.58 33.17 15.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.564 HG22 ' CH2' ' A' ' 82' ' ' TRP . 2.2 tp -67.61 -31.04 50.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -43.78 -39.92 5.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.527 1.142 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.414 HG11 ' N ' ' A' ' 58' ' ' ALA . 12.0 p -82.17 -30.48 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 0.763 . . . . 0.0 109.296 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 55' ' ' ILE . . . -60.95 -60.82 3.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.487 HG22 ' CH2' ' A' ' 82' ' ' TRP . 87.2 t -52.1 -66.49 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.3 t-20 -45.82 -48.87 15.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -46.81 -38.41 10.06 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.524 1.14 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.482 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.2 t -73.14 -52.37 22.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.492 ' HG3' ' CB ' ' A' ' 75' ' ' ALA . 0.4 OUTLIER -48.23 -21.51 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -97.99 -41.08 8.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.52 ' CG ' HG13 ' A' ' 25' ' ' VAL . 14.0 m-70 -87.5 17.41 4.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.604 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.482 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.2 OUTLIER -153.0 133.84 13.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 108.279 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 19.8 m -109.07 7.92 25.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.02 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 8.2 m-20 -52.95 -174.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.342 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER -114.52 -51.15 2.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.9 -49.1 31.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 33.5 t -64.25 -29.3 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.3 t -85.22 -40.37 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.259 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 69' ' ' LYS . 29.3 t -59.18 -61.63 2.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.965 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.455 ' CD1' HD12 ' A' ' 34' ' ' LEU . 4.9 mt -46.47 -51.17 15.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.492 ' CB ' ' HG3' ' A' ' 63' ' ' ARG . . . -49.5 -49.08 47.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.437 ' HG3' ' CD ' ' A' ' 63' ' ' ARG . 21.8 mttm -56.07 -50.16 71.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 72.4 t -54.5 -44.28 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 42.3 mt -65.18 -23.94 67.24 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.479 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 0.7 OUTLIER -81.91 -30.51 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -72.71 -66.51 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 -47.1 -44.5 21.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.564 ' CH2' HG22 ' A' ' 55' ' ' ILE . 41.4 m0 -63.63 -36.46 83.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 107.96 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -57.15 -46.34 82.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.91 -22.27 53.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.278 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.573 ' C ' ' CD1' ' A' ' 85' ' ' LEU . 0.1 OUTLIER -75.39 -43.2 51.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.472 ' CG ' HD12 ' A' ' 50' ' ' LEU . 4.0 mt -78.4 -59.91 2.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.428 ' C ' ' O ' ' A' ' 86' ' ' LEU . 10.8 t70 38.56 60.36 1.36 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.301 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 86.6 p -103.97 111.39 65.13 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 110.009 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 73.99 4.13 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.497 1.788 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.85 -51.07 6.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 15.3 t -154.7 158.61 39.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 110.413 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 12.8 t -109.17 139.0 44.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.416 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.4 pttm -88.48 156.71 18.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -93.74 -159.53 34.46 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.535 1.147 . . . . 0.0 110.955 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 11.9 tp10 -149.0 -58.33 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 0.755 . . . . 0.0 110.314 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 -65.85 145.28 56.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 66.76 88.17 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.5 t -124.76 154.84 40.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.957 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -141.43 70.38 0.43 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -46.68 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.498 1.789 . . . . 0.0 111.029 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 1.8 m -50.31 170.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.023 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 55.4 p -176.53 -58.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.991 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 O-C-N 124.508 1.13 . . . . 0.0 110.979 -179.973 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.72 126.99 31.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 0.763 . . . . 0.0 109.987 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.3 t -175.1 138.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.73 -89.32 0.43 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.484 1.115 . . . . 0.0 110.967 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 13.3 p -97.97 133.27 42.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 0.775 . . . . 0.0 109.995 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 78.7 p -134.8 101.15 4.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.973 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.45 98.13 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.455 1.097 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 22.8 ptm -50.8 150.81 2.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 0.777 . . . . 0.0 111.041 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 160.29 -94.27 0.13 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.408 ' HG ' ' CD1' ' A' ' 14' ' ' LEU . 5.6 tp -100.31 -64.18 1.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 0.742 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.7 tt0 -42.03 -55.66 3.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.138 . . . . 0.0 110.333 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -54.99 -59.45 4.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -46.61 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.408 ' CD1' ' HG ' ' A' ' 10' ' ' LEU . 65.9 mt -52.51 -46.72 66.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.8 mt -54.75 -62.46 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.0 mtt-85 -40.16 -44.2 1.79 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 7.1 mt -59.67 -63.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.45 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -46.54 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -41.38 6.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.2 -50.56 65.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.445 HD23 ' CD1' ' A' ' 36' ' ' LEU . 46.4 mt -58.22 -61.51 2.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -39.06 -53.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.09 . . . . 0.0 110.251 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.2 ttmm -53.0 -62.62 1.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.458 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.6 OUTLIER -40.78 -49.26 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -179.966 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.459 HG12 ' CD2' ' A' ' 65' ' ' HIS . 49.9 t -59.91 -65.4 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.77 -54.87 3.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.014 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 19.9 mtp85 -64.75 -28.02 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.73 68.69 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tptm -138.78 -51.87 0.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 22.5 p 38.95 65.31 0.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -108.99 38.54 2.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 161.61 44.37 0.02 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.479 1.112 . . . . 0.0 110.965 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.66 -37.03 28.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 0.786 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.505 ' CD2' ' HE3' ' A' ' 38' ' ' LYS . 0.5 OUTLIER -44.59 -71.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 34' ' ' LEU . 8.0 t0 -36.21 -47.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.458 HD12 ' CE ' ' A' ' 24' ' ' MET . 41.6 mt -63.44 -52.92 59.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' LEU . 13.4 mt -56.78 -40.5 75.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.505 ' HE3' ' CD2' ' A' ' 34' ' ' LEU . 49.6 mttt -58.25 -61.54 2.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 24.4 mmtt -44.17 -39.57 4.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.453 ' CD1' HG12 ' A' ' 55' ' ' ILE . 47.5 mt -65.94 -47.38 74.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.277 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -55.0 -49.31 71.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.14 -52.98 22.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.008 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 8.7 m -47.94 145.58 2.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 108.317 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -89.31 80.46 6.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.272 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.474 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 36.1 tpp -63.49 153.38 35.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.162 . . . . 0.0 111.007 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.42 ' N ' ' HG3' ' A' ' 45' ' ' MET . 4.2 m -134.4 167.08 21.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.008 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.7 mt -66.97 -59.41 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -47.71 -50.28 25.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.339 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.413 ' O ' ' OG1' ' A' ' 53' ' ' THR . 32.8 mt -62.99 -46.76 86.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.518 HD22 ' CD2' ' A' ' 82' ' ' TRP . 5.5 mt -44.72 -27.26 0.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . 0.411 ' N ' ' C ' ' A' ' 49' ' ' LEU . 25.8 mt-30 -85.14 -52.55 5.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.273 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 39.2 p -61.81 -52.38 64.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.418 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.413 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 60.2 p -70.34 -31.37 68.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.387 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 54.0 31.89 14.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.494 HG22 ' CH2' ' A' ' 82' ' ' TRP . 1.1 tp -68.17 -10.98 13.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.77 -46.36 93.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . . . . . . . . . 2.4 p -74.34 -28.64 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 0.775 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -62.81 -67.03 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.557 HG23 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -45.96 -62.7 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -45.51 -47.56 14.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.62 -37.26 6.69 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.515 1.134 . . . . 0.0 110.977 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.578 ' O ' ' N ' ' A' ' 66' ' ' CYS . 5.5 t -77.21 -45.98 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 0.777 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.469 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 1.4 ttp180 -52.67 -15.39 0.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.55 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 21.2 ttpt -97.57 -51.11 4.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.55 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 58.3 m-70 -89.56 19.15 4.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.632 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.578 ' N ' ' O ' ' A' ' 62' ' ' VAL . 21.9 p -74.78 -172.39 1.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.155 . . . . 0.0 108.268 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 173.92 39.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 109.981 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -142.46 -153.4 0.46 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 10.4 mttt -123.99 -58.64 1.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.31 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -67.51 -52.94 33.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.289 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.414 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 3.3 t -51.05 -31.08 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.48 ' CG2' ' SG ' ' A' ' 66' ' ' CYS . 5.2 t -85.16 -41.55 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.88 -52.31 50.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.469 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.1 tp -57.25 -61.92 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.473 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -39.58 -39.89 0.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.251 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.469 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 16.5 mttm -67.0 -57.82 6.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.327 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.5 t -49.14 -45.05 17.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.444 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 62.3 mt -60.99 -33.37 73.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.473 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 1.0 OUTLIER -73.75 -44.85 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.464 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 7.3 tttt -66.04 -65.72 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 81.3 m-20 -40.33 -56.47 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.557 ' CH2' HG23 ' A' ' 59' ' ' VAL . 49.3 m0 -55.79 -44.09 77.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 108.001 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.464 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -39.67 -56.59 1.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.63 -52.37 64.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 27.2 mt -46.35 -59.31 3.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.438 HD11 ' CD1' ' A' ' 50' ' ' LEU . 7.3 mp -60.16 -52.75 64.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 86' ' ' LEU . 10.2 t70 -40.45 -62.58 0.75 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 62.3 161.26 0.12 Allowed Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.433 1.083 . . . . 0.0 109.987 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 89.03 1.19 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.521 1.801 . . . . 0.0 111.026 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -159.08 164.68 35.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.282 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 15.1 t -90.4 129.5 36.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.418 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 8.8 t -150.55 122.33 8.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 1.112 . . . . 0.0 110.39 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 5.9 mttt 43.52 77.7 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -54.81 -62.03 6.69 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.497 1.123 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -41.75 -57.88 2.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 0.744 . . . . 0.0 110.282 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.48 137.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.255 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -93.72 126.86 39.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 6.1 t -96.59 134.66 39.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.991 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -91.77 138.6 14.34 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 158.59 42.16 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.505 1.792 . . . . 0.0 111.037 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 2.7 m -96.79 -88.86 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 0.0 110.006 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -113.78 167.13 10.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.019 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 O-C-N 124.515 1.135 . . . . 0.0 110.992 179.976 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.03 0 N-CA-C 110.961 -0.855 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 32.8 t -146.42 151.19 37.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 0.782 . . . . 0.0 109.972 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 49.74 82.0 0.05 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 110.005 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 179.66 -63.76 0.08 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 41.4 t -155.74 140.9 17.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 0.763 . . . . 0.0 109.964 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 99.5 p -94.27 87.07 5.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.985 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 97.0 158.49 31.21 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.126 . . . . 0.0 111.009 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 3.4 tpt -164.22 91.13 0.6 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 0.0 110.981 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.41 -169.2 37.37 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.521 1.138 . . . . 0.0 110.973 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.461 ' CD1' ' HB3' ' A' ' 43' ' ' CYS . 0.6 OUTLIER -70.06 -59.19 3.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 0.754 . . . . 0.0 109.244 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.458 ' HB2' ' CD2' ' A' ' 49' ' ' LEU . 36.2 tt0 -47.31 -48.23 25.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 110.245 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -61.14 -25.38 66.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.922 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.467 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 2.1 tp10 -85.29 -43.11 14.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.316 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.467 ' CD2' ' HE3' ' A' ' 45' ' ' MET . 48.0 mt -54.59 -40.07 68.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.8 mt -54.92 -67.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.237 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.1 mpt_? -38.72 -45.48 1.12 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 110.252 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.417 HG23 ' CD1' ' A' ' 55' ' ' ILE . 10.3 mt -56.86 -61.01 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.469 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -46.09 -62.86 1.15 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -40.88 -33.13 0.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -74.8 -50.27 17.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.441 ' N ' ' O ' ' A' ' 18' ' ' ALA . 33.1 mt -63.57 -32.51 74.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -75.44 -38.47 59.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.303 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm -69.31 -61.81 1.64 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.453 ' HG3' ' N ' ' A' ' 25' ' ' VAL . 1.3 ptp -43.2 -37.93 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.493 HG11 ' CD2' ' A' ' 65' ' ' HIS . 47.6 t -69.52 -68.35 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.2 t -43.41 -52.14 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.964 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.8 mmt-85 -64.66 -29.06 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.6 OUTLIER 72.76 73.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.422 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.4 OUTLIER -145.18 -55.08 0.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.422 ' C ' ' O ' ' A' ' 29' ' ' LYS . 20.6 p 37.15 78.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.31 -6.32 12.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -149.23 55.62 0.49 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.523 1.139 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -89.21 -45.43 9.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.309 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 13.6 tp -44.84 -64.57 0.68 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -40.4 -51.42 2.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 21.7 mt -59.05 -50.94 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.448 HD21 ' CD1' ' A' ' 78' ' ' LEU . 5.5 mt -55.87 -45.31 78.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.256 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 16.3 mttt -51.97 -59.34 4.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -48.73 -54.71 13.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.45 HD13 ' CD1' ' A' ' 55' ' ' ILE . 88.5 mt -46.08 -57.31 4.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -42.94 -58.84 2.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.31 -59.18 5.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.997 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.461 ' HB3' ' CD1' ' A' ' 10' ' ' LEU . 94.2 m -42.65 127.82 3.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.71 85.49 1.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.3 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.473 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 53.4 tpp -74.07 153.06 39.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.428 ' N ' ' HG3' ' A' ' 45' ' ' MET . 73.2 m -141.9 170.08 16.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 4.0 mt -61.33 -51.99 66.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.454 1.097 . . . . 0.0 109.271 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.93 -53.74 45.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.458 ' CD2' ' HB2' ' A' ' 11' ' ' GLU . 11.1 mt -59.52 -53.87 53.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.498 HD23 ' CD2' ' A' ' 82' ' ' TRP . 0.5 OUTLIER -41.11 -45.16 2.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -64.44 -65.75 0.63 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.4 ' OG1' ' OE2' ' A' ' 11' ' ' GLU . 16.9 p -50.5 -58.73 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.424 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.433 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 58.3 p -59.65 -43.06 94.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.39 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 50' ' ' LEU . 0.0 OUTLIER 69.01 28.8 5.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.559 HG22 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -68.01 -21.86 27.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.88 -39.24 77.41 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.424 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 7.0 p -81.4 -29.43 10.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 0.767 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -62.82 -62.74 1.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.477 HG21 ' CH2' ' A' ' 82' ' ' TRP . 60.1 t -47.95 -63.31 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.4 t-20 -45.15 -48.99 12.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -49.62 -32.55 16.78 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.597 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.3 t -84.73 -49.75 15.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.518 0.775 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.471 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 63.9 ttt180 -57.14 -15.78 6.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -86.35 -60.6 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.493 ' CD2' HG11 ' A' ' 25' ' ' VAL . 99.4 m-70 -73.4 -45.13 56.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.626 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.597 ' N ' ' O ' ' A' ' 62' ' ' VAL . 5.9 t -57.11 121.9 11.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 108.278 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 1.1 m -104.45 -8.25 19.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.964 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -53.43 -174.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 73' ' ' SER . 5.9 mttm -114.24 -58.01 2.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -62.33 -53.73 50.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.403 ' CG1' ' SG ' ' A' ' 66' ' ' CYS . 42.0 t -57.5 -35.25 49.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.304 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.98 -21.42 11.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 69' ' ' LYS . 3.7 t -65.16 -67.31 0.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.998 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 2.5 mt -50.28 -51.32 45.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -45.58 -45.7 13.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.284 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.471 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.5 mttt -62.07 -48.87 78.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 20.9 t -56.29 -46.61 81.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.542 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 55.7 mt -52.99 -42.15 65.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.344 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 1.4 mp -63.22 -48.75 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.44 ' C ' ' N ' ' A' ' 82' ' ' TRP . 6.1 tttt -65.59 -68.04 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . 0.42 ' C ' ' O ' ' A' ' 80' ' ' LYS . 9.7 m-20 -38.96 -31.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.559 ' CH2' HG22 ' A' ' 55' ' ' ILE . 41.9 m0 -81.95 -54.11 5.59 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -40.06 -41.92 1.32 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.9 -49.1 69.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.315 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.447 ' N ' ' O ' ' A' ' 82' ' ' TRP . 10.3 mt -48.77 -57.83 5.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 1.2 mt -58.87 -50.93 72.14 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -41.19 -59.99 1.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 51.9 p 58.26 157.45 0.09 OUTLIER Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.988 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -39.36 1.24 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.413 1.743 . . . . 0.0 110.964 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 38.1 mtt180 59.34 172.85 0.08 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 110.238 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 4.4 t 40.14 53.52 2.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -132.72 101.11 5.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.408 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 66.59 89.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 124.9 -168.12 17.08 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.53 1.144 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -90.52 149.77 22.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 0.742 . . . . 0.0 110.321 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -107.69 134.85 50.07 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.94 166.71 11.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.321 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.55 155.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 110.025 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -175.7 -146.03 5.72 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 127.56 10.79 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.483 1.781 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.9 108.62 0.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.99 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -168.71 163.53 12.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 0.0 110.02 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.13 . . . . 0.0 111.007 179.995 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -74.69 -58.22 3.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 110.04 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 46.6 89.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.0 109.997 179.938 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -162.74 130.69 2.31 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -118.5 134.47 55.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 0.774 . . . . 0.0 109.98 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.9 t 46.5 88.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.406 1.066 . . . . 0.0 109.991 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 164.19 133.22 1.45 Allowed Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.488 1.117 . . . . 0.0 111.01 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 41.5 mtm -115.4 163.37 15.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 0.756 . . . . 0.0 111.021 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.02 164.44 29.08 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.476 1.11 . . . . 0.0 111.021 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 5.5 tp -55.37 -56.11 23.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 0.768 . . . . 0.0 109.318 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.461 ' HG2' ' CD1' ' A' ' 15' ' ' LEU . 13.7 tt0 -46.76 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -42.03 -42.66 2.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.266 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -70.34 -45.42 66.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 63.8 mt -57.64 -49.23 77.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.461 ' CD1' ' HG2' ' A' ' 11' ' ' GLU . 3.7 mt -56.7 -43.7 80.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -55.53 -46.13 77.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.302 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.436 ' O ' ' N ' ' A' ' 20' ' ' LYS . 5.0 mt -59.24 -64.83 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.463 ' CB ' HD12 ' A' ' 55' ' ' ILE . . . -41.51 -54.74 3.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.14 -43.24 61.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 17' ' ' ILE . 1.2 mtpt -62.39 -28.66 69.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.48 ' O ' ' HG2' ' A' ' 24' ' ' MET . 82.2 mt -86.57 -68.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 18' ' ' ALA . 6.0 mm-40 -38.3 -30.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . 1.7 ttpt -75.81 -68.4 0.58 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.48 ' HG2' ' O ' ' A' ' 21' ' ' LEU . 1.9 ptp -46.44 -37.87 8.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 111.039 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.436 ' N ' ' CG ' ' A' ' 24' ' ' MET . 77.2 t -67.37 -50.51 61.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 4.0 p -59.74 -38.88 82.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -79.35 -28.36 42.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 72.23 61.95 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.86 50.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.472 ' CG2' ' HG3' ' A' ' 24' ' ' MET . 68.6 p -64.1 105.87 0.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -112.14 -21.39 11.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.409 ' O ' ' CD1' ' A' ' 36' ' ' LEU . . . -133.26 54.33 0.77 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.448 1.093 . . . . 0.0 110.937 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -84.65 -50.91 7.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.6 tp -47.73 -60.42 2.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -44.86 -46.23 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.429 HD11 ' CD2' ' A' ' 21' ' ' LEU . 26.9 mt -63.49 -48.78 76.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.473 HD21 ' CD1' ' A' ' 78' ' ' LEU . 24.1 mt -58.06 -33.72 69.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 41' ' ' ASN . 41.8 mttt -63.79 -66.47 0.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.7 mmtt -40.64 -46.2 2.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 48.1 mt -55.66 -49.73 72.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . 0.432 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.6 t30 -65.41 -17.92 64.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.33 31.57 5.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.974 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.38 135.58 42.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 108.344 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.29 70.46 0.59 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.487 ' HE2' ' CZ2' ' A' ' 82' ' ' TRP . 49.1 tpp -62.44 151.23 37.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.12 . . . . 0.0 110.989 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.409 ' N ' ' HG3' ' A' ' 45' ' ' MET . 7.6 m -136.77 162.57 32.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.015 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 19.2 mt -62.36 -55.46 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -49.96 -55.37 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.41 ' O ' ' OG1' ' A' ' 53' ' ' THR . 15.9 mt -58.75 -48.32 81.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.484 HD22 ' CD2' ' A' ' 82' ' ' TRP . 3.0 mt -39.93 -40.72 1.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 69.7 mt-30 -70.56 -62.28 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 66.9 p -51.0 -58.1 6.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.41 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 66.3 p -62.3 -30.88 71.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.404 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.439 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER 52.6 33.25 13.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.32 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.463 HD12 ' CB ' ' A' ' 18' ' ' ALA . 1.5 tp -69.72 -22.03 24.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.9 -41.4 76.27 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 0.0 111.051 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.439 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 7.3 p -75.59 -34.24 28.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.412 ' N ' HG12 ' A' ' 57' ' ' VAL . . . -58.17 -66.46 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.349 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.557 HG23 ' CH2' ' A' ' 82' ' ' TRP . 61.8 t -40.54 -66.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -46.12 -49.57 16.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 109.301 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.43 -35.76 5.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.119 . . . . 0.0 110.987 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.5 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.2 t -80.32 -52.88 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.433 ' NE ' ' HG2' ' A' ' 76' ' ' LYS . 74.2 ttt-85 -56.86 -16.29 6.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.11 -11.18 26.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.145 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 89.3 m-70 -129.26 17.28 6.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.62 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.5 ' N ' ' O ' ' A' ' 62' ' ' VAL . 1.5 m -128.24 117.17 21.04 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.121 . . . . 0.0 108.293 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -87.79 -16.92 32.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.997 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -48.59 172.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -112.44 -32.43 6.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 -82.45 -46.87 12.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 24.0 t -63.85 -30.24 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.5 t -85.07 -37.59 12.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.55 -57.97 5.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 8.5 tp -61.37 -48.87 79.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.463 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -48.05 -37.43 15.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.433 ' HG2' ' NE ' ' A' ' 63' ' ' ARG . 4.4 mtpm? -69.37 -57.78 4.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.431 ' O ' ' N ' ' A' ' 81' ' ' ASN . 40.4 t -48.11 -39.91 8.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.527 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 72.5 mt -60.81 -41.05 94.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.463 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -65.78 -46.49 88.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.43 ' C ' ' N ' ' A' ' 82' ' ' TRP . 2.0 tttp -68.15 -67.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . 0.431 ' N ' ' O ' ' A' ' 77' ' ' VAL . 18.7 m-20 -39.23 -31.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.557 ' CH2' HG23 ' A' ' 59' ' ' VAL . 35.4 m0 -81.31 -54.32 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -40.29 -55.68 2.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 19.4 mtp180 -41.15 -40.36 1.52 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 82' ' ' TRP . 14.0 mt -59.34 -51.62 69.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.092 . . . . 0.0 109.252 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 88' ' ' SER . 1.3 mt -71.64 -59.68 2.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.425 ' C ' ' O ' ' A' ' 86' ' ' LEU . 0.5 OUTLIER 38.94 31.03 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 86' ' ' LEU . 86.5 p -79.04 147.58 70.11 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.04 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . 0.423 ' C ' ' CG ' ' A' ' 90' ' ' ARG . 18.3 Cg_endo -74.97 148.29 35.21 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.489 1.784 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . 0.423 ' CG ' ' C ' ' A' ' 89' ' ' PRO . 0.0 OUTLIER 164.85 -30.82 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.496 1.122 . . . . 0.0 110.277 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 6.8 t -63.6 -18.75 64.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.369 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 30.2 p -62.7 103.89 0.47 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.365 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -117.58 150.33 39.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -73.08 -140.23 0.41 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -145.87 166.5 25.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.781 . . . . 0.0 110.275 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 1.5 tmt_? -63.75 132.02 49.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.281 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -125.34 171.17 10.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.261 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 10.0 t -61.22 166.42 3.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.029 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -109.67 143.68 16.62 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -176.46 2.89 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.483 1.781 . . . . 0.0 110.972 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 46.5 t -119.1 -56.16 2.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.951 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 57.34 169.2 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 -179.981 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.3 m -166.08 -58.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 0.766 . . . . 0.0 110.001 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.07 104.52 16.55 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.483 1.115 . . . . 0.0 110.013 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -134.21 -118.0 1.83 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.11 . . . . 0.0 111.02 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.8 t -127.12 129.55 48.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 0.77 . . . . 0.0 110.021 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 16.9 t -162.77 114.18 1.53 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.016 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 80.21 133.94 1.23 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.487 1.117 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 3.3 ptp -110.89 47.78 0.96 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.446 0.733 . . . . 0.0 111.031 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 159.18 153.24 6.75 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.8 tp -107.79 -49.69 3.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.313 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.438 ' HG2' ' CD1' ' A' ' 15' ' ' LEU . 18.3 tt0 -47.25 -64.72 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 110.335 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -47.26 -32.91 4.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -75.03 -46.01 37.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.29 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.47 ' CD2' HD23 ' A' ' 40' ' ' LEU . 58.9 mt -58.23 -51.51 69.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.438 ' CD1' ' HG2' ' A' ' 11' ' ' GLU . 1.6 mt -54.26 -45.24 72.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -53.22 -47.87 68.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.434 ' O ' ' N ' ' A' ' 20' ' ' LYS . 6.1 mt -60.31 -69.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.47 ' CB ' HD12 ' A' ' 55' ' ' ILE . . . -39.12 -62.9 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.17 -44.39 3.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.2 OUTLIER -61.5 -48.05 82.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.424 ' HA ' ' SD ' ' A' ' 24' ' ' MET . 4.5 mt -63.64 -46.11 87.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 -46.29 -41.96 13.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.313 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -67.69 -55.89 11.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.346 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.469 ' HE2' ' CD1' ' A' ' 36' ' ' LEU . 0.9 OUTLIER -49.72 -46.21 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.519 HG12 ' CG ' ' A' ' 65' ' ' HIS . 16.3 t -60.22 -50.5 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 47.2 t -53.98 -56.99 12.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.989 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.82 -8.89 52.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 50.37 70.37 0.52 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tptt -172.9 60.34 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.406 ' CG2' ' HB3' ' A' ' 24' ' ' MET . 3.0 p -66.93 78.48 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.406 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -89.58 40.62 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.32 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 157.65 50.13 0.01 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.485 1.115 . . . . 0.0 110.996 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.97 -39.68 15.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.787 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.493 ' CD2' ' HE2' ' A' ' 38' ' ' LYS . 1.8 mt -44.12 -70.85 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.48 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.3 m-20 -33.81 -52.06 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.469 ' CD1' ' HE2' ' A' ' 24' ' ' MET . 25.3 mt -59.19 -54.63 44.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 34' ' ' LEU . 7.1 mt -56.06 -53.68 54.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.493 ' HE2' ' CD2' ' A' ' 34' ' ' LEU . 54.7 mttm -44.21 -58.2 3.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 42' ' ' SER . 1.1 mptp? -48.45 -55.53 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.47 HD23 ' CD2' ' A' ' 14' ' ' LEU . 54.0 mt -46.52 -55.99 6.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -52.12 -27.16 13.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 39' ' ' LYS . 0.1 OUTLIER -106.35 40.87 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.028 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 51.0 m -137.1 133.77 35.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 108.317 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -73.08 68.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.556 ' SD ' ' CE2' ' A' ' 82' ' ' TRP . 10.8 ttm -71.68 150.93 44.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 111.034 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -130.11 -175.78 3.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.004 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.476 ' CG1' ' HB3' ' A' ' 85' ' ' LEU . 56.3 mt -72.56 -55.36 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -49.48 -50.31 41.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.308 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.43 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 9.2 mt -65.13 -40.76 94.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.461 ' CD1' HD21 ' A' ' 85' ' ' LEU . 3.3 mt -51.53 -22.25 3.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.8 mt-30 -93.69 -64.24 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.2 p -45.97 -58.14 3.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.404 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.405 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 25.7 p -63.69 -33.01 74.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.414 ' O ' ' CG1' ' A' ' 57' ' ' VAL . 1.1 mtt180 58.57 30.67 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.24 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.47 HD12 ' CB ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -67.73 -20.41 26.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.29 -33.68 71.43 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.414 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 9.5 p -87.37 -30.99 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 0.0 109.34 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.408 ' N ' HG11 ' A' ' 57' ' ' VAL . . . -63.22 -56.93 12.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . . . . . . . . . 87.0 t -53.34 -61.27 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.238 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -49.14 -44.58 42.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.138 . . . . 0.0 109.344 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . 0.569 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -51.11 -34.28 31.49 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.515 1.134 . . . . 0.0 110.98 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.437 ' O ' ' N ' ' A' ' 66' ' ' CYS . 2.3 t -81.69 -53.28 12.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 0.735 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.476 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 65.6 ttt180 -52.0 -19.99 2.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -99.5 -40.15 7.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.088 . . . . 0.0 109.323 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.569 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.5 m-70 -86.76 15.12 6.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 0.0 109.611 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.1 OUTLIER -153.36 136.71 15.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 108.324 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' SER . . . . . 0.404 ' O ' ' O ' ' A' ' 68' ' ' ASP . 37.8 m -113.56 14.1 18.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.021 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.404 ' O ' ' O ' ' A' ' 67' ' ' SER . 11.4 m-20 -54.37 -170.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 73' ' ' SER . 22.7 mttt -118.75 -57.32 2.05 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -69.95 -46.89 64.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.477 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 49.9 t -67.67 -32.08 55.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -82.16 -30.53 9.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.253 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.6 OUTLIER -56.89 -66.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.4 ' CD2' ' HG2' ' A' ' 38' ' ' LYS . 0.4 OUTLIER -50.77 -46.95 59.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -51.88 -46.08 64.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.476 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 78.8 mttt -64.98 -52.5 55.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -53.71 -44.2 57.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.406 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 49.2 mt -56.0 -35.54 66.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.416 HD13 ' N ' ' A' ' 79' ' ' ILE . 1.4 mp -72.12 -48.93 46.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.4 tttt -63.6 -63.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -42.18 -50.98 4.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.556 ' CE2' ' SD ' ' A' ' 45' ' ' MET . 33.8 m0 -63.38 -41.71 98.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 108.008 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 87' ' ' ASP . 1.4 tttt -36.94 -53.98 0.95 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -37.15 -56.34 0.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.476 ' HB3' ' CG1' ' A' ' 47' ' ' ILE . 8.5 mp -40.0 -53.88 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.471 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.1 mt -77.15 -61.58 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.471 ' C ' ' O ' ' A' ' 86' ' ' LEU . 4.1 p-10 35.27 42.83 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.268 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -107.78 152.47 41.58 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.537 1.148 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -49.04 0.16 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.508 1.794 . . . . 0.0 111.003 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 49.51 90.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 1.7 t -63.43 114.66 4.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.423 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 5.6 t -168.81 150.75 4.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 110.382 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.11 126.17 54.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -124.11 -179.09 15.63 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.493 1.121 . . . . 0.0 111.012 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -124.01 149.31 46.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.744 . . . . 0.0 110.329 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 14.5 ttm180 -81.04 128.09 33.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.285 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -99.93 111.16 23.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.59 163.53 14.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 110.024 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 147.54 -79.41 0.22 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.525 1.141 . . . . 0.0 111.004 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 56.44 4.28 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.5 1.79 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 14.5 p -94.09 141.01 29.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.11 . . . . 0.0 109.988 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 46.2 t -138.71 111.92 8.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.989 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 179.991 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.961 -0.855 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.54 155.44 40.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 110.046 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 95.3 p -59.48 117.18 4.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.999 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -137.71 76.05 0.37 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.552 1.158 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 96.7 p -124.71 153.89 41.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 0.773 . . . . 0.0 109.983 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 10.3 p 58.16 168.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.978 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 113.14 -152.7 17.91 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.539 1.149 . . . . 0.0 111.038 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.2 tpt -95.38 147.75 23.18 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 139.09 -157.62 24.95 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.8 tp -124.88 -62.04 1.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 109.288 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.425 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 35.3 tt0 -46.27 -63.86 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.123 . . . . 0.0 110.326 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.7 mp0 -49.14 -27.99 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -80.74 -47.65 13.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 110.284 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.412 HD21 ' CE ' ' A' ' 45' ' ' MET . 85.2 mt -51.37 -49.42 61.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.9 mt -58.77 -48.32 81.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.15 -45.63 61.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.509 1.131 . . . . 0.0 110.326 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.463 ' O ' ' N ' ' A' ' 20' ' ' LYS . 4.4 mt -60.92 -66.61 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.466 ' CB ' HD13 ' A' ' 55' ' ' ILE . . . -41.16 -58.94 1.64 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -44.49 -40.36 5.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.2 OUTLIER -67.31 -51.36 53.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.429 HD12 ' CG2' ' A' ' 17' ' ' ILE . 21.3 mt -59.7 -59.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -43.94 -43.36 6.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 110.326 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.7 tppt? -62.9 -64.89 0.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.445 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.7 OUTLIER -38.19 -48.47 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 111.049 179.969 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.536 HG13 ' CD2' ' A' ' 65' ' ' HIS . 69.1 t -61.42 -62.15 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.1 t -42.85 -49.57 5.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.117 . . . . 0.0 110.005 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 28.4 mmt180 -72.3 -28.44 63.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 71.03 75.52 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 -55.83 0.24 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 46.2 p 42.41 85.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 110.401 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -120.41 8.16 10.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -164.22 53.56 0.28 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -85.68 -38.16 18.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 0.0 109.288 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 35' ' ' ASP . 12.3 tp -50.87 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.1 m-20 -39.94 -48.23 2.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 13.8 mt -64.15 -59.07 4.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.3 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 7.7 mt -48.37 -39.83 23.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.422 ' O ' ' N ' ' A' ' 41' ' ' ASN . 43.6 mttt -57.47 -65.92 0.55 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.5 mmtm -41.9 -51.61 4.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 77.6 mt -52.57 -44.82 66.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' ' O ' ' A' ' 38' ' ' LYS . 15.7 t-20 -65.06 -27.39 68.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 1.4 t -110.92 46.27 1.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.989 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.417 ' O ' ' N ' ' A' ' 45' ' ' MET . 2.3 m -141.53 127.39 19.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 108.319 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -65.67 74.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.579 ' SD ' ' CE2' ' A' ' 82' ' ' TRP . 9.8 ttm -73.64 151.23 40.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 3.3 m -130.79 171.58 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.008 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.433 ' CD1' ' HG ' ' A' ' 86' ' ' LEU . 11.4 mm -68.38 -60.69 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 17.5 tm0? -49.36 -45.74 46.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.425 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 56.2 mt -65.57 -45.43 83.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' A' ' 54' ' ' ARG . 0.8 OUTLIER -42.62 -40.69 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.939 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.3 mt-30 -72.33 -65.22 0.81 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 73.1 p -44.36 -40.8 5.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.392 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.416 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 75.3 p -82.85 -34.82 26.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.338 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 50' ' ' LEU . 0.1 OUTLIER 55.11 34.13 21.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.526 HG21 ' CH2' ' A' ' 82' ' ' TRP . 1.4 tp -69.63 -20.51 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.17 -28.4 54.19 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.535 1.147 . . . . 0.0 111.01 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.424 ' CG1' ' O ' ' A' ' 54' ' ' ARG . 14.9 p -89.88 -29.31 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.318 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.41 ' N ' HG13 ' A' ' 57' ' ' VAL . . . -64.82 -60.57 2.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.548 HG22 ' CH2' ' A' ' 82' ' ' TRP . 90.0 t -48.87 -63.19 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.438 ' O ' ' N ' ' A' ' 63' ' ' ARG . 20.8 t-20 -44.42 -55.13 5.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.76 -37.94 0.44 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.491 1.119 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.576 ' O ' ' N ' ' A' ' 66' ' ' CYS . 6.3 t -77.64 -48.05 24.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.438 ' N ' ' O ' ' A' ' 60' ' ' ASN . 0.2 OUTLIER -51.69 -16.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.421 ' N ' ' C ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -93.23 -53.82 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.536 ' CD2' HG13 ' A' ' 25' ' ' VAL . 95.6 m-70 -89.78 19.46 4.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.626 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.576 ' N ' ' O ' ' A' ' 62' ' ' VAL . 26.4 p -72.33 -167.33 0.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 108.283 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 55.7 p -178.36 -37.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.007 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -73.72 -168.25 0.56 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 4.7 mmtt -110.1 -62.73 1.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.312 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -58.15 -31.71 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.274 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 16.0 t -72.56 -23.8 21.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.489 ' CG2' ' SG ' ' A' ' 66' ' ' CYS . 6.9 t -92.72 -50.61 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 3.8 t -44.56 -50.13 9.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.991 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 5.5 mt -60.41 -58.45 8.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.482 ' O ' ' CD1' ' A' ' 79' ' ' ILE . . . -44.82 -35.6 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.459 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 51.7 mttt -69.42 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -47.57 -45.79 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 78.3 mt -58.82 -39.39 81.03 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 109.336 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.482 ' CD1' ' O ' ' A' ' 75' ' ' ALA . 1.2 mp -68.27 -55.97 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.1 tttp -54.45 -63.34 1.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 80' ' ' LYS . 35.6 m-20 -39.37 -59.2 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.579 ' CE2' ' SD ' ' A' ' 45' ' ' MET . 54.4 m0 -58.12 -42.54 85.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 108.019 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -53.44 -21.36 5.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -94.27 -35.0 12.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.285 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 13.8 mt -51.6 -43.09 62.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.433 ' HG ' ' CD1' ' A' ' 47' ' ' ILE . 0.9 OUTLIER -67.29 -44.94 78.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -72.25 85.89 1.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.348 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 17.4 p -85.21 154.23 60.0 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 110.011 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 116.4 4.57 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.518 1.799 . . . . 0.0 111.014 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 14.0 ttm-85 -146.33 156.49 43.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.128 . . . . 0.0 110.302 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 4.5 p -105.1 170.34 7.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.411 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 15.3 t -110.44 153.6 24.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 110.419 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.6 123.24 26.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 168.26 112.11 0.26 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.497 1.123 . . . . 0.0 111.018 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -164.74 141.45 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 0.752 . . . . 0.0 110.31 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.06 155.16 0.98 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -47.69 125.08 8.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.1 t -147.45 159.26 43.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.014 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -64.13 111.65 4.33 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.51 1.131 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 176.58 9.73 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.525 1.802 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 87.9 p -128.5 159.09 36.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.976 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 64.89 146.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.979 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.983 179.964 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -162.98 116.51 1.64 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 0.768 . . . . 0.0 110.018 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -171.35 147.88 2.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.987 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -128.65 -59.0 0.11 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.3 m -57.16 146.59 27.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 0.734 . . . . 0.0 109.993 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.5 m -46.08 167.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.008 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 106.58 81.06 1.38 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.471 1.107 . . . . 0.0 110.993 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -130.71 152.25 50.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.752 . . . . 0.0 110.95 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.89 -62.44 4.02 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.493 1.121 . . . . 0.0 110.969 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.406 ' O ' ' C ' ' A' ' 11' ' ' GLU . 1.0 OUTLIER -59.06 -59.69 5.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 0.786 . . . . 0.0 109.27 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' LEU . 18.7 tt0 -38.12 -36.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.157 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' LEU . 6.0 mt-10 -72.23 -68.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -41.27 -33.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.259 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 44.3 mt -64.12 -50.71 67.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 12' ' ' GLU . 1.7 mt -61.49 -48.48 80.9 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -50.9 -46.52 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ILE . . . . . 0.401 ' O ' ' C ' ' A' ' 18' ' ' ALA . 4.5 mt -59.2 -63.69 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.47 ' CB ' HD11 ' A' ' 55' ' ' ILE . . . -39.87 -60.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.27 -48.22 9.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -58.07 -51.55 69.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 34.6 mt -58.69 -64.55 0.89 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 -38.66 -49.19 1.54 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 ttpt -57.05 -60.14 4.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.332 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.406 ' HE2' ' CD1' ' A' ' 36' ' ' LEU . 0.7 OUTLIER -43.15 -49.67 6.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.985 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.555 HG11 ' CD2' ' A' ' 65' ' ' HIS . 62.0 t -63.98 -49.16 82.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.6 -45.29 63.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.7 mtt85 -86.13 10.92 13.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.74 68.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.19 -62.13 0.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' LYS . 81.4 p 36.77 81.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 110.405 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 tm-20 -110.71 -43.12 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -114.97 51.85 0.69 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.441 1.088 . . . . 0.0 110.977 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -80.87 -37.13 30.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' ASP . 13.6 tp -44.37 -65.52 0.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.347 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -39.58 -51.06 2.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.252 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.406 ' CD1' ' HE2' ' A' ' 24' ' ' MET . 17.3 mt -59.34 -54.26 48.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.407 ' CB ' HD21 ' A' ' 74' ' ' LEU . 6.3 mt -54.3 -43.91 71.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.361 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 21.9 mttt -48.92 -68.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 42' ' ' SER . 0.3 OUTLIER -40.15 -58.23 1.51 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.452 HD11 ' CD1' ' A' ' 55' ' ' ILE . 83.9 mt -45.01 -54.37 6.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' HD23 ' A' ' 78' ' ' LEU . 52.9 t30 -52.04 -34.75 44.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 39' ' ' LYS . 1.7 t -103.01 44.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 110.015 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 53.8 m -138.94 138.04 36.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 108.275 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.42 74.0 3.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.256 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' MET . . . . . 0.579 ' HE1' ' CZ2' ' A' ' 82' ' ' TRP . 59.5 tpp -68.03 153.85 42.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' SER . . . . . 0.42 ' N ' ' HG3' ' A' ' 45' ' ' MET . 9.8 m -139.55 172.34 12.95 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.461 ' CG1' ' HB3' ' A' ' 85' ' ' LEU . 74.6 mt -68.3 -56.0 14.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.311 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -51.86 -44.89 63.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.318 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.405 ' O ' ' OG1' ' A' ' 53' ' ' THR . 70.9 mt -68.46 -44.0 75.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.437 ' CD1' HD22 ' A' ' 85' ' ' LEU . 0.4 OUTLIER -52.02 -23.06 4.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 -89.87 -49.24 6.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 33.9 p -64.04 -47.82 78.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.584 1.177 . . . . 0.0 110.427 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.405 ' OG1' ' O ' ' A' ' 49' ' ' LEU . 69.4 p -77.21 -27.35 53.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.405 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 50.64 33.61 8.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . 0.47 HD11 ' CB ' ' A' ' 18' ' ' ALA . 2.2 tp -68.05 -28.52 41.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -48.89 -48.85 30.0 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.958 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.407 HG12 ' N ' ' A' ' 58' ' ' ALA . 14.5 p -70.61 -28.62 35.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.407 ' N ' HG12 ' A' ' 57' ' ' VAL . . . -66.51 -63.67 1.02 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.569 HG23 ' CH2' ' A' ' 82' ' ' TRP . 55.8 t -47.37 -63.08 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 59' ' ' VAL . 29.2 t-20 -39.72 -57.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -39.05 -51.58 2.69 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . 0.566 ' O ' ' N ' ' A' ' 66' ' ' CYS . 61.1 t -57.46 -47.53 84.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.519 0.776 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.476 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 6.2 mtp180 -56.58 -11.72 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.66 -56.94 2.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.555 ' CD2' HG11 ' A' ' 25' ' ' VAL . 89.9 m-70 -89.86 18.64 5.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.639 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.566 ' N ' ' O ' ' A' ' 62' ' ' VAL . 6.9 p -65.61 173.47 2.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 0.0 108.297 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 66' ' ' CYS . 0.3 OUTLIER 166.4 39.55 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.097 . . . . 0.0 109.96 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.522 ' O ' ' N ' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -137.96 7.87 2.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.41 ' O ' ' HB ' ' A' ' 72' ' ' VAL . 4.6 mtmm 60.67 -78.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.522 ' N ' ' O ' ' A' ' 68' ' ' ASP . 2.3 mp0 -52.26 -29.73 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 12.0 t -73.17 -16.89 17.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . 0.527 ' CG2' ' SG ' ' A' ' 66' ' ' CYS . 6.2 t -91.71 -51.51 11.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -40.74 -53.82 2.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.017 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . 0.432 ' O ' ' C ' ' A' ' 75' ' ' ALA . 1.8 tp -59.45 -63.51 1.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . 0.468 ' CB ' ' HG3' ' A' ' 63' ' ' ARG . . . -38.31 -41.09 0.59 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.476 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 3.9 mttm -65.08 -57.52 8.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . 0.414 HG13 ' ND2' ' A' ' 81' ' ' ASN . 32.2 t -47.96 -41.69 9.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.422 HD23 ' N ' ' A' ' 41' ' ' ASN . 66.1 mt -62.79 -33.47 75.25 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.464 ' CD1' HG13 ' A' ' 59' ' ' VAL . 1.1 mp -74.29 -45.93 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -67.23 -64.56 0.83 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' ASN . . . . . 0.414 ' ND2' HG13 ' A' ' 77' ' ' VAL . 79.2 m-20 -40.81 -55.95 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' TRP . . . . . 0.579 ' CZ2' ' HE1' ' A' ' 45' ' ' MET . 44.9 m0 -57.6 -42.66 83.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 107.98 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -37.09 -56.03 0.92 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.425 ' C ' ' O ' ' A' ' 83' ' ' LYS . 87.5 mtt180 -36.81 -56.83 0.83 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 110.297 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.461 ' HB3' ' CG1' ' A' ' 47' ' ' ILE . 8.6 mp -40.05 -55.14 2.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.344 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . 0.466 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.0 OUTLIER -74.95 -61.36 1.91 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 109.301 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.466 ' C ' ' O ' ' A' ' 86' ' ' LEU . 6.0 p-10 35.25 37.01 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' SER . . . . . 0.435 ' N ' ' O ' ' A' ' 86' ' ' LEU . 1.5 m -74.22 149.55 87.07 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.044 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 160.27 40.5 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.502 1.791 . . . . 0.0 111.033 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -127.0 142.53 51.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 110.323 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 25.5 p -80.88 83.12 6.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.391 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 5.6 m -58.71 -60.71 3.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.404 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.62 152.5 15.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -106.97 -127.54 5.8 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.12 . . . . 0.0 111.004 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -53.44 -60.1 3.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 110.294 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -160.05 -55.81 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.254 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 39.26 83.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.284 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -175.86 155.25 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.991 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -81.02 -179.44 53.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.477 1.111 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.84 34.35 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.463 1.77 . . . . 0.0 111.026 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -132.08 168.06 18.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.012 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 20.7 p -149.56 159.7 44.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.001 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.493 1.12 . . . . 0.0 110.998 179.971 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.498 HD21 ' O ' ' A' ' 44' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.655 ' O ' HD12 ' A' ' 15' ' ' LEU . 24.1 tt0 -37.6 -36.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.147 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.75 -60.15 2.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.651 ' O ' HD12 ' A' ' 17' ' ' ILE . 4.5 pt-20 -52.57 -38.31 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.716 HD21 ' HB3' ' A' ' 43' ' ' CYS . 84.4 mt -59.24 -51.09 71.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.655 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.5 mt -60.58 -51.55 68.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -48.93 -39.78 27.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.651 HD12 ' O ' ' A' ' 13' ' ' GLU . 5.1 mt -65.36 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -39.84 -61.78 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.18 -49.48 3.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.586 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.07 -52.5 65.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.632 HD12 HD11 ' A' ' 55' ' ' ILE . 59.9 mt -60.55 -63.81 1.17 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.7 mm-40 -41.08 -42.92 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.42 -54.93 32.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.316 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -49.19 -51.01 35.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.462 HG23 ' O ' ' A' ' 21' ' ' LEU . 18.4 t -54.99 -48.36 75.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -57.13 -44.72 83.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.952 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 26.9 mmt180 -83.57 2.74 35.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.41 73.53 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.39 -60.7 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 12.2 p 44.24 83.0 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -106.85 -50.02 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -110.62 54.75 0.53 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.452 1.095 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.68 -42.68 27.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.403 ' HB2' HG22 ' A' ' 71' ' ' VAL . 11.4 tp -47.43 -58.36 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -46.55 -47.32 19.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.586 HD21 ' HD3' ' A' ' 20' ' ' LYS . 38.3 mt -63.63 -55.15 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.471 HD22 HD12 ' A' ' 78' ' ' LEU . 9.5 mt -52.04 -51.16 59.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 52.4 mttt -44.13 -65.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 6.7 mmtm -43.22 -56.35 3.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.498 HD21 HG21 ' A' ' 17' ' ' ILE . 92.6 mt -44.95 -54.85 6.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -52.05 -38.18 56.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.64 36.1 1.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.985 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.716 ' HB3' HD21 ' A' ' 14' ' ' LEU . 57.7 m -135.43 114.72 12.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 108.297 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.498 ' O ' HD21 ' A' ' 10' ' ' LEU . 1.7 tt0 -54.69 101.15 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.566 ' HE3' ' CZ2' ' A' ' 82' ' ' TRP . 50.1 tpp -88.19 155.88 19.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 111.054 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.575 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.4 m -144.39 162.46 36.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.02 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.437 ' H ' HD12 ' A' ' 47' ' ' ILE . 3.4 mp -60.9 -56.51 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.819 ' O ' HG23 ' A' ' 52' ' ' THR . 0.6 OUTLIER -52.22 -43.16 64.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.575 HD12 ' HB2' ' A' ' 46' ' ' SER . 22.9 mt -71.14 -37.07 72.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 50' ' ' LEU . 12.9 mt -53.56 -25.44 17.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 54.3 mt-30 -88.79 -44.08 10.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.819 HG23 ' O ' ' A' ' 48' ' ' GLN . 24.6 p -67.45 -57.23 6.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.419 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.548 HG22 ' HG ' ' A' ' 15' ' ' LEU . 60.1 p -68.47 -23.93 64.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.393 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.662 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.3 mmt180 42.47 30.7 0.23 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.651 HG23 ' CH2' ' A' ' 82' ' ' TRP . 6.1 tp -68.06 -26.07 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -49.04 -43.32 31.77 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.483 1.114 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.662 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.9 p -79.16 -28.74 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.597 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -61.62 -57.41 12.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.686 HG21 ' CH2' ' A' ' 82' ' ' TRP . 59.6 t -51.77 -63.74 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.138 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -43.53 -47.52 7.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -48.23 -37.73 18.02 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.597 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -79.38 -53.08 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.566 0.804 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 72.2 ttt-85 -50.28 -20.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttm -95.31 -42.67 8.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 11.5 m80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.618 179.985 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 73' ' ' SER . 10.2 tttt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.51 -46.79 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.338 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.403 HG22 ' HB2' ' A' ' 34' ' ' LEU . 63.0 t -68.96 -28.32 39.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.411 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.5 t -86.02 -39.2 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.573 1.171 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 13.0 t -58.2 -67.56 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.471 1.107 . . . . 0.0 110.002 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.467 ' CD1' ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -45.27 -38.2 5.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.475 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -61.8 -42.58 99.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 73' ' ' SER . 3.2 mtpm? -62.09 -51.2 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 39.6 t -53.04 -43.37 47.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.551 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 57.1 mt -58.55 -36.3 73.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.475 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -72.97 -51.3 27.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.7 OUTLIER -56.7 -62.43 1.74 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 109.331 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -46.64 -51.95 14.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.686 ' CH2' HG21 ' A' ' 59' ' ' VAL . 51.9 m0 -61.83 -30.01 70.55 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -54.95 -33.28 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.606 HD21 ' O ' ' A' ' 44' ' ' GLN . 12.4 tp . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.447 ' CG ' HD22 ' A' ' 49' ' ' LEU . 79.2 tt0 -42.21 -71.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 110.264 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.721 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -39.08 -40.99 0.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -70.26 -54.02 14.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.43 HD22 ' CE ' ' A' ' 45' ' ' MET . 58.6 mt -46.65 -39.41 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.721 HD12 ' HA ' ' A' ' 12' ' ' GLU . 2.4 mt -58.96 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.9 mtp85 -39.63 -38.55 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.477 ' HA ' HD22 ' A' ' 36' ' ' LEU . 6.3 mt -64.98 -64.75 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.438 ' HB2' ' CD1' ' A' ' 55' ' ' ILE . . . -47.64 -63.67 0.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 109.335 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -31.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -76.76 -54.03 7.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.325 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.489 ' O ' HG23 ' A' ' 25' ' ' VAL . 15.2 mt -56.56 -41.62 77.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.152 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -53.89 -59.87 4.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 20' ' ' LYS . 4.1 ptpt -55.84 -42.82 76.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.429 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 1.0 OUTLIER -57.06 -30.85 64.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.489 HG23 ' O ' ' A' ' 21' ' ' LEU . 56.1 t -81.61 -67.78 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 72.6 m -42.63 -52.02 5.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.97 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.7 mtp85 -66.07 -29.42 69.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 77.33 74.48 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.428 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.1 OUTLIER -141.85 -66.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 29' ' ' LYS . 43.1 p 36.54 52.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -83.56 -34.85 25.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 110.295 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -125.81 60.66 0.63 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.54 -34.13 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.764 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.577 ' HB2' HG22 ' A' ' 71' ' ' VAL . 13.6 tp -44.04 -67.22 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -40.04 -50.72 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 17' ' ' ILE . 25.0 mt -59.16 -48.3 82.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.486 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.0 mt -60.3 -40.67 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.368 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -52.1 -68.26 0.18 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -40.32 -45.57 2.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.544 HD11 HD11 ' A' ' 55' ' ' ILE . 95.1 mt -59.68 -52.2 66.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 28.0 t30 -58.35 -26.86 63.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.84 45.23 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.428 ' HB3' HD11 ' A' ' 10' ' ' LEU . 1.3 m -139.31 134.46 32.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 108.314 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.606 ' O ' HD21 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.29 73.19 0.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.811 ' CE ' HG21 ' A' ' 55' ' ' ILE . 60.3 tpp -65.89 153.13 42.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 111.008 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.424 ' N ' ' HG3' ' A' ' 45' ' ' MET . 0.3 OUTLIER -135.22 149.79 49.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.029 179.953 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.404 HD13 ' HA ' ' A' ' 47' ' ' ILE . 11.6 mm -53.74 -49.23 58.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.534 ' O ' HG23 ' A' ' 52' ' ' THR . 35.2 tt0 -53.53 -51.26 63.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.295 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.447 HD22 ' CG ' ' A' ' 11' ' ' GLU . 76.8 mt -61.69 -47.88 83.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.559 HD21 ' CD2' ' A' ' 82' ' ' TRP . 3.4 mt -43.39 -27.8 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 109.255 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.4 mt-30 -85.74 -53.26 5.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.297 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.534 HG23 ' O ' ' A' ' 48' ' ' GLN . 30.5 p -62.15 -58.36 8.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 60.1 p -65.61 -25.75 67.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.367 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.515 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.5 OUTLIER 50.28 33.03 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.303 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.811 HG21 ' CE ' ' A' ' 45' ' ' MET . 7.6 tp -67.86 -24.8 31.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.89 -49.19 72.92 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.515 HG12 ' O ' ' A' ' 54' ' ' ARG . 6.2 p -70.78 -36.05 63.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 0.784 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.762 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -55.76 -59.02 5.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.268 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.642 HG21 ' CH2' ' A' ' 82' ' ' TRP . 65.7 t -47.85 -66.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 t-20 -44.62 -49.61 10.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.7 -28.28 5.12 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.44 1.088 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.5 t -88.61 -56.64 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.527 0.781 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.2 ttt-85 -49.28 -22.09 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -52.62 6.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 46.6 m80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.628 179.965 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 73' ' ' SER . 13.8 mttp . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.14 -41.35 97.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.577 HG22 ' HB2' ' A' ' 34' ' ' LEU . 3.5 t -66.41 -31.07 51.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.451 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.6 t -85.47 -28.12 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.356 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.1 OUTLIER -66.04 -58.89 4.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.958 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.505 HD22 ' CD1' ' A' ' 34' ' ' LEU . 0.9 OUTLIER -51.4 -46.2 62.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.658 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -53.08 -39.16 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.451 ' HD2' HG12 ' A' ' 72' ' ' VAL . 1.8 mtpm? -66.63 -56.88 8.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 40.6 t -48.26 -40.92 10.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.482 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 77.4 mt -60.67 -34.7 74.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.658 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -74.86 -45.46 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.475 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 8.6 tttt -65.28 -64.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -41.94 -54.58 3.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.642 ' CH2' HG21 ' A' ' 59' ' ' VAL . 41.3 m0 -58.23 -41.71 84.71 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.01 -59.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.546 ' CD2' HD12 ' A' ' 14' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.645 ' OE2' HD23 ' A' ' 49' ' ' LEU . 5.6 tt0 -38.86 -63.42 0.53 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 110.283 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -48.65 -36.26 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 tt0 -74.2 -56.11 5.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.576 HD22 ' CE ' ' A' ' 45' ' ' MET . 77.7 mt -47.86 -44.1 28.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.459 ' HG ' HG22 ' A' ' 53' ' ' THR . 3.6 mt -63.99 -49.03 74.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.33 -43.67 53.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.43 HG22 HD11 ' A' ' 55' ' ' ILE . 5.1 mt -62.3 -64.53 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.39 -62.04 0.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt -43.15 -47.86 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.545 ' HE3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -58.97 -53.73 55.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.515 ' O ' HG23 ' A' ' 25' ' ' VAL . 79.0 mt -58.52 -62.93 1.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -39.32 -47.29 1.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttmt -61.33 -57.56 11.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.418 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -45.44 -49.15 13.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.515 HG23 ' O ' ' A' ' 21' ' ' LEU . 24.7 t -56.07 -52.77 46.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.92 -44.49 74.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.042 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.5 mtp-105 -79.98 3.4 20.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.312 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.01 64.41 0.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.4 -59.62 0.96 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.84 77.14 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.357 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -101.05 -54.18 2.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.926 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -101.06 52.73 0.89 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -48.12 17.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 34' ' ' LEU . 8.3 tp -42.01 -65.72 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -41.25 -49.38 3.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.545 HD11 ' HE3' ' A' ' 20' ' ' LYS . 42.6 mt -61.41 -54.07 48.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.7 mt -52.76 -46.02 67.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.43 ' O ' ' N ' ' A' ' 41' ' ' ASN . 64.4 mttt -49.26 -68.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt -40.2 -49.17 2.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.715 HD11 HD11 ' A' ' 55' ' ' ILE . 90.0 mt -57.61 -48.28 79.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ASN . . . . . 0.435 ' N ' HD21 ' A' ' 78' ' ' LEU . 11.9 t30 -62.44 -28.35 69.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -108.59 41.15 1.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -135.85 138.27 42.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -74.99 72.71 2.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.675 ' CE ' HG21 ' A' ' 55' ' ' ILE . 49.2 tpp -65.72 154.17 39.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.966 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.963 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.2 m -139.76 171.05 14.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.968 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 49.2 mt -67.49 -59.91 3.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 15.1 tt0 -48.71 -51.94 26.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.963 HD12 ' HB2' ' A' ' 46' ' ' SER . 8.8 mt -60.56 -50.51 73.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.541 HD12 ' O ' ' A' ' 46' ' ' SER . 0.5 OUTLIER -40.8 -32.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 89.2 mt-30 -79.07 -60.62 2.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.335 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.1 p -53.02 -49.34 66.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.461 ' H ' ' HG1' ' A' ' 53' ' ' THR . 64.8 p -73.62 -28.17 61.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.423 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.586 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.24 32.03 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.715 HD11 HD11 ' A' ' 40' ' ' LEU . 4.6 tp -69.35 -23.72 26.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.254 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -53.12 -46.55 62.04 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.586 HG12 ' O ' ' A' ' 54' ' ' ARG . 13.6 p -76.37 -28.96 18.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.515 0.774 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.792 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -61.04 -55.8 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.696 HG21 ' CH2' ' A' ' 82' ' ' TRP . 75.9 t -56.42 -64.28 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 24.9 t-20 -43.33 -50.44 6.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.46 -33.7 8.64 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -81.84 -55.25 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.776 . . . . 0.0 109.283 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.431 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 54.5 ttt-85 -49.92 -20.59 0.94 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.402 ' N ' ' C ' ' A' ' 62' ' ' VAL . 3.8 tttt -97.64 -40.44 8.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 4.4 m80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.573 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -62.44 -52.35 63.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.31 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 78.3 t -58.89 -30.79 43.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.83 -26.87 7.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' LYS . 1.4 t -67.85 -63.3 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.007 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.416 ' HA ' HD12 ' A' ' 74' ' ' LEU . 1.0 OUTLIER -47.88 -48.5 31.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.428 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -47.25 -45.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.431 ' CG ' ' HD2' ' A' ' 63' ' ' ARG . 4.9 mtpm? -66.92 -52.08 47.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 74.6 t -41.92 -42.53 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.435 HD21 ' N ' ' A' ' 41' ' ' ASN . 78.1 mt -62.39 -54.44 40.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.428 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.6 mp -53.98 -42.35 53.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.339 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -58.22 -59.22 5.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 31.6 m-80 -59.02 -41.76 88.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.696 ' CH2' HG21 ' A' ' 59' ' ' VAL . 53.8 m0 -69.73 -13.93 62.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.486 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.3 OUTLIER -66.53 -55.56 14.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.261 -179.959 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.995 HD21 ' O ' ' A' ' 43' ' ' CYS . 12.9 tp . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.662 ' O ' HD12 ' A' ' 15' ' ' LEU . 23.7 tt0 -38.09 -36.74 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.316 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -64.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.747 ' CD ' HD12 ' A' ' 10' ' ' LEU . 3.6 pt-20 -46.23 -33.67 3.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.432 HD22 ' CE ' ' A' ' 45' ' ' MET . 46.3 mt -68.71 -55.92 9.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.132 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.662 HD12 ' O ' ' A' ' 11' ' ' GLU . 5.3 mt -53.07 -42.18 65.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -57.74 -42.77 84.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.696 HG23 ' HB3' ' A' ' 36' ' ' LEU . 5.7 mt -65.84 -63.25 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.415 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -40.05 -60.44 1.04 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -43.07 11.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' ILE . 1.7 mtpt -63.32 -51.04 67.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.567 HD21 ' HB2' ' A' ' 36' ' ' LEU . 82.0 mt -59.98 -62.09 2.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -44.59 -39.65 5.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -65.11 -61.41 2.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -43.04 -53.85 4.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.035 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 57.9 t -53.36 -61.62 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 3.3 m -42.45 -56.84 2.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.1 mtm180 -64.49 -26.67 68.53 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.35 64.88 0.21 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.4 ' C ' ' OG1' ' A' ' 30' ' ' THR . 0.0 OUTLIER -134.19 -59.75 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.4 ' OG1' ' C ' ' A' ' 29' ' ' LYS . 17.2 p 45.84 93.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.407 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.61 -46.94 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 110.263 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -120.14 54.3 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.507 1.129 . . . . 0.0 110.984 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -83.06 -35.45 25.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 0.776 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 18.4 tp -51.26 -51.55 53.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -52.7 -52.23 56.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.696 ' HB3' HG23 ' A' ' 17' ' ' ILE . 16.4 mt -57.85 -47.68 81.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.412 ' O ' HD11 ' A' ' 78' ' ' LEU . 17.5 mt -60.29 -41.12 92.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.512 ' O ' ' CB ' ' A' ' 41' ' ' ASN . 15.5 mttt -53.97 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.6 mmtm -47.55 -52.17 18.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.329 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.643 HD11 HD11 ' A' ' 55' ' ' ILE . 87.5 mt -49.98 -29.35 8.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.266 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ASN . . . . . 0.512 ' CB ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t-20 -63.38 -56.59 15.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -105.9 58.59 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.995 ' O ' HD21 ' A' ' 10' ' ' LEU . 21.1 p -119.0 -1.19 11.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 108.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.501 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 1.8 tt0 54.82 34.55 22.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.271 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.469 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 49.5 tpp -40.69 155.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.596 ' O ' HD12 ' A' ' 50' ' ' LEU . 21.4 m -132.15 171.81 13.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.0 mt -71.01 -50.55 41.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.48 ' O ' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -54.28 -51.6 64.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.331 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 51' ' ' GLN . 22.4 mt -61.45 -45.88 92.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.596 HD12 ' O ' ' A' ' 46' ' ' SER . 3.7 mt -47.07 -25.63 0.88 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.405 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.1 mt-30 -86.32 -48.67 8.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.48 HG23 ' O ' ' A' ' 48' ' ' GLN . 40.2 p -66.45 -57.99 6.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 110.407 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 63.6 p -63.76 -32.94 74.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.397 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.823 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.6 mmt180 55.2 33.59 20.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.643 HD11 HD11 ' A' ' 40' ' ' LEU . 2.9 tp -67.43 -23.83 30.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -50.27 -42.29 41.19 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.823 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.2 p -74.8 -33.03 29.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -59.75 -69.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.71 HG21 ' CH2' ' A' ' 82' ' ' TRP . 44.3 t -43.89 -63.86 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.7 t-20 -41.08 -49.57 3.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 61' ' ' GLY . . . . . 0.489 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.79 -39.57 6.25 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.481 1.113 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' VAL . 11.7 t -78.06 -40.54 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -67.2 -15.06 63.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.333 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -106.39 -50.42 3.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.489 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.3 m-70 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.092 . . . . 0.0 109.573 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -74.84 -45.31 44.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.274 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 61.9 t -72.26 -26.85 25.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.58 ' O ' ' HB3' ' A' ' 75' ' ' ALA . 2.2 t -85.79 -53.02 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 15.4 t -38.21 -66.82 0.23 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.985 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.486 HD23 ' HA ' ' A' ' 74' ' ' LEU . 2.5 mt -50.94 -47.32 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 72' ' ' VAL . . . -46.42 -47.54 18.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 5.3 mtmp? -62.46 -52.64 62.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.5 t -51.98 -42.63 34.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.118 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.412 HD11 ' O ' ' A' ' 37' ' ' LEU . 66.8 mt -59.62 -34.65 73.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.53 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -74.08 -49.78 31.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 83' ' ' LYS . 3.1 tttt -58.07 -63.58 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -41.92 -48.93 4.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.71 ' CH2' HG21 ' A' ' 59' ' ' VAL . 49.9 m0 -65.19 -42.8 93.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 107.985 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -52.15 -21.56 3.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.6 ttt180 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 110.314 179.971 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.502 HD11 ' HB3' ' A' ' 43' ' ' CYS . 9.5 tp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.498 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 17.6 tt0 -47.54 -57.69 5.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.1 mp0 -55.23 -29.2 57.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.49 -44.9 23.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 110.332 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.553 HD22 ' HE1' ' A' ' 45' ' ' MET . 87.8 mt -57.39 -52.76 64.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.459 ' HG ' HG22 ' A' ' 53' ' ' THR . 1.3 mt -55.05 -44.96 75.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.75 -45.48 74.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.546 HG22 HD11 ' A' ' 55' ' ' ILE . 5.0 mt -62.41 -63.6 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.551 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -40.86 -63.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -40.67 -47.11 2.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.0 mttp -59.79 -55.44 34.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.596 ' O ' HG23 ' A' ' 25' ' ' VAL . 58.8 mt -55.55 -61.56 2.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -43.24 -49.38 6.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -55.37 -62.38 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -45.16 -62.02 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.7 HG13 ' CG ' ' A' ' 65' ' ' HIS . 18.3 t -46.79 -48.09 7.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.283 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.93 -53.28 34.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.004 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' LYS . 9.1 mmt180 -85.55 12.56 8.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' ARG . 2.3 ttpt 40.42 65.39 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -162.01 84.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.499 HG21 HG13 ' A' ' 62' ' ' VAL . 21.7 p -84.93 -77.6 0.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 40.65 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.42 ' N ' ' C ' ' A' ' 30' ' ' THR . . . 177.3 37.18 0.06 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.67 -26.5 16.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 38' ' ' LYS . 12.8 tp -54.92 -52.95 61.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.53 -46.37 66.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.476 ' HB2' HD21 ' A' ' 21' ' ' LEU . 22.6 mt -64.73 -48.63 73.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 8.1 mt -60.73 -30.49 70.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 34' ' ' LEU . 35.5 mttt -64.04 -64.92 0.76 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.2 mmtt -43.59 -47.94 7.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.705 HD11 HD11 ' A' ' 55' ' ' ILE . 90.1 mt -55.95 -50.78 69.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 17.2 t30 -58.85 -23.21 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -114.5 38.47 3.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 110.009 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.502 ' HB3' HD11 ' A' ' 10' ' ' LEU . 4.2 m -135.4 132.13 37.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 108.256 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.29 74.44 0.35 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.74 ' CE ' HG21 ' A' ' 55' ' ' ILE . 58.5 tpp -65.57 152.24 44.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.422 ' OG ' HD12 ' A' ' 49' ' ' LEU . 2.4 p -134.06 162.5 31.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 54.0 mt -63.74 -45.19 97.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.633 ' O ' HG23 ' A' ' 52' ' ' THR . 35.0 tt0 -60.81 -45.72 93.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.498 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 95.5 mt -70.17 -37.21 75.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.577 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.6 OUTLIER -54.46 -27.17 35.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.152 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -87.43 -63.86 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.564 1.165 . . . . 0.0 110.253 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 48' ' ' GLN . 67.4 p -44.98 -57.31 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.459 HG22 ' HG ' ' A' ' 15' ' ' LEU . 19.4 p -69.41 -36.3 76.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.8 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 62.13 35.39 15.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.74 HG21 ' CE ' ' A' ' 45' ' ' MET . 1.6 tp -68.09 -14.3 18.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -63.97 -29.23 74.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.8 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.7 p -91.36 -27.86 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 0.776 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.669 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -65.09 -58.55 5.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.623 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.4 t -51.66 -67.59 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 59' ' ' VAL . 20.8 t-20 -39.89 -57.55 1.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.62 -45.83 1.49 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.669 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.5 t -67.16 -50.99 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.566 0.804 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.519 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.0 OUTLIER -46.47 -21.57 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 62' ' ' VAL . 1.1 tttt -101.4 -39.76 7.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.7 ' CG ' HG13 ' A' ' 25' ' ' VAL . 5.9 m80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.623 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -67.43 -53.65 27.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.294 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 10.0 t -58.07 -28.48 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.153 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.474 HG22 ' HA ' ' A' ' 63' ' ' ARG . 2.3 t -83.69 -51.57 14.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 8.6 t -39.84 -63.81 0.55 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.975 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.463 HD12 ' HA ' ' A' ' 74' ' ' LEU . 2.3 tp -50.29 -51.18 47.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.53 ' O ' HD12 ' A' ' 79' ' ' ILE . . . -47.45 -44.35 24.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -60.24 -53.79 53.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 41.0 t -50.45 -39.67 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.543 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 75.8 mt -69.63 -26.73 64.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.53 HD12 ' O ' ' A' ' 75' ' ' ALA . 0.8 OUTLIER -81.86 -31.43 10.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.473 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.3 tttm -82.87 -66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -40.49 -42.01 1.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.702 ' CH2' HG23 ' A' ' 55' ' ' ILE . 41.6 m0 -69.19 -48.55 61.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.31 -58.33 1.54 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 1.8 mtp85 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 110.355 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 6.6 tp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.706 ' HB2' HD22 ' A' ' 49' ' ' LEU . 43.3 tt0 -38.3 -68.36 0.16 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.737 ' HA ' HD12 ' A' ' 15' ' ' LEU . 6.2 pt-20 -37.43 -46.33 0.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.12 -52.38 28.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.323 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.592 HD22 ' CE ' ' A' ' 45' ' ' MET . 62.7 mt -41.4 -42.93 2.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.737 HD12 ' HA ' ' A' ' 12' ' ' GLU . 1.4 mt -57.83 -63.8 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.19 -41.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.425 ' HA ' HD22 ' A' ' 36' ' ' LEU . 7.2 mt -61.79 -59.6 4.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -47.16 -62.61 1.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -45.59 -44.02 12.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -61.23 -39.72 91.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.275 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 24' ' ' MET . 89.7 mt -74.17 -62.87 1.36 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.271 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.0 mm-40 -40.95 -40.98 1.52 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 ttpt -56.69 -47.32 80.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.722 ' CB ' HG22 ' A' ' 30' ' ' THR . 34.2 mtt -57.16 -53.54 56.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 21.4 t -56.91 -48.19 81.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 13.2 m -55.74 -50.08 71.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.959 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 29.5 mmt180 -86.04 11.31 11.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.363 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 24' ' ' MET . 1.5 tmtt? 41.31 68.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.145 . . . . 0.0 109.288 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -173.5 96.17 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.747 HG21 HG13 ' A' ' 62' ' ' VAL . 61.3 p -109.67 98.63 7.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.423 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.39 -73.72 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -84.28 52.14 4.67 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.29 -38.25 17.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 0.736 . . . . 0.0 109.297 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.425 HD12 ' HA ' ' A' ' 34' ' ' LEU . 12.3 tp -49.36 -64.99 0.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -40.62 -50.27 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.449 ' HB2' HD21 ' A' ' 21' ' ' LEU . 34.4 mt -58.87 -51.56 69.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.12 . . . . 0.0 109.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.502 HD22 ' HA ' ' A' ' 75' ' ' ALA . 17.0 mt -57.08 -40.78 77.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 71.8 mttt -52.75 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.4 mptt -43.53 -58.18 2.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.61 HD11 HD11 ' A' ' 55' ' ' ILE . 61.5 mt -42.82 -43.87 4.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ASN . . . . . 0.431 ' N ' HD21 ' A' ' 78' ' ' LEU . 41.5 t30 -63.59 -51.22 66.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -88.49 47.58 1.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 109.977 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -139.3 143.83 38.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.288 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.0 70.96 6.68 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.599 ' CE ' HG21 ' A' ' 55' ' ' ILE . 52.0 tpp -70.49 150.93 45.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.617 ' OG ' HD12 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -137.27 172.17 13.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.155 . . . . 0.0 109.984 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.467 HD13 ' HA ' ' A' ' 47' ' ' ILE . 9.9 mm -69.18 -56.8 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.56 1.162 . . . . 0.0 109.351 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -50.25 -52.69 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.706 HD22 ' HB2' ' A' ' 11' ' ' GLU . 92.2 mt -61.79 -46.82 87.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.255 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 54' ' ' ARG . 6.5 mt -42.33 -40.69 2.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -69.32 -65.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 64.3 p -46.54 -47.57 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 110.383 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.437 ' H ' ' HG1' ' A' ' 53' ' ' THR . 77.2 p -74.3 -33.86 63.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.447 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.469 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.5 mtt180 57.15 33.7 23.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.666 HG23 ' CH2' ' A' ' 82' ' ' TRP . 5.2 tp -73.33 -25.53 21.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.31 -38.37 68.31 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.469 HG12 ' O ' ' A' ' 54' ' ' ARG . 6.8 p -84.7 -29.69 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.84 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.01 -59.61 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.335 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.521 HG23 HG13 ' A' ' 55' ' ' ILE . 93.7 t -52.13 -63.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -46.91 -44.46 19.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -54.35 -27.88 41.72 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.84 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -86.8 -51.46 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 0.755 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.435 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 64.9 ttt-85 -55.95 -17.4 6.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.0 -29.37 18.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 46.7 m80 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.559 -179.975 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 2.5 ptmt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 11.9 mp0 -92.68 -44.74 8.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 25.1 t -69.69 -24.85 27.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.499 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.56 -40.24 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 109.256 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -50.98 -65.73 0.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.982 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.488 HD23 ' HA ' ' A' ' 74' ' ' LEU . 5.2 mt -49.13 -48.7 44.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 0.0 109.356 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.502 ' HA ' HD22 ' A' ' 37' ' ' LEU . . . -45.02 -44.87 10.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.499 ' HD2' HG12 ' A' ' 72' ' ' VAL . 2.8 mtpm? -67.92 -52.18 39.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.417 ' C ' ' O ' ' A' ' 76' ' ' LYS . 76.5 t -39.31 -46.07 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.431 HD21 ' N ' ' A' ' 41' ' ' ASN . 87.7 mt -61.11 -54.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.247 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.465 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.6 mp -53.75 -43.3 55.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.3 OUTLIER -55.06 -60.91 2.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -59.89 -39.56 85.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.666 ' CH2' HG23 ' A' ' 55' ' ' ILE . 50.7 m0 -71.71 -9.22 57.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 107.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -73.55 -49.79 24.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.273 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.411 HD11 ' HB3' ' A' ' 43' ' ' CYS . 3.6 tp . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.564 ' HG2' HD11 ' A' ' 15' ' ' LEU . 11.0 tt0 -47.93 -65.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 13.9 mt-10 -47.77 -32.76 6.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 1.5 tp10 -74.23 -42.09 60.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.562 HD22 ' CE ' ' A' ' 45' ' ' MET . 90.0 mt -65.14 -49.84 68.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.564 HD11 ' HG2' ' A' ' 11' ' ' GLU . 2.6 mt -56.53 -43.07 79.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.27 -43.02 78.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 0.0 110.282 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.798 HG22 HD11 ' A' ' 55' ' ' ILE . 4.0 mt -60.52 -66.95 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 1.078 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -42.76 -60.47 1.56 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -43.26 -37.01 2.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.9 OUTLIER -69.95 -52.88 20.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.516 ' HG ' HD13 ' A' ' 36' ' ' LEU . 9.6 mt -59.47 -57.13 14.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -40.38 -36.93 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.59 -56.36 5.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.596 ' HB3' HG22 ' A' ' 30' ' ' THR . 0.4 OUTLIER -48.3 -42.65 31.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 110.994 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 78.3 t -63.38 -60.39 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 23.3 t -43.63 -49.52 7.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.006 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.65 -29.25 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 72.62 74.89 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.423 ' O ' ' C ' ' A' ' 30' ' ' THR . 4.6 mmtt -154.43 -56.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.606 HG21 HG13 ' A' ' 62' ' ' VAL . 76.5 p 37.03 90.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.366 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.4 mt-10 -111.24 -36.29 5.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -107.25 45.0 1.36 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.513 1.133 . . . . 0.0 111.021 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ALA . . . . . 0.534 ' HB3' HG13 ' A' ' 71' ' ' VAL . . . -75.1 -48.96 21.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.689 HD22 ' HE2' ' A' ' 38' ' ' LYS . 3.5 mt -40.49 -71.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.455 ' C ' ' O ' ' A' ' 34' ' ' LEU . 2.3 t0 -35.82 -49.13 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.516 HD13 ' HG ' ' A' ' 21' ' ' LEU . 61.5 mt -63.04 -54.92 30.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.258 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.44 ' CD1' ' O ' ' A' ' 71' ' ' VAL . 24.5 mt -54.27 -53.39 54.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.137 . . . . 0.0 109.28 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.689 ' HE2' HD22 ' A' ' 34' ' ' LEU . 4.4 mttm -45.31 -55.26 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -51.32 -53.5 35.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.501 HD11 HD11 ' A' ' 55' ' ' ILE . 78.4 mt -53.04 -47.9 68.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 10.6 t30 -62.25 -25.13 67.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.54 41.35 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.038 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.411 ' HB3' HD11 ' A' ' 10' ' ' LEU . 1.3 m -137.75 137.99 38.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 108.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -72.19 75.08 0.97 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.562 ' CE ' HD22 ' A' ' 14' ' ' LEU . 60.6 tpp -72.75 154.35 40.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.427 ' N ' ' HG3' ' A' ' 45' ' ' MET . 3.3 m -140.97 160.93 39.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.011 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 46.7 mt -56.84 -60.95 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -49.9 -54.25 20.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.51 HD21 ' OE1' ' A' ' 11' ' ' GLU . 34.5 mt -56.7 -49.83 73.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.614 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.3 OUTLIER -40.97 -43.31 2.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 23.8 mt-30 -68.65 -65.65 0.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.256 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 52' ' ' THR . 61.8 p -45.47 -42.54 10.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 67.4 p -78.67 -32.1 46.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.409 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.546 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 55.65 30.51 15.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 1.078 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.6 tp -71.65 -23.63 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.88 -43.61 81.65 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.546 HG12 ' O ' ' A' ' 54' ' ' ARG . 3.0 p -74.38 -35.38 39.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 0.761 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.849 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -58.33 -60.74 3.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.712 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.6 t -47.46 -64.38 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -48.19 -46.94 35.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.19 -30.52 24.53 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.849 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -85.8 -52.84 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.5 ttt-85 -53.72 -19.26 3.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.65 -24.11 21.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 40.8 m80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.568 -179.953 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -71.19 -49.74 40.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.337 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.534 HG13 ' HB3' ' A' ' 33' ' ' ALA . 14.1 t -59.29 -27.04 35.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.421 ' CG1' ' HE3' ' A' ' 76' ' ' LYS . 2.9 t -88.91 -40.88 13.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -51.55 -52.23 48.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.996 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.478 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.4 tp -59.64 -57.4 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.702 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -41.81 -38.0 1.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.421 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 27.2 mttm -68.22 -56.72 7.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 26.3 t -49.0 -42.69 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.7 mt -57.98 -39.28 77.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.702 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.5 mp -68.35 -46.35 80.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.0 OUTLIER -65.5 -66.84 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.3 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -40.42 -35.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 109.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.712 ' CH2' HG21 ' A' ' 59' ' ' VAL . 45.1 m0 -77.82 -50.11 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.5 OUTLIER -41.9 -55.94 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 63.4 mtt-85 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.996 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.719 ' CD2' HD13 ' A' ' 49' ' ' LEU . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.614 ' OE1' HD23 ' A' ' 49' ' ' LEU . 29.8 tt0 -38.48 -61.16 0.72 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.264 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.762 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -46.4 -57.41 4.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.8 -47.46 80.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.422 ' CD2' ' CD2' ' A' ' 40' ' ' LEU . 53.8 mt -50.81 -49.54 58.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.762 HD12 ' HA ' ' A' ' 12' ' ' GLU . 2.8 mt -52.2 -63.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LEU . 7.1 mtp180 -38.15 -48.36 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 9.5 mt -61.54 -55.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.3 -48.17 62.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.343 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.99 -39.6 90.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 mtpp -67.56 -43.57 80.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.46 ' O ' HG23 ' A' ' 25' ' ' VAL . 94.4 mt -66.51 -64.02 0.95 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -40.58 -46.11 2.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -54.04 -65.55 0.55 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -39.53 -56.95 1.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 110.951 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.46 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.7 t -45.2 -52.33 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 17.6 t -47.64 -55.81 8.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.002 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.84 -23.89 65.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.256 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.6 OUTLIER 67.78 68.91 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.79 -52.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 36.4 p 38.41 84.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.343 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.49 -49.65 3.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -98.9 41.68 2.17 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.492 1.12 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -75.93 -43.67 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 0.751 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.688 HD22 ' HE3' ' A' ' 38' ' ' LYS . 1.3 mt -43.09 -71.51 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.43 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.0 t70 -36.92 -47.4 0.7 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.431 ' HB2' HD21 ' A' ' 21' ' ' LEU . 51.5 mt -63.23 -51.94 64.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' A' ' 34' ' ' LEU . 12.5 mt -56.8 -51.04 70.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.688 ' HE3' HD22 ' A' ' 34' ' ' LEU . 15.8 mttt -45.59 -55.0 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.81 -41.39 57.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.485 HD11 HD11 ' A' ' 55' ' ' ILE . 87.3 mt -68.62 -46.23 69.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ASN . . . . . 0.43 ' N ' HD21 ' A' ' 78' ' ' LEU . 20.8 t30 -53.07 -21.07 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -123.87 44.37 2.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.049 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 13.0 p -122.12 150.52 42.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 108.316 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -84.08 49.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.753 ' HE1' HG21 ' A' ' 55' ' ' ILE . 38.4 tpp -48.9 157.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.889 ' HB2' HD12 ' A' ' 49' ' ' LEU . 8.9 m -151.77 163.91 38.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.9 mt -59.89 -55.87 21.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.449 ' O ' HG23 ' A' ' 52' ' ' THR . 0.2 OUTLIER -52.57 -53.85 40.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.889 HD12 ' HB2' ' A' ' 46' ' ' SER . 6.5 mt -60.42 -49.06 79.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.309 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.471 HD21 ' CD2' ' A' ' 82' ' ' TRP . 1.0 OUTLIER -42.41 -29.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -83.51 -59.06 2.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.449 HG23 ' O ' ' A' ' 48' ' ' GLN . 46.0 p -53.53 -49.97 66.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.406 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 72.8 p -73.37 -34.07 65.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.593 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.6 OUTLIER 58.24 35.0 24.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.345 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.753 HG21 ' HE1' ' A' ' 45' ' ' MET . 5.4 tp -72.04 -27.21 26.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -51.02 -41.44 45.67 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.504 1.128 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.593 HG12 ' O ' ' A' ' 54' ' ' ARG . 8.6 p -80.93 -31.28 12.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.767 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -59.57 -53.68 55.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.657 HG21 ' CH2' ' A' ' 82' ' ' TRP . 58.9 t -57.03 -64.43 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 t-20 -43.27 -51.89 6.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -44.04 -37.96 4.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.499 1.125 . . . . 0.0 110.961 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.767 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -80.68 -54.63 10.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 0.77 . . . . 0.0 109.34 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.426 ' NH2' ' HE2' ' A' ' 76' ' ' LYS . 68.6 ttt180 -49.35 -21.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.7 tttt -95.61 -40.8 9.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 4.4 m80 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.97 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.408 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -74.36 -46.44 40.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.262 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.661 HG22 ' HG ' ' A' ' 34' ' ' LEU . 53.8 t -68.18 -26.67 34.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.405 ' CG1' ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.91 -46.49 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 30.0 t -48.61 -63.02 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.952 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.48 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.1 tp -49.29 -51.45 33.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.657 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -51.66 -39.61 58.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.306 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.426 ' HE2' ' NH2' ' A' ' 63' ' ' ARG . 6.1 mtpm? -67.09 -52.98 35.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 22.8 t -52.22 -43.43 39.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.546 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.2 mt -55.71 -34.98 65.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.657 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.5 mp -72.84 -50.75 30.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.0 tttp -59.63 -62.7 1.68 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -44.44 -49.64 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.657 ' CH2' HG21 ' A' ' 59' ' ' VAL . 49.4 m0 -63.68 -37.66 88.19 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -48.35 -58.74 4.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 84' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 83' ' ' LYS . 9.7 mtp180 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.828 HD11 ' HB3' ' A' ' 43' ' ' CYS . 9.7 tp . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.827 ' OE2' HD23 ' A' ' 49' ' ' LEU . 1.9 tt0 -39.4 -64.34 0.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -45.83 -35.44 4.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.1 tt0 -76.63 -45.76 28.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 110.276 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.481 ' CD2' HD23 ' A' ' 40' ' ' LEU . 58.0 mt -57.21 -50.41 72.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.607 HD11 ' HG2' ' A' ' 11' ' ' GLU . 1.2 mt -57.55 -39.58 76.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.58 -37.39 81.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.407 ' O ' ' N ' ' A' ' 20' ' ' LYS . 8.9 mt -67.69 -57.12 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.247 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.476 ' HB2' HD13 ' A' ' 55' ' ' ILE . . . -47.78 -46.69 30.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -30.35 70.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.8 OUTLIER -77.14 -22.76 52.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.479 HD21 ' HB2' ' A' ' 36' ' ' LEU . 98.2 mt -92.82 -62.17 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 0.412 ' C ' ' O ' ' A' ' 21' ' ' LEU . 6.1 mm-40 -37.35 -45.42 0.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.299 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.43 ' CG ' ' N ' ' A' ' 24' ' ' MET . 0.4 OUTLIER -54.48 -54.75 36.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -48.26 -50.66 28.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.983 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 16.8 t -55.59 -46.17 79.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.58 78.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.993 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 76.6 mtt-85 -77.16 0.53 21.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.308 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 40.54 65.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.113 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.9 -56.71 1.19 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.69 60.95 1.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -111.53 42.16 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.354 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 150.96 59.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -102.41 -15.27 16.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 0.752 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.72 HD12 HD12 ' A' ' 74' ' ' LEU . 22.8 tp -56.73 -64.79 0.76 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -41.0 -48.16 3.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.479 ' HB2' HD21 ' A' ' 21' ' ' LEU . 33.6 mt -61.41 -51.03 70.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.6 mt -57.82 -37.08 73.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.756 ' HG2' HD11 ' A' ' 74' ' ' LEU . 13.6 mttt -57.0 -65.4 0.62 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -41.23 -54.31 2.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.481 HD23 ' CD2' ' A' ' 14' ' ' LEU . 26.3 mt -41.26 -59.02 1.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 47.4 t-20 -47.43 -59.18 3.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.55 -62.69 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.962 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.828 ' HB3' HD11 ' A' ' 10' ' ' LEU . 97.9 m -43.24 133.93 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -72.44 81.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.537 ' HE1' HG21 ' A' ' 55' ' ' ILE . 30.8 tpp -71.92 147.09 47.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -137.92 -177.68 4.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.025 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.41 ' O ' ' HB2' ' A' ' 50' ' ' LEU . 5.2 mm -67.05 -60.53 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.414 ' O ' ' OG1' ' A' ' 52' ' ' THR . 0.1 OUTLIER -47.02 -44.49 20.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.827 HD23 ' OE2' ' A' ' 11' ' ' GLU . 46.0 mt -67.32 -37.79 83.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.567 HD21 ' CD2' ' A' ' 82' ' ' TRP . 13.8 mt -58.23 -20.81 44.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -95.25 -66.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.414 ' OG1' ' O ' ' A' ' 48' ' ' GLN . 0.5 OUTLIER -42.19 -58.02 2.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 110.356 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.6 p -74.04 -25.06 59.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.416 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.565 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 51.3 30.85 6.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.565 HD12 ' HB3' ' A' ' 58' ' ' ALA . 7.6 tp -67.53 -15.02 19.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.36 -29.52 71.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.019 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.565 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.1 p -93.99 -21.87 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.519 0.776 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.579 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -68.9 -50.52 48.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.638 HG21 ' CH2' ' A' ' 82' ' ' TRP . 75.7 t -57.37 -61.8 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.96 -49.19 8.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.253 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.3 -38.69 12.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 110.98 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.579 HG23 ' O ' ' A' ' 58' ' ' ALA . 12.0 t -78.76 -47.58 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 0.784 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 54.7 ttt-85 -53.78 -14.96 1.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.436 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 2.7 tttm -99.43 -49.95 4.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.436 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 56.2 m-70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.609 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.63 -32.68 53.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.486 HG22 ' HB2' ' A' ' 34' ' ' LEU . 3.3 t -73.74 -23.29 19.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 4.8 t -90.53 -47.26 14.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 109.295 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 6.9 t -47.78 -47.76 30.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 110.07 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.756 HD11 ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -61.75 -57.43 11.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.728 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -49.14 -36.67 19.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 65.2 mttt -68.44 -56.77 7.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 28.0 t -50.04 -46.6 23.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.561 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 76.7 mt -54.46 -37.41 65.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.728 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.3 mp -69.75 -46.45 74.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 11.7 tttm -62.06 -65.71 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 57.6 m-20 -43.84 -49.85 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.638 ' CH2' HG21 ' A' ' 59' ' ' VAL . 52.7 m0 -63.86 -38.71 92.1 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 7.0 tttm -37.88 -57.08 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 30.2 mtt180 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.956 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.589 ' CD2' HD11 ' A' ' 14' ' ' LEU . 3.0 tp . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -40.95 -59.22 1.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.622 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -51.39 -44.08 62.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.305 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 13' ' ' GLU . 1.5 tp10 -65.32 -47.81 75.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.589 HD11 ' CD2' ' A' ' 10' ' ' LEU . 31.0 mt -56.06 -37.5 69.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.622 HD12 ' HA ' ' A' ' 12' ' ' GLU . 5.5 mt -58.33 -65.5 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.27 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.9 mtp85 -39.46 -44.29 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.354 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.584 HG22 HD11 ' A' ' 55' ' ' ILE . 6.6 mt -58.26 -62.41 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.648 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.1 -59.18 3.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.69 -42.47 16.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.526 ' HE2' HD11 ' A' ' 36' ' ' LEU . 5.0 mtpt -63.24 -38.63 91.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.484 ' CD2' HD13 ' A' ' 36' ' ' LEU . 75.5 mt -75.01 -65.72 0.84 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 0.434 ' C ' ' O ' ' A' ' 21' ' ' LEU . 7.2 mm-40 -36.22 -32.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.334 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' LEU . 20.5 ttpt -72.73 -65.84 0.74 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.928 ' HG3' HG22 ' A' ' 30' ' ' THR . 0.7 OUTLIER -49.86 -41.93 46.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.626 ' CG2' HG22 ' A' ' 62' ' ' VAL . 61.2 t -61.63 -56.41 17.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 59.5 m -59.46 -49.01 79.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.969 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 58.1 mtp180 -63.58 -28.57 70.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.401 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 68.56 71.83 0.29 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -148.86 -53.43 0.17 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.928 HG22 ' HG3' ' A' ' 24' ' ' MET . 73.3 p 43.3 93.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -119.8 1.04 10.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.0 55.5 0.31 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ALA . . . . . 0.408 ' HB2' ' SD ' ' A' ' 24' ' ' MET . . . -86.7 -44.56 11.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.556 ' HA ' HD12 ' A' ' 37' ' ' LEU . 10.4 tp -43.65 -66.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -41.27 -50.19 3.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 -179.929 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.526 HD11 ' HE2' ' A' ' 20' ' ' LYS . 22.1 mt -59.18 -47.48 85.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.556 HD12 ' HA ' ' A' ' 34' ' ' LEU . 5.9 mt -60.78 -41.59 95.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.265 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 21.1 mttt -51.46 -67.62 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -42.23 -56.05 3.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.527 HD11 HD11 ' A' ' 55' ' ' ILE . 70.8 mt -49.06 -49.3 42.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -61.17 -27.34 68.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -110.21 39.15 2.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.953 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.48 ' HB3' HD11 ' A' ' 10' ' ' LEU . 4.5 m -134.76 140.67 46.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 108.259 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -76.13 75.48 2.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.568 ' CE ' HG21 ' A' ' 55' ' ' ILE . 38.0 tpp -68.11 153.15 44.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.002 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.716 ' HB2' HD12 ' A' ' 49' ' ' LEU . 30.2 m -137.81 164.17 29.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 26.2 mt -64.79 -53.79 37.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.528 ' O ' HG23 ' A' ' 52' ' ' THR . 14.0 tt0 -50.76 -50.41 55.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.716 HD12 ' HB2' ' A' ' 46' ' ' SER . 11.6 mt -61.97 -47.84 83.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.479 HD21 ' CD2' ' A' ' 82' ' ' TRP . 2.3 mt -43.81 -27.38 0.33 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 33.1 mt-30 -85.92 -54.15 4.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.315 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.528 HG23 ' O ' ' A' ' 48' ' ' GLN . 34.3 p -60.38 -58.03 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 110.384 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 61.1 p -65.77 -29.66 70.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.438 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.528 ' O ' HG12 ' A' ' 57' ' ' VAL . 2.3 mtt180 55.41 32.17 18.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.692 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -70.11 -16.65 20.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.116 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -59.69 -40.53 96.64 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.522 1.139 . . . . 0.0 111.011 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.528 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.4 p -78.91 -37.72 20.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.655 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -53.46 -60.77 2.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.675 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -50.35 -69.22 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.28 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 t-20 -43.98 -42.37 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.57 -36.66 39.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 0.0 111.048 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.655 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.7 t -80.79 -54.08 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 0.741 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.451 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 66.1 ttt180 -50.47 -20.68 1.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.102 . . . . 0.0 110.338 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 3.5 tttt -97.72 -40.81 8.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 6.8 m80 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.587 -179.991 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' SER . 10.6 mttm . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -69.35 -41.98 75.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.312 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 45.5 t -74.8 -30.07 23.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.54 -26.28 7.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.4 OUTLIER -64.95 -60.15 3.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.984 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.421 HD12 ' HA ' ' A' ' 74' ' ' LEU . 1.7 tp -53.24 -56.45 16.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.642 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -43.89 -41.36 5.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.451 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 25.0 mttt -66.83 -52.67 41.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 54.9 t -52.46 -39.94 30.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.504 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 64.2 mt -61.86 -28.91 69.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.642 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -80.62 -31.57 12.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.8 OUTLIER -75.28 -61.12 2.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.258 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -49.22 -46.0 45.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.692 ' CH2' HG23 ' A' ' 55' ' ' ILE . 49.1 m0 -65.35 -29.0 69.68 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -52.83 -60.82 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.337 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 110.291 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.967 HD12 ' OE2' ' A' ' 13' ' ' GLU . 1.4 tp . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.841 ' O ' HD12 ' A' ' 15' ' ' LEU . 9.2 tt0 -38.73 -30.98 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -76.98 -65.91 0.89 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.293 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.967 ' OE2' HD12 ' A' ' 10' ' ' LEU . 6.0 pt-20 -44.59 -39.26 4.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 110.278 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 39.9 mt -60.89 -54.79 40.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.841 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.9 mt -57.5 -45.57 84.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.53 -38.31 66.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.344 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.65 HG22 HD11 ' A' ' 55' ' ' ILE . 5.6 mt -66.65 -59.11 4.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.959 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -47.91 -47.1 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.64 -27.57 68.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 17' ' ' ILE . 4.2 mtpt -80.87 -20.17 42.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.47 HD21 ' HB2' ' A' ' 36' ' ' LEU . 33.1 mt -92.4 -57.43 2.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 21' ' ' LEU . 2.1 mm-40 -38.94 -51.1 1.78 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.252 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.435 ' HG3' ' N ' ' A' ' 24' ' ' MET . 11.4 pttt -49.62 -50.37 43.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.435 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -53.68 -51.84 61.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.552 1.158 . . . . 0.0 110.989 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.481 HG13 ' ND1' ' A' ' 65' ' ' HIS . 93.0 t -63.96 -51.4 69.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.1 m -55.05 -43.52 73.89 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.004 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 4.8 mtp-105 -82.27 -0.47 45.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 49.37 72.75 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.61 -69.86 0.34 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 48.4 p 46.58 89.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.08 -42.63 2.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -115.9 57.98 0.48 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.472 1.107 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -91.16 -31.61 16.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 0.748 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.677 HD22 ' HE3' ' A' ' 38' ' ' LYS . 1.5 mt -42.87 -71.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.437 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.2 m-20 -37.43 -51.62 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.47 ' HB2' HD21 ' A' ' 21' ' ' LEU . 29.8 mt -58.26 -49.92 75.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 34' ' ' LEU . 8.4 mt -59.57 -52.45 65.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.677 ' HE3' HD22 ' A' ' 34' ' ' LEU . 13.7 mttt -45.27 -47.08 12.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.8 mmtt -58.91 -43.96 91.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.546 HD13 HG12 ' A' ' 55' ' ' ILE . 80.4 mt -63.08 -21.54 66.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -90.49 -1.57 57.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -129.67 29.15 5.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.0 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.616 ' HB3' HD11 ' A' ' 10' ' ' LEU . 67.9 m -127.62 135.45 50.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 108.301 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.418 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 2.7 pm0 -71.45 75.99 0.77 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.319 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.693 ' HE1' HG21 ' A' ' 55' ' ' ILE . 53.9 tpp -65.02 151.78 45.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -141.14 165.06 28.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.055 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 29.6 mt -62.46 -52.94 53.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.553 ' O ' HG23 ' A' ' 52' ' ' THR . 2.5 tp60 -52.67 -50.57 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.403 ' HA ' ' OG1' ' A' ' 52' ' ' THR . 66.0 mt -64.25 -46.75 82.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -44.5 -28.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 73.1 mt-30 -84.47 -56.52 3.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.553 HG23 ' O ' ' A' ' 48' ' ' GLN . 43.3 p -56.64 -58.2 9.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.437 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 77.3 p -65.13 -29.56 70.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.7 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 47.43 33.72 2.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.959 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.7 tp -68.01 -18.09 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.01 -44.53 94.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.039 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.7 HG12 ' O ' ' A' ' 54' ' ' ARG . 3.2 p -71.08 -33.29 50.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.876 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.81 -67.27 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.703 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.3 t -43.3 -62.4 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -52.52 -45.78 66.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.87 42.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -84.75 -52.21 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.746 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 52.5 ttt-85 -51.41 -20.62 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.256 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.32 -60.74 2.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.481 ' ND1' HG13 ' A' ' 25' ' ' VAL . 70.3 m80 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 109.582 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 4.1 mp0 -67.19 -50.14 62.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.257 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.585 HG22 ' HG ' ' A' ' 34' ' ' LEU . 39.7 t -59.79 -34.0 54.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.78 -33.75 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 23.7 t -51.92 -63.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.972 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.482 ' CD1' ' HG3' ' A' ' 38' ' ' LYS . 4.9 mt -55.66 -51.27 67.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.672 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -45.9 -38.64 7.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 9.6 mttt -67.91 -56.08 10.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.8 t -50.47 -47.64 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 73.8 mt -50.66 -39.03 49.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.672 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -68.19 -55.55 15.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.9 tttm -57.42 -62.9 1.44 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 109.284 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 81' ' ' ASN . . . . . 0.413 ' C ' ' O ' ' A' ' 80' ' ' LYS . 13.8 m-20 -39.16 -49.17 1.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.15 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.703 ' CH2' HG21 ' A' ' 59' ' ' VAL . 47.8 m0 -67.31 -46.46 73.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 108.004 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -49.68 -26.21 3.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 110.303 -179.984 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.713 HD11 ' HB3' ' A' ' 43' ' ' CYS . 8.8 tp . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.493 ' OE1' ' CD2' ' A' ' 49' ' ' LEU . 33.5 tt0 -46.22 -58.72 3.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.85 ' HA ' HD12 ' A' ' 15' ' ' LEU . 1.9 mt-10 -47.38 -54.77 10.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -56.16 -46.67 79.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.454 HD22 ' CE ' ' A' ' 45' ' ' MET . 57.2 mt -51.46 -43.26 62.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.85 HD12 ' HA ' ' A' ' 12' ' ' GLU . 3.4 mt -57.66 -61.52 2.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.69 -41.76 1.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.413 ' HA ' HD22 ' A' ' 36' ' ' LEU . 6.0 mt -64.37 -66.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.451 ' HB2' HD13 ' A' ' 55' ' ' ILE . . . -43.85 -59.62 2.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.363 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.6 mttt -45.72 -36.2 4.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.254 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.6 OUTLIER -71.05 -51.14 27.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.575 HD12 HD11 ' A' ' 55' ' ' ILE . 36.8 mt -60.06 -57.65 11.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -43.98 -43.99 6.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.6 ttmt -62.37 -58.86 6.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.336 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.437 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.2 OUTLIER -44.58 -48.34 10.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.971 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 21' ' ' LEU . 38.6 t -59.0 -61.37 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.3 m -42.33 -56.5 2.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mtm180 -67.4 -25.11 65.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.25 64.33 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -167.65 67.78 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.51 HG21 HG13 ' A' ' 62' ' ' VAL . 38.3 p -77.29 84.59 3.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.405 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -105.02 51.49 0.76 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 152.38 44.78 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.35 -46.22 10.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 0.739 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.629 ' HA ' HD12 ' A' ' 37' ' ' LEU . 11.0 tp -40.96 -56.91 2.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.5 -59.03 3.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.413 HD22 ' HA ' ' A' ' 17' ' ' ILE . 22.0 mt -51.28 -51.2 56.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.629 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.6 mt -54.53 -49.41 70.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.49 ' HG2' HD21 ' A' ' 74' ' ' LEU . 17.1 mttt -48.18 -60.76 2.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 11.9 mmtm -45.88 -57.7 4.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.413 HD23 HD23 ' A' ' 14' ' ' LEU . 74.2 mt -42.24 -56.85 2.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -42.45 -58.17 2.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 38.1 m -56.8 -52.73 63.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.965 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.713 ' HB3' HD11 ' A' ' 10' ' ' LEU . 98.1 m -48.17 128.67 14.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 108.331 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -74.17 74.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.276 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.711 ' CE ' HG21 ' A' ' 55' ' ' ILE . 46.6 tpp -57.63 152.65 14.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.437 ' HB2' HD12 ' A' ' 49' ' ' LEU . 4.1 m -137.41 168.77 18.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.999 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 55.4 mt -61.98 -57.92 9.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.899 ' O ' HG23 ' A' ' 52' ' ' THR . 6.3 tt0 -51.98 -49.76 62.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.493 ' CD2' ' OE1' ' A' ' 11' ' ' GLU . 35.4 mt -62.74 -36.29 82.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.532 HD21 ' CD2' ' A' ' 82' ' ' TRP . 2.2 mt -59.48 -21.17 59.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 28.2 mt-30 -94.95 -38.93 10.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.314 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.899 HG23 ' O ' ' A' ' 48' ' ' GLN . 17.9 p -71.56 -58.5 3.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.372 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.426 ' N ' ' OG1' ' A' ' 52' ' ' THR . 48.4 p -68.03 -19.56 64.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.432 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.662 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.3 OUTLIER 46.37 28.83 0.76 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.711 HG21 ' CE ' ' A' ' 45' ' ' MET . 7.5 tp -67.66 -14.78 18.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.333 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.73 -36.41 92.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.464 1.103 . . . . 0.0 110.973 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.662 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.1 p -86.34 -29.51 6.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 0.0 109.347 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.775 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -60.44 -49.67 76.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.551 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 85.5 t -61.89 -65.91 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -43.13 -45.68 5.55 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 61' ' ' GLY . . . . . 0.401 ' O ' ' ND1' ' A' ' 65' ' ' HIS . . . -49.6 -38.06 27.91 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.775 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.1 t -79.4 -54.44 11.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.472 0.748 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.0 ttt-85 -50.84 -19.37 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -100.97 -40.1 7.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.459 ' CD2' ' CG1' ' A' ' 25' ' ' VAL . 2.5 m80 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.648 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.471 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -62.61 -52.71 62.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 46.6 t -55.99 -31.69 31.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.7 t -85.35 -26.34 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.2 OUTLIER -67.53 -63.61 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.025 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.49 HD21 ' HG2' ' A' ' 38' ' ' LYS . 0.0 OUTLIER -47.49 -44.38 25.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.35 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.619 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -57.44 -43.65 84.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 80.3 mttt -62.71 -53.17 58.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 42.1 t -52.32 -42.35 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.501 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 75.0 mt -64.1 -37.01 85.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.619 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -73.05 -41.8 59.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -66.22 -65.24 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 34.2 m-20 -43.29 -52.75 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.532 ' CD2' HD21 ' A' ' 50' ' ' LEU . 52.6 m0 -59.4 -39.3 82.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 108.006 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -41.58 -44.78 3.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.627 HD12 ' OE2' ' A' ' 13' ' ' GLU . 2.4 tp . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.481 ' O ' HD12 ' A' ' 15' ' ' LEU . 25.2 tt0 -38.14 -41.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.49 -64.48 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.658 ' O ' HD12 ' A' ' 17' ' ' ILE . 2.6 pt-20 -47.28 -36.36 9.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.41 HD22 ' CE ' ' A' ' 45' ' ' MET . 85.3 mt -63.71 -49.03 74.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.481 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.6 mt -62.32 -44.89 95.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.52 -39.52 70.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.28 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.658 HD12 ' O ' ' A' ' 13' ' ' GLU . 5.2 mt -67.72 -64.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.31 -61.4 1.04 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -45.18 -42.78 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.437 ' HE2' HD11 ' A' ' 36' ' ' LEU . 2.3 mtpt -64.07 -51.97 61.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.756 HD12 HD11 ' A' ' 55' ' ' ILE . 79.4 mt -58.49 -60.83 3.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.31 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -43.82 -42.19 5.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.272 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tppp? -65.11 -59.38 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.503 ' HE2' ' CD1' ' A' ' 36' ' ' LEU . 0.4 OUTLIER -46.21 -57.36 4.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.458 1.099 . . . . 0.0 110.976 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.825 HG13 ' CD2' ' A' ' 65' ' ' HIS . 43.8 t -50.72 -61.71 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.339 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 21.7 m -45.31 -53.61 8.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.025 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 78.9 mtp180 -64.29 -24.86 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 67.28 65.04 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.311 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 tmtm? -138.35 -57.79 0.64 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 33.3 p 42.78 81.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 24.6 11.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 110.303 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.61 39.39 0.06 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.459 1.1 . . . . 0.0 110.997 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.19 -44.27 65.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.604 ' HB2' HG22 ' A' ' 71' ' ' VAL . 4.3 tp -46.73 -65.28 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -40.6 -51.21 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.503 ' CD1' ' HE2' ' A' ' 24' ' ' MET . 37.9 mt -57.88 -51.41 69.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.415 HD22 ' HA ' ' A' ' 75' ' ' ALA . 8.5 mt -56.58 -45.46 81.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 34.3 mttt -49.73 -61.42 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -46.09 -49.94 15.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.409 HD13 HG12 ' A' ' 55' ' ' ILE . 85.2 mt -53.86 -48.14 70.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ASN . . . . . 0.405 ' N ' HD21 ' A' ' 78' ' ' LEU . 12.2 t-20 -58.95 -25.84 63.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -109.79 39.34 2.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.404 ' SG ' ' CD ' ' A' ' 13' ' ' GLU . 10.0 m -133.08 128.41 36.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 108.305 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 pt20 -70.68 67.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.62 ' CE ' HG21 ' A' ' 55' ' ' ILE . 5.2 ttm -63.53 149.1 47.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.423 ' OG ' HD12 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -128.62 175.31 8.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 109.954 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 40.1 mt -69.4 -54.97 16.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.853 ' O ' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -51.53 -45.44 62.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.424 ' HA ' ' OG1' ' A' ' 52' ' ' THR . 67.1 mt -69.28 -31.91 70.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 2.9 mt -57.07 -23.01 43.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 42.7 mt-30 -94.31 -40.25 10.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 110.348 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.853 HG23 ' O ' ' A' ' 48' ' ' GLN . 17.1 p -69.04 -48.96 61.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.42 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 55' ' ' ILE . 53.5 p -81.1 -20.16 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.407 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.594 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 37.73 31.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.756 HD11 HD12 ' A' ' 21' ' ' LEU . 4.3 tp -67.52 -12.04 14.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.17 -28.71 71.16 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.47 1.106 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.594 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.0 p -93.66 -26.2 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.525 0.779 . . . . 0.0 109.269 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.536 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -64.78 -51.04 64.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.539 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 77.5 t -56.78 -61.11 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -40.79 -54.56 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -43.07 -43.49 5.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 58' ' ' ALA . 4.6 t -73.78 -42.17 54.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.525 0.78 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.438 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 70.1 ttt180 -59.37 -12.74 6.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -106.7 -48.42 3.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.825 ' CD2' HG13 ' A' ' 25' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.6 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 73' ' ' SER . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.7 -53.25 23.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.604 HG22 ' HB2' ' A' ' 34' ' ' LEU . 4.0 t -61.45 -29.95 47.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -82.17 -36.58 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.5 OUTLIER -53.64 -60.45 3.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.03 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.7 tp -55.93 -60.01 4.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.646 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -40.48 -41.53 1.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.438 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.6 mttt -65.32 -54.58 26.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 79.7 t -52.48 -46.07 47.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.424 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 37.8 mt -55.89 -37.47 68.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.646 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.3 mp -69.36 -46.91 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.279 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -56.75 -67.98 0.26 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 14.1 m-20 -45.14 -58.95 2.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.687 ' CH2' HG23 ' A' ' 55' ' ' ILE . 36.5 m0 -47.78 -36.18 11.2 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 2.2 tttm -55.83 -65.52 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.663 HD11 ' HB3' ' A' ' 43' ' ' CYS . 17.0 tp . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.621 ' OE2' HD23 ' A' ' 49' ' ' LEU . 13.9 tt0 -55.05 -53.12 59.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -55.02 -33.66 62.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.54 -40.62 29.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.351 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.661 HD22 ' CE ' ' A' ' 45' ' ' MET . 65.3 mt -57.61 -51.54 69.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.413 HD12 ' O ' ' A' ' 11' ' ' GLU . 2.4 mt -53.46 -45.05 69.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -54.35 -46.29 72.92 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.482 HG23 ' HB3' ' A' ' 36' ' ' LEU . 4.5 mt -62.74 -63.77 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.428 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -41.23 -65.58 0.42 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.1 mmtt -40.98 -39.52 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' ILE . 2.8 mtpt -67.8 -51.5 48.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.636 ' O ' HG23 ' A' ' 25' ' ' VAL . 71.5 mt -61.63 -58.65 7.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 0.428 ' N ' ' O ' ' A' ' 18' ' ' ALA . 7.5 mm-40 -45.66 -42.01 10.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.3 ttmt -63.15 -55.34 26.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -50.34 -50.77 50.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 110.987 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.636 HG23 ' O ' ' A' ' 21' ' ' LEU . 24.4 t -52.81 -58.75 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.55 -56.77 2.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.016 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 14.3 mtp180 -67.39 -27.77 67.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 110.297 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.63 64.6 0.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 109.299 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.421 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.14 -51.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.421 ' C ' ' O ' ' A' ' 29' ' ' LYS . 68.3 p 37.04 89.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.395 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -113.37 -41.05 3.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -116.3 50.01 0.82 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -82.0 -35.05 29.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.327 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.417 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.3 tp -48.94 -67.03 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -39.8 -45.67 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.482 ' HB3' HG23 ' A' ' 17' ' ' ILE . 33.8 mt -64.64 -51.69 61.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.251 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.539 ' O ' HD11 ' A' ' 78' ' ' LEU . 12.4 mt -57.96 -31.78 67.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 41' ' ' ASN . 55.4 mttt -62.06 -69.01 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.1 mmtm -41.65 -55.43 2.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.473 HD11 HD11 ' A' ' 55' ' ' ILE . 61.9 mt -43.92 -41.75 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ASN . . . . . 0.44 ' N ' ' O ' ' A' ' 38' ' ' LYS . 2.5 t-20 -65.46 -47.09 77.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.4 45.28 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.663 ' HB3' HD11 ' A' ' 10' ' ' LEU . 17.7 m -143.03 124.72 14.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.28 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.523 ' HG3' HD22 ' A' ' 10' ' ' LEU . 1.3 pt20 -68.47 64.68 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.661 ' CE ' HD22 ' A' ' 14' ' ' LEU . 25.7 ttm -62.52 151.06 38.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 111.0 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.3 m -128.08 -168.49 1.91 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 110.011 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 14.4 mt -81.14 -56.43 6.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.624 ' O ' HG23 ' A' ' 52' ' ' THR . 13.1 tt0 -44.99 -46.04 10.94 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.423 1.077 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.621 HD23 ' OE2' ' A' ' 11' ' ' GLU . 3.4 mt -67.75 -44.18 78.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 10.8 mt -48.63 -25.78 1.93 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 65.8 mt-30 -89.54 -65.1 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.624 HG23 ' O ' ' A' ' 48' ' ' GLN . 69.5 p -46.87 -57.13 5.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 110.401 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 20.1 p -67.84 -30.68 70.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 0.0 110.454 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.786 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 53.58 33.17 15.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.602 HD11 HD12 ' A' ' 21' ' ' LEU . 2.2 tp -67.61 -31.04 50.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -43.78 -39.92 5.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.527 1.142 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.786 HG12 ' O ' ' A' ' 54' ' ' ARG . 12.0 p -82.17 -30.48 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 0.763 . . . . 0.0 109.296 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.839 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -60.95 -60.82 3.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.715 HG21 ' CH2' ' A' ' 82' ' ' TRP . 87.2 t -52.1 -66.49 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.3 t-20 -45.82 -48.87 15.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -46.81 -38.41 10.06 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.524 1.14 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.839 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.2 t -73.14 -52.37 22.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.66 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.4 OUTLIER -48.23 -21.51 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -97.99 -41.08 8.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.491 ' CG ' HG13 ' A' ' 25' ' ' VAL . 6.6 m80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.604 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.9 -49.1 31.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 33.5 t -64.25 -29.3 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.3 t -85.22 -40.37 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.259 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 69' ' ' LYS . 29.3 t -59.18 -61.63 2.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.965 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.414 HD12 ' CD1' ' A' ' 34' ' ' LEU . 4.9 mt -46.47 -51.17 15.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.798 ' O ' HD12 ' A' ' 79' ' ' ILE . . . -49.5 -49.08 47.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.437 ' HG3' ' CD ' ' A' ' 63' ' ' ARG . 21.8 mttm -56.07 -50.16 71.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 72.4 t -54.5 -44.28 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 42.3 mt -65.18 -23.94 67.24 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.798 HD12 ' O ' ' A' ' 75' ' ' ALA . 0.7 OUTLIER -81.91 -30.51 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -72.71 -66.51 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 -47.1 -44.5 21.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.715 ' CH2' HG21 ' A' ' 59' ' ' VAL . 41.4 m0 -63.63 -36.46 83.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 107.96 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -57.15 -46.34 82.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.278 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.408 ' HG ' ' CD1' ' A' ' 14' ' ' LEU . 5.6 tp . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.7 tt0 -42.03 -55.66 3.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.138 . . . . 0.0 110.333 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.565 ' HA ' HD12 ' A' ' 15' ' ' LEU . 2.7 mm-40 -54.99 -59.45 4.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -46.61 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.546 HD22 ' HE1' ' A' ' 45' ' ' MET . 65.9 mt -52.51 -46.72 66.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.565 HD12 ' HA ' ' A' ' 12' ' ' GLU . 4.8 mt -54.75 -62.46 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.0 mtt-85 -40.16 -44.2 1.79 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.688 HG22 HD11 ' A' ' 55' ' ' ILE . 7.1 mt -59.67 -63.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 1.071 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.54 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -41.38 6.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.489 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -65.2 -50.56 65.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.51 HD21 ' HB2' ' A' ' 36' ' ' LEU . 46.4 mt -58.22 -61.51 2.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -39.06 -53.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.09 . . . . 0.0 110.251 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.2 ttmm -53.0 -62.62 1.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.497 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.6 OUTLIER -40.78 -49.26 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' LYS . 49.9 t -59.91 -65.4 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.77 -54.87 3.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.014 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 19.9 mtp85 -64.75 -28.02 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.73 68.69 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tptm -138.78 -51.87 0.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 22.5 p 38.95 65.31 0.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -108.99 38.54 2.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 161.61 44.37 0.02 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.479 1.112 . . . . 0.0 110.965 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.66 -37.03 28.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 0.786 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.681 ' CD2' HD22 ' A' ' 74' ' ' LEU . 0.5 OUTLIER -44.59 -71.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 34' ' ' LEU . 8.0 t0 -36.21 -47.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.51 ' HB2' HD21 ' A' ' 21' ' ' LEU . 41.6 mt -63.44 -52.92 59.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' LEU . 13.4 mt -56.78 -40.5 75.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.68 ' HE3' HD22 ' A' ' 34' ' ' LEU . 49.6 mttt -58.25 -61.54 2.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 24.4 mmtt -44.17 -39.57 4.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.539 HD11 HD11 ' A' ' 55' ' ' ILE . 47.5 mt -65.94 -47.38 74.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.277 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -55.0 -49.31 71.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.14 -52.98 22.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.008 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 8.7 m -47.94 145.58 2.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 108.317 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -89.31 80.46 6.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.272 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.586 ' CE ' HG21 ' A' ' 55' ' ' ILE . 36.1 tpp -63.49 153.38 35.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.162 . . . . 0.0 111.007 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.592 ' HB2' HD12 ' A' ' 49' ' ' LEU . 4.2 m -134.4 167.08 21.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.008 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.7 mt -66.97 -59.41 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.494 ' O ' HG23 ' A' ' 52' ' ' THR . 0.5 OUTLIER -47.71 -50.28 25.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.339 179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.592 HD12 ' HB2' ' A' ' 46' ' ' SER . 32.8 mt -62.99 -46.76 86.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.599 HD21 ' CD2' ' A' ' 82' ' ' TRP . 5.5 mt -44.72 -27.26 0.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' GLN . . . . . 0.411 ' N ' ' C ' ' A' ' 49' ' ' LEU . 25.8 mt-30 -85.14 -52.55 5.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.273 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.494 HG23 ' O ' ' A' ' 48' ' ' GLN . 39.2 p -61.81 -52.38 64.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.418 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 60.2 p -70.34 -31.37 68.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.387 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.416 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 54.0 31.89 14.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 1.071 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.1 tp -68.17 -10.98 13.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.77 -46.36 93.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.416 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.4 p -74.34 -28.64 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 0.775 . . . . 0.0 109.27 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -62.81 -67.03 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.647 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -45.96 -62.7 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -45.51 -47.56 14.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.62 -37.26 6.69 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.515 1.134 . . . . 0.0 110.977 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.414 ' C ' ' N ' ' A' ' 64' ' ' LYS . 5.5 t -77.21 -45.98 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 0.777 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.496 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 1.4 ttp180 -52.67 -15.39 0.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.414 ' N ' ' C ' ' A' ' 62' ' ' VAL . 21.2 ttpt -97.57 -51.11 4.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.406 ' CG ' HG13 ' A' ' 25' ' ' VAL . 69.4 m80 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.632 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 10.4 mttt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -67.51 -52.94 33.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.289 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.414 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 3.3 t -51.05 -31.08 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 5.2 t -85.16 -41.55 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.88 -52.31 50.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.681 HD22 ' CD2' ' A' ' 34' ' ' LEU . 1.1 tp -57.25 -61.92 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.578 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -39.58 -39.89 0.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.251 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.469 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 16.5 mttm -67.0 -57.82 6.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.327 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.5 t -49.14 -45.05 17.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.444 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 62.3 mt -60.99 -33.37 73.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.578 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.0 OUTLIER -73.75 -44.85 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.464 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 7.3 tttt -66.04 -65.72 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 81.3 m-20 -40.33 -56.47 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.724 ' CH2' HG23 ' A' ' 55' ' ' ILE . 49.3 m0 -55.79 -44.09 77.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 108.001 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.464 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -39.67 -56.59 1.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.905 HD11 ' HB3' ' A' ' 43' ' ' CYS . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.556 ' HB2' HD22 ' A' ' 49' ' ' LEU . 36.2 tt0 -47.31 -48.23 25.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 110.245 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.731 ' HA ' HD12 ' A' ' 15' ' ' LEU . 3.0 mt-10 -61.14 -25.38 66.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.467 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 2.1 tp10 -85.29 -43.11 14.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.316 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.658 HD22 ' CE ' ' A' ' 45' ' ' MET . 48.0 mt -54.59 -40.07 68.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.731 HD12 ' HA ' ' A' ' 12' ' ' GLU . 3.8 mt -54.92 -67.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.237 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.1 mpt_? -38.72 -45.48 1.12 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 110.252 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.453 HG23 ' HB3' ' A' ' 36' ' ' LEU . 10.3 mt -56.86 -61.01 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.525 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.09 -62.86 1.15 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -40.88 -33.13 0.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -74.8 -50.27 17.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.673 ' O ' HG23 ' A' ' 25' ' ' VAL . 33.1 mt -63.57 -32.51 74.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -75.44 -38.47 59.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.303 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm -69.31 -61.81 1.64 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.757 ' HG3' HG22 ' A' ' 30' ' ' THR . 1.3 ptp -43.2 -37.93 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.673 HG23 ' O ' ' A' ' 21' ' ' LEU . 47.6 t -69.52 -68.35 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.2 t -43.41 -52.14 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.964 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.8 mmt-85 -64.66 -29.06 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.6 OUTLIER 72.76 73.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.422 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.4 OUTLIER -145.18 -55.08 0.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.757 HG22 ' HG3' ' A' ' 24' ' ' MET . 20.6 p 37.15 78.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.31 -6.32 12.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -149.23 55.62 0.49 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.523 1.139 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ALA . . . . . 0.409 ' HB2' ' SD ' ' A' ' 24' ' ' MET . . . -89.21 -45.43 9.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.658 ' HA ' HD12 ' A' ' 37' ' ' LEU . 13.6 tp -44.84 -64.57 0.68 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -40.4 -51.42 2.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.529 ' HB2' HD21 ' A' ' 21' ' ' LEU . 21.7 mt -59.05 -50.94 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.658 HD12 ' HA ' ' A' ' 34' ' ' LEU . 5.5 mt -55.87 -45.31 78.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.256 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 16.3 mttt -51.97 -59.34 4.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -48.73 -54.71 13.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.5 HD11 HD11 ' A' ' 55' ' ' ILE . 88.5 mt -46.08 -57.31 4.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -42.94 -58.84 2.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.31 -59.18 5.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.997 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.905 ' HB3' HD11 ' A' ' 10' ' ' LEU . 94.2 m -42.65 127.82 3.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.71 85.49 1.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.3 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.658 ' CE ' HD22 ' A' ' 14' ' ' LEU . 53.4 tpp -74.07 153.06 39.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.495 ' O ' HD12 ' A' ' 50' ' ' LEU . 73.2 m -141.9 170.08 16.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 4.0 mt -61.33 -51.99 66.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.454 1.097 . . . . 0.0 109.271 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.93 -53.74 45.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.556 HD22 ' HB2' ' A' ' 11' ' ' GLU . 11.1 mt -59.52 -53.87 53.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.727 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.5 OUTLIER -41.11 -45.16 2.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -64.44 -65.75 0.63 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.9 p -50.5 -58.73 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.424 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 58.3 p -59.65 -43.06 94.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.39 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.702 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 69.01 28.8 5.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.691 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -68.01 -21.86 27.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.88 -39.24 77.41 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.702 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.0 p -81.4 -29.43 10.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 0.767 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.711 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.82 -62.74 1.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.656 HG21 ' CH2' ' A' ' 82' ' ' TRP . 60.1 t -47.95 -63.31 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.4 t-20 -45.15 -48.99 12.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -49.62 -32.55 16.78 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.711 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.3 t -84.73 -49.75 15.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.518 0.775 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.471 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 63.9 ttt180 -57.14 -15.78 6.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -86.35 -60.6 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.408 ' ND1' HG13 ' A' ' 25' ' ' VAL . 53.3 m80 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.626 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 73' ' ' SER . 5.9 mttm . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -62.33 -53.73 50.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.429 HG22 ' HB2' ' A' ' 34' ' ' LEU . 42.0 t -57.5 -35.25 49.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.304 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.98 -21.42 11.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 69' ' ' LYS . 3.7 t -65.16 -67.31 0.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.998 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 74' ' ' LEU . 2.5 mt -50.28 -51.32 45.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.421 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -45.58 -45.7 13.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.284 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.471 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.5 mttt -62.07 -48.87 78.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 20.9 t -56.29 -46.61 81.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.542 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 55.7 mt -52.99 -42.15 65.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.344 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.421 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -63.22 -48.75 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.44 ' C ' ' N ' ' A' ' 82' ' ' TRP . 6.1 tttt -65.59 -68.04 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' ASN . . . . . 0.42 ' C ' ' O ' ' A' ' 80' ' ' LYS . 9.7 m-20 -38.96 -31.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.727 ' CD2' HD21 ' A' ' 50' ' ' LEU . 41.9 m0 -81.95 -54.11 5.59 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -40.06 -41.92 1.32 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.315 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.701 HD23 HD13 ' A' ' 49' ' ' LEU . 5.5 tp . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.6 ' OE2' HD23 ' A' ' 49' ' ' LEU . 13.7 tt0 -46.76 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -42.03 -42.66 2.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.266 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -70.34 -45.42 66.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.47 HD22 ' HE1' ' A' ' 45' ' ' MET . 63.8 mt -57.64 -49.23 77.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.581 HD11 ' HG2' ' A' ' 11' ' ' GLU . 3.7 mt -56.7 -43.7 80.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -55.53 -46.13 77.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.302 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.755 HG22 HD11 ' A' ' 55' ' ' ILE . 5.0 mt -59.24 -64.83 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.915 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -41.51 -54.74 3.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.14 -43.24 61.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.57 ' HD3' HD21 ' A' ' 36' ' ' LEU . 1.2 mtpt -62.39 -28.66 69.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.495 ' CD2' HD13 ' A' ' 36' ' ' LEU . 82.2 mt -86.57 -68.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 18' ' ' ALA . 6.0 mm-40 -38.3 -30.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . 1.7 ttpt -75.81 -68.4 0.58 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.964 ' HG3' HG22 ' A' ' 30' ' ' THR . 1.9 ptp -46.44 -37.87 8.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 111.039 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.436 ' N ' ' CG ' ' A' ' 24' ' ' MET . 77.2 t -67.37 -50.51 61.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 4.0 p -59.74 -38.88 82.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -79.35 -28.36 42.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 72.23 61.95 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.86 50.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.964 HG22 ' HG3' ' A' ' 24' ' ' MET . 68.6 p -64.1 105.87 0.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -112.14 -21.39 11.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.501 ' O ' HD12 ' A' ' 36' ' ' LEU . . . -133.26 54.33 0.77 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.448 1.093 . . . . 0.0 110.937 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -84.65 -50.91 7.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.6 tp -47.73 -60.42 2.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -44.86 -46.23 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.57 HD21 ' HD3' ' A' ' 20' ' ' LYS . 26.9 mt -63.49 -48.78 76.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.512 HD22 HD12 ' A' ' 78' ' ' LEU . 24.1 mt -58.06 -33.72 69.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 41' ' ' ASN . 41.8 mttt -63.79 -66.47 0.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.7 mmtt -40.64 -46.2 2.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 48.1 mt -55.66 -49.73 72.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' ASN . . . . . 0.432 ' N ' ' O ' ' A' ' 38' ' ' LYS . 24.8 t-20 -65.41 -17.92 64.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.33 31.57 5.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.974 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.38 135.58 42.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 108.344 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.29 70.46 0.59 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.56 ' HE1' HG21 ' A' ' 55' ' ' ILE . 49.1 tpp -62.44 151.23 37.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.12 . . . . 0.0 110.989 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.621 ' HB2' HD12 ' A' ' 49' ' ' LEU . 7.6 m -136.77 162.57 32.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.015 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 19.2 mt -62.36 -55.46 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -49.96 -55.37 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.701 HD13 HD23 ' A' ' 10' ' ' LEU . 15.9 mt -58.75 -48.32 81.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.506 HD21 ' CD2' ' A' ' 82' ' ' TRP . 3.0 mt -39.93 -40.72 1.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 69.7 mt-30 -70.56 -62.28 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 66.9 p -51.0 -58.1 6.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 66.3 p -62.3 -30.88 71.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.404 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.74 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 52.6 33.25 13.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.32 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.915 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.5 tp -69.72 -22.03 24.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.9 -41.4 76.27 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 0.0 111.051 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.74 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.3 p -75.59 -34.24 28.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.546 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -58.17 -66.46 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.349 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.731 HG21 ' CH2' ' A' ' 82' ' ' TRP . 61.8 t -40.54 -66.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -46.12 -49.57 16.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 109.301 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.43 -35.76 5.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.119 . . . . 0.0 110.987 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.546 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.2 t -80.32 -52.88 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.45 ' HA ' HG22 ' A' ' 72' ' ' VAL . 74.2 ttt-85 -56.86 -16.29 6.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.11 -11.18 26.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.145 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 38.2 m80 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.62 179.981 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 -82.45 -46.87 12.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.414 ' O ' HD13 ' A' ' 37' ' ' LEU . 24.0 t -63.85 -30.24 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.45 HG22 ' HA ' ' A' ' 63' ' ' ARG . 2.5 t -85.07 -37.59 12.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.55 -57.97 5.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 8.5 tp -61.37 -48.87 79.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.689 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -48.05 -37.43 15.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.434 ' HG2' ' NE ' ' A' ' 63' ' ' ARG . 4.4 mtpm? -69.37 -57.78 4.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 77' ' ' VAL . . . . . 0.431 ' O ' ' N ' ' A' ' 81' ' ' ASN . 40.4 t -48.11 -39.91 8.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.527 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 72.5 mt -60.81 -41.05 94.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.689 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -65.78 -46.49 88.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.43 ' C ' ' N ' ' A' ' 82' ' ' TRP . 2.0 tttp -68.15 -67.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 81' ' ' ASN . . . . . 0.431 ' N ' ' O ' ' A' ' 77' ' ' VAL . 18.7 m-20 -39.23 -31.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.731 ' CH2' HG21 ' A' ' 59' ' ' VAL . 35.4 m0 -81.31 -54.32 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -40.29 -55.68 2.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 19.4 mtp180 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -179.995 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.617 HD11 ' HB3' ' A' ' 43' ' ' CYS . 8.8 tp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.68 ' OE2' HD23 ' A' ' 49' ' ' LEU . 18.3 tt0 -47.25 -64.72 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 110.335 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -47.26 -32.91 4.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -75.03 -46.01 37.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.29 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.772 HD22 ' CE ' ' A' ' 45' ' ' MET . 58.9 mt -58.23 -51.51 69.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.502 HD11 ' HG2' ' A' ' 11' ' ' GLU . 1.6 mt -54.26 -45.24 72.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -53.22 -47.87 68.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.536 HG23 ' HB3' ' A' ' 36' ' ' LEU . 6.1 mt -60.31 -69.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 1.027 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -39.12 -62.9 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.17 -44.39 3.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.2 OUTLIER -61.5 -48.05 82.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.872 ' O ' HG23 ' A' ' 25' ' ' VAL . 4.5 mt -63.64 -46.11 87.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 -46.29 -41.96 13.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.313 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -67.69 -55.89 11.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.346 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.537 ' HB3' HG22 ' A' ' 30' ' ' THR . 0.9 OUTLIER -49.72 -46.21 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.872 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.3 t -60.22 -50.5 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 47.2 t -53.98 -56.99 12.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.989 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.82 -8.89 52.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 50.37 70.37 0.52 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tptt -172.9 60.34 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.855 HG21 HG13 ' A' ' 62' ' ' VAL . 3.0 p -66.93 78.48 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.406 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -89.58 40.62 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.32 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 157.65 50.13 0.01 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.485 1.115 . . . . 0.0 110.996 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ALA . . . . . 0.568 ' HB2' ' HB ' ' A' ' 30' ' ' THR . . . -86.97 -39.68 15.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.787 . . . . 0.0 109.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.696 HD22 ' HE2' ' A' ' 38' ' ' LYS . 1.8 mt -44.12 -70.85 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.48 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.3 m-20 -33.81 -52.06 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.536 ' HB3' HG23 ' A' ' 17' ' ' ILE . 25.3 mt -59.19 -54.63 44.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 34' ' ' LEU . 7.1 mt -56.06 -53.68 54.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.696 ' HE2' HD22 ' A' ' 34' ' ' LEU . 54.7 mttm -44.21 -58.2 3.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 42' ' ' SER . 1.1 mptp? -48.45 -55.53 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.572 HD11 HD11 ' A' ' 55' ' ' ILE . 54.0 mt -46.52 -55.99 6.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -52.12 -27.16 13.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 39' ' ' LYS . 0.1 OUTLIER -106.35 40.87 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.028 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.617 ' HB3' HD11 ' A' ' 10' ' ' LEU . 51.0 m -137.1 133.77 35.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 108.317 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -73.08 68.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.772 ' CE ' HD22 ' A' ' 14' ' ' LEU . 10.8 ttm -71.68 150.93 44.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 111.034 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -130.11 -175.78 3.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.004 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 56.3 mt -72.56 -55.36 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.529 ' O ' HG23 ' A' ' 52' ' ' THR . 3.2 tt0 -49.48 -50.31 41.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.308 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.68 HD23 ' OE2' ' A' ' 11' ' ' GLU . 9.2 mt -65.13 -40.76 94.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.418 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 3.3 mt -51.53 -22.25 3.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.8 mt-30 -93.69 -64.24 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.529 HG23 ' O ' ' A' ' 48' ' ' GLN . 69.2 p -45.97 -58.14 3.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.404 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 25.7 p -63.69 -33.01 74.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.794 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.1 mtt180 58.57 30.67 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.24 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 1.027 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -67.73 -20.41 26.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.29 -33.68 71.43 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.794 HG12 ' O ' ' A' ' 54' ' ' ARG . 9.5 p -87.37 -30.99 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 0.0 109.34 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.747 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -63.22 -56.93 12.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.735 HG21 ' CH2' ' A' ' 82' ' ' TRP . 87.0 t -53.34 -61.27 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.238 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -49.14 -44.58 42.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.138 . . . . 0.0 109.344 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.11 -34.28 31.49 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.515 1.134 . . . . 0.0 110.98 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.855 HG13 HG21 ' A' ' 30' ' ' THR . 2.3 t -81.69 -53.28 12.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 0.735 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.477 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 65.6 ttt180 -52.0 -19.99 2.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -99.5 -40.15 7.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.088 . . . . 0.0 109.323 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.494 ' CD2' HG12 ' A' ' 25' ' ' VAL . 3.3 m80 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 0.0 109.611 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 73' ' ' SER . 22.7 mttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -69.95 -46.89 64.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 71' ' ' VAL . . . . . 0.665 HG22 ' HG ' ' A' ' 34' ' ' LEU . 49.9 t -67.67 -32.08 55.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -82.16 -30.53 9.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.253 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 73' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.6 OUTLIER -56.89 -66.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 74' ' ' LEU . 0.4 OUTLIER -50.77 -46.95 59.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.614 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -51.88 -46.08 64.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.477 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 78.8 mttt -64.98 -52.5 55.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -53.71 -44.2 57.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.406 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 49.2 mt -56.0 -35.54 66.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.614 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -72.12 -48.93 46.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.4 tttt -63.6 -63.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -42.18 -50.98 4.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.735 ' CH2' HG21 ' A' ' 59' ' ' VAL . 33.8 m0 -63.38 -41.71 98.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 108.008 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 1.4 tttt -36.94 -53.98 0.95 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.611 HD11 ' HB3' ' A' ' 43' ' ' CYS . 11.8 tp . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.425 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 35.3 tt0 -46.27 -63.86 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.123 . . . . 0.0 110.326 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.7 mp0 -49.14 -27.99 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -80.74 -47.65 13.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 110.284 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.704 HD22 ' CE ' ' A' ' 45' ' ' MET . 85.2 mt -51.37 -49.42 61.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.9 mt -58.77 -48.32 81.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.15 -45.63 61.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.509 1.131 . . . . 0.0 110.326 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.651 HG22 HD11 ' A' ' 55' ' ' ILE . 4.4 mt -60.92 -66.61 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 1.058 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -41.16 -58.94 1.64 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -44.49 -40.36 5.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.523 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.2 OUTLIER -67.31 -51.36 53.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.3 mt -59.7 -59.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -43.94 -43.36 6.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 110.326 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.7 tppt? -62.9 -64.89 0.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.445 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.7 OUTLIER -38.19 -48.47 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 111.049 179.969 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.451 HG13 ' ND1' ' A' ' 65' ' ' HIS . 69.1 t -61.42 -62.15 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.1 t -42.85 -49.57 5.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.117 . . . . 0.0 110.005 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 28.4 mmt180 -72.3 -28.44 63.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 71.03 75.52 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 -55.83 0.24 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 46.2 p 42.41 85.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 110.401 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -120.41 8.16 10.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -164.22 53.56 0.28 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -85.68 -38.16 18.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 0.0 109.288 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.411 ' CD1' HD12 ' A' ' 74' ' ' LEU . 12.3 tp -50.87 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.1 m-20 -39.94 -48.23 2.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.523 HD21 ' HD3' ' A' ' 20' ' ' LYS . 13.8 mt -64.15 -59.07 4.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.3 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 7.7 mt -48.37 -39.83 23.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.422 ' O ' ' N ' ' A' ' 41' ' ' ASN . 43.6 mttt -57.47 -65.92 0.55 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.5 mmtm -41.9 -51.61 4.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.412 HD11 HD11 ' A' ' 55' ' ' ILE . 77.6 mt -52.57 -44.82 66.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' ' O ' ' A' ' 38' ' ' LYS . 15.7 t-20 -65.06 -27.39 68.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 1.4 t -110.92 46.27 1.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.989 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.611 ' HB3' HD11 ' A' ' 10' ' ' LEU . 2.3 m -141.53 127.39 19.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 108.319 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.467 ' O ' HD21 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.67 74.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.952 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.704 ' CE ' HD22 ' A' ' 14' ' ' LEU . 9.8 ttm -73.64 151.23 40.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.572 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.3 m -130.79 171.58 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.008 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.411 HD13 ' HA ' ' A' ' 47' ' ' ILE . 11.4 mm -68.38 -60.69 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.525 ' O ' HG23 ' A' ' 52' ' ' THR . 17.5 tm0? -49.36 -45.74 46.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.572 HD12 ' HB2' ' A' ' 46' ' ' SER . 56.2 mt -65.57 -45.43 83.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.518 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.8 OUTLIER -42.62 -40.69 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.939 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.3 mt-30 -72.33 -65.22 0.81 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.525 HG23 ' O ' ' A' ' 48' ' ' GLN . 73.1 p -44.36 -40.8 5.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.392 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 75.3 p -82.85 -34.82 26.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.338 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.893 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 55.11 34.13 21.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 1.058 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.4 tp -69.63 -20.51 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.17 -28.4 54.19 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.535 1.147 . . . . 0.0 111.01 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.893 HG12 ' O ' ' A' ' 54' ' ' ARG . 14.9 p -89.88 -29.31 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.318 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.419 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -64.82 -60.57 2.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.69 HG21 ' CH2' ' A' ' 82' ' ' TRP . 90.0 t -48.87 -63.19 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.438 ' O ' ' N ' ' A' ' 63' ' ' ARG . 20.8 t-20 -44.42 -55.13 5.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.76 -37.94 0.44 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.491 1.119 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 62' ' ' VAL . . . . . 0.421 ' C ' ' N ' ' A' ' 64' ' ' LYS . 6.3 t -77.64 -48.05 24.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.466 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.2 OUTLIER -51.69 -16.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.421 ' N ' ' C ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -93.23 -53.82 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 65' ' ' HIS . . . . . 0.451 ' ND1' HG13 ' A' ' 25' ' ' VAL . 54.8 m80 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.626 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 4.7 mmtt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -58.15 -31.71 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.274 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 16.0 t -72.56 -23.8 21.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.459 ' CG1' ' HE3' ' A' ' 76' ' ' LYS . 6.9 t -92.72 -50.61 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 3.8 t -44.56 -50.13 9.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.991 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.411 HD12 ' CD1' ' A' ' 34' ' ' LEU . 5.5 mt -60.41 -58.45 8.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.723 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -44.82 -35.6 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.459 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 51.7 mttt -69.42 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -47.57 -45.79 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 78.3 mt -58.82 -39.39 81.03 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 109.336 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.723 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.2 mp -68.27 -55.97 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.1 tttp -54.45 -63.34 1.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 81' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 80' ' ' LYS . 35.6 m-20 -39.37 -59.2 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.774 ' CH2' HG23 ' A' ' 55' ' ' ILE . 54.4 m0 -58.12 -42.54 85.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 108.019 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -53.44 -21.36 5.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.285 179.988 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.835 HD12 ' OE2' ' A' ' 13' ' ' GLU . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.656 ' O ' HD12 ' A' ' 15' ' ' LEU . 18.7 tt0 -38.12 -36.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.157 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' LEU . 6.0 mt-10 -72.23 -68.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.835 ' OE2' HD12 ' A' ' 10' ' ' LEU . 4.7 pt-20 -41.27 -33.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.259 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.5 HD22 ' HE1' ' A' ' 45' ' ' MET . 44.3 mt -64.12 -50.71 67.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 11' ' ' GLU . 1.7 mt -61.49 -48.48 80.9 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -50.9 -46.52 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ILE . . . . . 0.622 HD12 ' O ' ' A' ' 13' ' ' GLU . 4.5 mt -59.2 -63.69 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.738 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -39.87 -60.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.27 -48.22 9.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HE2' HD11 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -58.07 -51.55 69.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 34.6 mt -58.69 -64.55 0.89 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 -38.66 -49.19 1.54 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 ttpt -57.05 -60.14 4.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.332 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' MET . . . . . 0.426 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -43.15 -49.67 6.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.985 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 62.0 t -63.98 -49.16 82.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.6 -45.29 63.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.7 mtt85 -86.13 10.92 13.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.74 68.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.19 -62.13 0.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 30' ' ' THR . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' LYS . 81.4 p 36.77 81.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 110.405 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 tm-20 -110.71 -43.12 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -114.97 51.85 0.69 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.441 1.088 . . . . 0.0 110.977 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -80.87 -37.13 30.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.413 ' HA ' HD12 ' A' ' 37' ' ' LEU . 13.6 tp -44.37 -65.52 0.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.347 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -39.58 -51.06 2.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.252 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.6 HD11 ' HE2' ' A' ' 20' ' ' LYS . 17.3 mt -59.34 -54.26 48.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.561 ' HB2' HD23 ' A' ' 74' ' ' LEU . 6.3 mt -54.3 -43.91 71.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.361 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.408 ' HA ' HD21 ' A' ' 74' ' ' LEU . 21.9 mttt -48.92 -68.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.936 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 42' ' ' SER . 0.3 OUTLIER -40.15 -58.23 1.51 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.552 HD11 HD11 ' A' ' 55' ' ' ILE . 83.9 mt -45.01 -54.37 6.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' HD21 ' A' ' 78' ' ' LEU . 52.9 t30 -52.04 -34.75 44.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 39' ' ' LYS . 1.7 t -103.01 44.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 110.015 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.56 ' HB3' HD11 ' A' ' 10' ' ' LEU . 53.8 m -138.94 138.04 36.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 108.275 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.42 74.0 3.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.256 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' MET . . . . . 0.669 ' CE ' HG21 ' A' ' 55' ' ' ILE . 59.5 tpp -68.03 153.85 42.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' SER . . . . . 0.525 ' O ' HD12 ' A' ' 50' ' ' LEU . 9.8 m -139.55 172.34 12.95 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 74.6 mt -68.3 -56.0 14.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' GLN . . . . . 0.844 ' O ' HG23 ' A' ' 52' ' ' THR . 0.1 OUTLIER -51.86 -44.89 63.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.318 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 49' ' ' LEU . . . . . 0.499 HD23 ' OE2' ' A' ' 11' ' ' GLU . 70.9 mt -68.46 -44.0 75.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 46' ' ' SER . 0.4 OUTLIER -52.02 -23.06 4.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 -89.87 -49.24 6.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' THR . . . . . 0.844 HG23 ' O ' ' A' ' 48' ' ' GLN . 33.9 p -64.04 -47.82 78.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.584 1.177 . . . . 0.0 110.427 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 69.4 p -77.21 -27.35 53.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.405 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' ARG . . . . . 0.713 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.64 33.61 8.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ILE . . . . . 0.738 HD12 ' HB2' ' A' ' 18' ' ' ALA . 2.2 tp -68.05 -28.52 41.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -48.89 -48.85 30.0 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.958 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.713 HG12 ' O ' ' A' ' 54' ' ' ARG . 14.5 p -70.61 -28.62 35.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.421 ' HB3' ' O ' ' A' ' 55' ' ' ILE . . . -66.51 -63.67 1.02 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' VAL . . . . . 0.637 HG21 ' CH2' ' A' ' 82' ' ' TRP . 55.8 t -47.37 -63.08 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 59' ' ' VAL . 29.2 t-20 -39.72 -57.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -39.05 -51.58 2.69 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 61.1 t -57.46 -47.53 84.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.519 0.776 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.505 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 6.2 mtp180 -56.58 -11.72 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.66 -56.94 2.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 60.1 m80 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.639 179.974 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 69' ' ' LYS . . . . . 0.411 ' O ' ' HB ' ' A' ' 72' ' ' VAL . 4.6 mtmm . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -52.26 -29.73 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.284 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 12.0 t -73.17 -16.89 17.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.411 ' HB ' ' O ' ' A' ' 69' ' ' LYS . 6.2 t -91.71 -51.51 11.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -40.74 -53.82 2.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.017 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 74' ' ' LEU . . . . . 0.561 HD23 ' HB2' ' A' ' 37' ' ' LEU . 1.8 tp -59.45 -63.51 1.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 75' ' ' ALA . . . . . 0.505 ' HB3' ' HG3' ' A' ' 63' ' ' ARG . . . -38.31 -41.09 0.59 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 76' ' ' LYS . . . . . 0.477 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 3.9 mttm -65.08 -57.52 8.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 32.2 t -47.96 -41.69 9.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 78' ' ' LEU . . . . . 0.422 HD21 ' N ' ' A' ' 41' ' ' ASN . 66.1 mt -62.79 -33.47 75.25 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.513 ' CD1' HG12 ' A' ' 59' ' ' VAL . 1.1 mp -74.29 -45.93 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -67.23 -64.56 0.83 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 79.2 m-20 -40.81 -55.95 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 82' ' ' TRP . . . . . 0.637 ' CH2' HG21 ' A' ' 59' ' ' VAL . 44.9 m0 -57.6 -42.66 83.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 107.98 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -37.09 -56.03 0.92 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 84' ' ' ARG . . . . . 0.425 ' C ' ' O ' ' A' ' 83' ' ' LYS . 87.5 mtt180 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 110.297 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.059 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 49.5 p -64.4 153.58 38.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 0.783 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -68.82 148.74 49.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.988 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.25 152.5 26.5 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.488 1.117 . . . . 0.0 111.047 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -122.97 108.04 12.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 0.748 . . . . 0.0 110.006 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 54.6 p -171.34 103.12 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.995 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.49 -140.89 9.07 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 111.025 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 4.0 ptp -90.96 163.02 14.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 110.971 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.475 ' O ' ' N ' ' A' ' 11' ' ' GLU . . . 157.61 -97.25 0.16 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.53 1.144 . . . . 0.0 110.996 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.498 HD21 ' O ' ' A' ' 44' ' ' GLN . 0.2 OUTLIER 66.79 -69.96 0.12 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 0.752 . . . . 0.0 109.291 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.655 ' O ' HD12 ' A' ' 15' ' ' LEU . 24.1 tt0 -37.6 -36.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.147 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.75 -60.15 2.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.651 ' O ' HD12 ' A' ' 17' ' ' ILE . 4.5 pt-20 -52.57 -38.31 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.716 HD21 ' HB3' ' A' ' 43' ' ' CYS . 84.4 mt -59.24 -51.09 71.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.655 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.5 mt -60.58 -51.55 68.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -48.93 -39.78 27.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.651 HD12 ' O ' ' A' ' 13' ' ' GLU . 5.1 mt -65.36 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -39.84 -61.78 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.18 -49.48 3.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.586 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.07 -52.5 65.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.632 HD12 HD11 ' A' ' 55' ' ' ILE . 59.9 mt -60.55 -63.81 1.17 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.7 mm-40 -41.08 -42.92 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.42 -54.93 32.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.316 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -49.19 -51.01 35.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.462 HG23 ' O ' ' A' ' 21' ' ' LEU . 18.4 t -54.99 -48.36 75.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -57.13 -44.72 83.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.952 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 26.9 mmt180 -83.57 2.74 35.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.41 73.53 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.39 -60.7 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 12.2 p 44.24 83.0 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -106.85 -50.02 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -110.62 54.75 0.53 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.452 1.095 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.68 -42.68 27.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.403 ' HB2' HG22 ' A' ' 71' ' ' VAL . 11.4 tp -47.43 -58.36 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -46.55 -47.32 19.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.586 HD21 ' HD3' ' A' ' 20' ' ' LYS . 38.3 mt -63.63 -55.15 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.471 HD22 HD12 ' A' ' 78' ' ' LEU . 9.5 mt -52.04 -51.16 59.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 52.4 mttt -44.13 -65.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 6.7 mmtm -43.22 -56.35 3.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.498 HD21 HG21 ' A' ' 17' ' ' ILE . 92.6 mt -44.95 -54.85 6.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -52.05 -38.18 56.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.64 36.1 1.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.985 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.716 ' HB3' HD21 ' A' ' 14' ' ' LEU . 57.7 m -135.43 114.72 12.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 108.297 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.498 ' O ' HD21 ' A' ' 10' ' ' LEU . 1.7 tt0 -54.69 101.15 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.61 ' HB3' HD13 ' A' ' 85' ' ' LEU . 50.1 tpp -88.19 155.88 19.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 111.054 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.575 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.4 m -144.39 162.46 36.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.02 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.493 ' CG1' ' O ' ' A' ' 85' ' ' LEU . 3.4 mp -60.9 -56.51 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.819 ' O ' HG23 ' A' ' 52' ' ' THR . 0.6 OUTLIER -52.22 -43.16 64.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.575 HD12 ' HB2' ' A' ' 46' ' ' SER . 22.9 mt -71.14 -37.07 72.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 50' ' ' LEU . 12.9 mt -53.56 -25.44 17.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 54.3 mt-30 -88.79 -44.08 10.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.819 HG23 ' O ' ' A' ' 48' ' ' GLN . 24.6 p -67.45 -57.23 6.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.419 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.548 HG22 ' HG ' ' A' ' 15' ' ' LEU . 60.1 p -68.47 -23.93 64.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.393 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.662 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.3 mmt180 42.47 30.7 0.23 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.651 HG23 ' CH2' ' A' ' 82' ' ' TRP . 6.1 tp -68.06 -26.07 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -49.04 -43.32 31.77 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.483 1.114 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.662 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.9 p -79.16 -28.74 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.597 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -61.62 -57.41 12.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.686 HG21 ' CH2' ' A' ' 82' ' ' TRP . 59.6 t -51.77 -63.74 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.138 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -43.53 -47.52 7.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -48.23 -37.73 18.02 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.597 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -79.38 -53.08 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.566 0.804 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 72.2 ttt-85 -50.28 -20.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttm -95.31 -42.67 8.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 11.5 m80 -87.82 17.06 5.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.618 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.475 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.1 OUTLIER -146.7 132.26 18.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 108.292 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.01 8.58 18.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 110.016 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -56.5 -165.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.515 1.135 . . . . 0.0 109.309 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 73' ' ' SER . 10.2 tttt -121.67 -49.79 2.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.51 -46.79 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.338 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.403 HG22 ' HB2' ' A' ' 34' ' ' LEU . 63.0 t -68.96 -28.32 39.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.411 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.5 t -86.02 -39.2 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.573 1.171 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 13.0 t -58.2 -67.56 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.471 1.107 . . . . 0.0 110.002 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.467 ' CD1' ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -45.27 -38.2 5.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.475 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -61.8 -42.58 99.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 73' ' ' SER . 3.2 mtpm? -62.09 -51.2 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 39.6 t -53.04 -43.37 47.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.551 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 57.1 mt -58.55 -36.3 73.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.475 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -72.97 -51.3 27.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.7 OUTLIER -56.7 -62.43 1.74 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 109.331 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -46.64 -51.95 14.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.686 ' CH2' HG21 ' A' ' 59' ' ' VAL . 51.9 m0 -61.83 -30.01 70.55 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -54.95 -33.28 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.47 -35.44 21.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.61 HD12 ' HD1' ' A' ' 82' ' ' TRP . 27.4 mt -64.57 -54.77 26.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.123 . . . . 0.0 109.322 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.443 ' HG ' ' N ' ' A' ' 87' ' ' ASP . 0.1 OUTLIER -83.8 -53.15 5.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 0.0 109.313 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.443 ' N ' ' HG ' ' A' ' 86' ' ' LEU . 28.0 t0 37.95 59.36 1.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.411 ' C ' ' O ' ' A' ' 87' ' ' ASP . 0.1 OUTLIER -38.48 155.78 0.12 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.018 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 106.77 2.34 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.525 1.803 . . . . 0.0 110.951 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.81 158.65 44.37 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.343 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.0 t -87.78 141.39 28.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.381 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -156.7 162.05 39.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.391 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.38 157.08 47.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.03 121.31 1.05 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.539 1.149 . . . . 0.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' GLU . . . . . 0.427 ' HG2' ' N ' ' A' ' 96' ' ' ARG . 9.8 tt0 -151.63 146.11 25.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 0.757 . . . . 0.0 110.285 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' ARG . . . . . 0.427 ' N ' ' HG2' ' A' ' 95' ' ' GLU . 0.1 OUTLIER -134.32 93.46 3.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER 51.88 102.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 4.1 t -102.2 90.46 3.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.992 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -173.23 97.41 0.12 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.476 1.11 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.95 141.26 26.56 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.446 1.761 . . . . 0.0 111.032 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 3.3 m 54.51 90.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.997 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -128.13 81.13 2.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.022 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 O-C-N 124.518 1.136 . . . . 0.0 111.029 -179.97 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.0 t 48.5 95.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 110.027 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 29.5 t -106.16 148.21 28.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.001 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -68.61 131.96 26.79 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 8.5 t -107.35 139.03 42.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 0.0 110.032 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.96 -56.22 4.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.028 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -112.18 -97.23 2.33 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 1.4 ttp -99.8 -55.62 2.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 0.793 . . . . 0.0 111.001 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 152.6 122.62 0.95 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.606 HD21 ' O ' ' A' ' 44' ' ' GLN . 12.4 tp -109.47 -71.43 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 109.336 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.447 ' CG ' HD22 ' A' ' 49' ' ' LEU . 79.2 tt0 -42.21 -71.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 110.264 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.721 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -39.08 -40.99 0.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -70.26 -54.02 14.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.43 HD22 ' CE ' ' A' ' 45' ' ' MET . 58.6 mt -46.65 -39.41 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.721 HD12 ' HA ' ' A' ' 12' ' ' GLU . 2.4 mt -58.96 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.9 mtp85 -39.63 -38.55 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.477 ' HA ' HD22 ' A' ' 36' ' ' LEU . 6.3 mt -64.98 -64.75 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.438 ' HB2' ' CD1' ' A' ' 55' ' ' ILE . . . -47.64 -63.67 0.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 109.335 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -31.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -76.76 -54.03 7.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.325 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.489 ' O ' HG23 ' A' ' 25' ' ' VAL . 15.2 mt -56.56 -41.62 77.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.152 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -53.89 -59.87 4.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 20' ' ' LYS . 4.1 ptpt -55.84 -42.82 76.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.429 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 1.0 OUTLIER -57.06 -30.85 64.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.489 HG23 ' O ' ' A' ' 21' ' ' LEU . 56.1 t -81.61 -67.78 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 72.6 m -42.63 -52.02 5.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.97 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.7 mtp85 -66.07 -29.42 69.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 77.33 74.48 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.428 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.1 OUTLIER -141.85 -66.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 29' ' ' LYS . 43.1 p 36.54 52.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -83.56 -34.85 25.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 110.295 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -125.81 60.66 0.63 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.54 -34.13 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.764 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.577 ' HB2' HG22 ' A' ' 71' ' ' VAL . 13.6 tp -44.04 -67.22 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -40.04 -50.72 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 17' ' ' ILE . 25.0 mt -59.16 -48.3 82.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.486 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.0 mt -60.3 -40.67 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.368 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -52.1 -68.26 0.18 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -40.32 -45.57 2.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.544 HD11 HD11 ' A' ' 55' ' ' ILE . 95.1 mt -59.68 -52.2 66.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 28.0 t30 -58.35 -26.86 63.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.84 45.23 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.428 ' HB3' HD11 ' A' ' 10' ' ' LEU . 1.3 m -139.31 134.46 32.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 108.314 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.606 ' O ' HD21 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.29 73.19 0.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.811 ' CE ' HG21 ' A' ' 55' ' ' ILE . 60.3 tpp -65.89 153.13 42.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 111.008 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.424 ' N ' ' HG3' ' A' ' 45' ' ' MET . 0.3 OUTLIER -135.22 149.79 49.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.029 179.953 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.408 HD11 ' CB ' ' A' ' 85' ' ' LEU . 11.6 mm -53.74 -49.23 58.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.534 ' O ' HG23 ' A' ' 52' ' ' THR . 35.2 tt0 -53.53 -51.26 63.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.295 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.447 HD22 ' CG ' ' A' ' 11' ' ' GLU . 76.8 mt -61.69 -47.88 83.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.559 HD21 ' CD2' ' A' ' 82' ' ' TRP . 3.4 mt -43.39 -27.8 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 109.255 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.4 mt-30 -85.74 -53.26 5.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.297 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.534 HG23 ' O ' ' A' ' 48' ' ' GLN . 30.5 p -62.15 -58.36 8.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 60.1 p -65.61 -25.75 67.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.367 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.515 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.5 OUTLIER 50.28 33.03 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.303 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.811 HG21 ' CE ' ' A' ' 45' ' ' MET . 7.6 tp -67.86 -24.8 31.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.89 -49.19 72.92 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.515 HG12 ' O ' ' A' ' 54' ' ' ARG . 6.2 p -70.78 -36.05 63.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 0.784 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.762 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -55.76 -59.02 5.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.268 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.642 HG21 ' CH2' ' A' ' 82' ' ' TRP . 65.7 t -47.85 -66.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 t-20 -44.62 -49.61 10.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.7 -28.28 5.12 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.44 1.088 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.5 t -88.61 -56.64 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.527 0.781 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.2 ttt-85 -49.28 -22.09 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -52.62 6.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 46.6 m80 -89.82 18.12 5.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.628 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.508 ' N ' ' O ' ' A' ' 62' ' ' VAL . 11.3 t -123.04 134.16 54.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 108.274 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 75.0 p -116.66 -2.22 11.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.015 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' ASP . . . . . 0.416 ' CB ' ' HB ' ' A' ' 71' ' ' VAL . 52.6 m-20 -52.83 -174.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 73' ' ' SER . 13.8 mttp -112.32 -69.94 0.84 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.14 -41.35 97.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.577 HG22 ' HB2' ' A' ' 34' ' ' LEU . 3.5 t -66.41 -31.07 51.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.451 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.6 t -85.47 -28.12 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.356 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.1 OUTLIER -66.04 -58.89 4.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.958 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.505 HD22 ' CD1' ' A' ' 34' ' ' LEU . 0.9 OUTLIER -51.4 -46.2 62.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.658 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -53.08 -39.16 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.451 ' HD2' HG12 ' A' ' 72' ' ' VAL . 1.8 mtpm? -66.63 -56.88 8.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 40.6 t -48.26 -40.92 10.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.482 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 77.4 mt -60.67 -34.7 74.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.658 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -74.86 -45.46 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.475 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 8.6 tttt -65.28 -64.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -41.94 -54.58 3.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.659 ' HA ' HD12 ' A' ' 85' ' ' LEU . 41.3 m0 -58.23 -41.71 84.71 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.01 -59.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.56 -53.12 7.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.659 HD12 ' HA ' ' A' ' 82' ' ' TRP . 35.8 mt -46.45 -51.16 15.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.096 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.36 -46.26 89.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -52.98 -47.39 68.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.328 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -128.07 84.06 64.35 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.997 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 57.41 4.56 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.458 1.767 . . . . 0.0 110.961 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' ARG . . . . . 0.466 ' O ' ' C ' ' A' ' 91' ' ' THR . 4.0 ttp180 73.23 150.44 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 110.296 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.633 ' O ' HG23 ' A' ' 91' ' ' THR . 9.5 t 32.8 89.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.407 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 22.6 m -57.68 157.55 7.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.383 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 5.9 tttt 66.34 126.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -106.58 -64.78 0.62 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 61.41 154.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 0.771 . . . . 0.0 110.275 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.91 101.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 21.4 tt0 -168.49 125.56 1.04 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 27.6 p -44.81 110.13 0.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.022 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -106.71 120.31 6.22 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.537 1.148 . . . . 0.0 111.03 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 175.44 11.24 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.502 1.791 . . . . 0.0 110.986 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 31.0 p -146.98 169.61 18.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.003 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 11.3 m 65.75 165.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 109.987 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 -179.99 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.5 m 70.4 -61.29 0.47 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 0.776 . . . . 0.0 110.004 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 27.9 t 42.87 80.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.971 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.81 -127.77 3.25 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 55.41 96.79 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 0.757 . . . . 0.0 110.018 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 19.2 t -172.53 123.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 0.0 110.005 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.23 125.9 5.65 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.142 . . . . 0.0 110.965 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.6 mmt -134.26 105.88 6.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 0.786 . . . . 0.0 110.953 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.13 -155.59 29.42 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.546 ' CD2' HD12 ' A' ' 14' ' ' LEU . 0.7 OUTLIER -100.5 -68.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 0.75 . . . . 0.0 109.338 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.645 ' OE2' HD23 ' A' ' 49' ' ' LEU . 5.6 tt0 -38.86 -63.42 0.53 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 110.283 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -48.65 -36.26 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 tt0 -74.2 -56.11 5.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.576 HD22 ' CE ' ' A' ' 45' ' ' MET . 77.7 mt -47.86 -44.1 28.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.459 ' HG ' HG22 ' A' ' 53' ' ' THR . 3.6 mt -63.99 -49.03 74.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.33 -43.67 53.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.43 HG22 HD11 ' A' ' 55' ' ' ILE . 5.1 mt -62.3 -64.53 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.39 -62.04 0.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt -43.15 -47.86 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.545 ' HE3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -58.97 -53.73 55.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.515 ' O ' HG23 ' A' ' 25' ' ' VAL . 79.0 mt -58.52 -62.93 1.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -39.32 -47.29 1.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttmt -61.33 -57.56 11.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.418 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -45.44 -49.15 13.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.515 HG23 ' O ' ' A' ' 21' ' ' LEU . 24.7 t -56.07 -52.77 46.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.92 -44.49 74.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.042 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.5 mtp-105 -79.98 3.4 20.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.312 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.01 64.41 0.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.4 -59.62 0.96 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.84 77.14 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.357 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -101.05 -54.18 2.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.926 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -101.06 52.73 0.89 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -48.12 17.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 34' ' ' LEU . 8.3 tp -42.01 -65.72 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -41.25 -49.38 3.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.545 HD11 ' HE3' ' A' ' 20' ' ' LYS . 42.6 mt -61.41 -54.07 48.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.7 mt -52.76 -46.02 67.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.43 ' O ' ' N ' ' A' ' 41' ' ' ASN . 64.4 mttt -49.26 -68.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt -40.2 -49.17 2.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.715 HD11 HD11 ' A' ' 55' ' ' ILE . 90.0 mt -57.61 -48.28 79.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ASN . . . . . 0.435 ' N ' HD21 ' A' ' 78' ' ' LEU . 11.9 t30 -62.44 -28.35 69.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -108.59 41.15 1.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -135.85 138.27 42.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -74.99 72.71 2.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.675 ' CE ' HG21 ' A' ' 55' ' ' ILE . 49.2 tpp -65.72 154.17 39.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.966 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.963 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.2 m -139.76 171.05 14.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.968 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.773 HG13 HD23 ' A' ' 85' ' ' LEU . 49.2 mt -67.49 -59.91 3.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 15.1 tt0 -48.71 -51.94 26.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.963 HD12 ' HB2' ' A' ' 46' ' ' SER . 8.8 mt -60.56 -50.51 73.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.791 ' CD1' HD22 ' A' ' 85' ' ' LEU . 0.5 OUTLIER -40.8 -32.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 89.2 mt-30 -79.07 -60.62 2.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.335 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.1 p -53.02 -49.34 66.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.461 ' H ' ' HG1' ' A' ' 53' ' ' THR . 64.8 p -73.62 -28.17 61.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.423 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.586 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.24 32.03 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.715 HD11 HD11 ' A' ' 40' ' ' LEU . 4.6 tp -69.35 -23.72 26.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.254 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -53.12 -46.55 62.04 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.586 HG12 ' O ' ' A' ' 54' ' ' ARG . 13.6 p -76.37 -28.96 18.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.515 0.774 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.792 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -61.04 -55.8 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.696 HG21 ' CH2' ' A' ' 82' ' ' TRP . 75.9 t -56.42 -64.28 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 24.9 t-20 -43.33 -50.44 6.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.46 -33.7 8.64 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -81.84 -55.25 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.776 . . . . 0.0 109.283 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.431 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 54.5 ttt-85 -49.92 -20.59 0.94 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.402 ' N ' ' C ' ' A' ' 62' ' ' VAL . 3.8 tttt -97.64 -40.44 8.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 4.4 m80 -87.83 16.5 5.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.573 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.456 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -153.66 128.68 9.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.517 1.135 . . . . 0.0 108.313 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 67' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 68' ' ' ASP . 0.6 OUTLIER -110.23 17.91 20.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.158 . . . . 0.0 109.977 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 68' ' ' ASP . . . . . 0.406 ' O ' ' O ' ' A' ' 67' ' ' SER . 3.1 m-20 -55.77 -166.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.4 OUTLIER -113.82 -72.58 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 179.948 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -62.44 -52.35 63.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.31 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 78.3 t -58.89 -30.79 43.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.83 -26.87 7.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' LYS . 1.4 t -67.85 -63.3 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.007 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.416 ' HA ' HD12 ' A' ' 74' ' ' LEU . 1.0 OUTLIER -47.88 -48.5 31.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.428 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -47.25 -45.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.431 ' CG ' ' HD2' ' A' ' 63' ' ' ARG . 4.9 mtpm? -66.92 -52.08 47.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 74.6 t -41.92 -42.53 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.435 HD21 ' N ' ' A' ' 41' ' ' ASN . 78.1 mt -62.39 -54.44 40.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.428 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.6 mp -53.98 -42.35 53.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.339 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -58.22 -59.22 5.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 31.6 m-80 -59.02 -41.76 88.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.696 ' CH2' HG21 ' A' ' 59' ' ' VAL . 53.8 m0 -69.73 -13.93 62.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.486 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.3 OUTLIER -66.53 -55.56 14.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.412 ' O ' ' C ' ' A' ' 85' ' ' LEU . 2.0 mpt_? -47.44 -51.55 19.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.261 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.791 HD22 ' CD1' ' A' ' 50' ' ' LEU . 6.7 mp -39.73 -59.73 1.1 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 109.266 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.557 HD12 ' O ' ' A' ' 82' ' ' TRP . 1.0 OUTLIER -72.05 -59.81 2.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 109.254 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.408 ' C ' ' O ' ' A' ' 86' ' ' LEU . 20.1 t70 39.88 54.12 2.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -171.16 158.79 5.17 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 110.008 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 148.16 34.96 Favored 'Trans proline' 0 C--N 1.361 1.211 0 O-C-N 124.461 1.769 . . . . 0.0 111.011 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' ARG . . . . . 0.589 ' O ' HG22 ' A' ' 91' ' ' THR . 7.7 ttt180 -173.69 94.02 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 110.246 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.589 HG22 ' O ' ' A' ' 90' ' ' ARG . 15.0 t 45.86 -171.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 110.412 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 92' ' ' THR . . . . . 0.535 ' O ' HG23 ' A' ' 92' ' ' THR . 8.7 t -173.73 62.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 110.41 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -103.8 160.04 15.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -139.93 -137.21 3.45 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -152.13 170.83 19.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 0.752 . . . . 0.0 110.299 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.25 136.99 6.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.268 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.56 -59.74 3.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 110.261 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 62.07 143.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.986 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -117.05 152.58 17.76 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.439 1.087 . . . . 0.0 110.998 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 162.11 37.78 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.54 1.81 . . . . 0.0 111.042 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 54.6 p -126.7 136.54 52.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 1.102 . . . . 0.0 110.003 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 1.7 m -155.5 152.18 28.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.972 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.453 1.096 . . . . 0.0 111.03 179.946 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.035 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m 59.38 113.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 0.781 . . . . 0.0 110.037 -179.934 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 63.1 p -172.08 156.67 4.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.984 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.7 -135.03 11.92 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 0.0 110.952 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -146.51 160.43 42.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.753 . . . . 0.0 109.98 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.1 p -65.53 157.23 30.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.018 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 142.95 -108.92 0.54 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -144.63 147.46 33.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 0.736 . . . . 0.0 111.028 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -175.08 -141.65 3.77 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.454 1.097 . . . . 0.0 111.03 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.995 HD21 ' O ' ' A' ' 43' ' ' CYS . 12.9 tp -107.9 -64.8 1.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.662 ' O ' HD12 ' A' ' 15' ' ' LEU . 23.7 tt0 -38.09 -36.74 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.316 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -64.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.747 ' CD ' HD12 ' A' ' 10' ' ' LEU . 3.6 pt-20 -46.23 -33.67 3.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.432 HD22 ' CE ' ' A' ' 45' ' ' MET . 46.3 mt -68.71 -55.92 9.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.132 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.662 HD12 ' O ' ' A' ' 11' ' ' GLU . 5.3 mt -53.07 -42.18 65.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -57.74 -42.77 84.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.696 HG23 ' HB3' ' A' ' 36' ' ' LEU . 5.7 mt -65.84 -63.25 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.415 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -40.05 -60.44 1.04 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -43.07 11.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' ILE . 1.7 mtpt -63.32 -51.04 67.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.567 HD21 ' HB2' ' A' ' 36' ' ' LEU . 82.0 mt -59.98 -62.09 2.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -44.59 -39.65 5.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -65.11 -61.41 2.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -43.04 -53.85 4.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.035 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 57.9 t -53.36 -61.62 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 3.3 m -42.45 -56.84 2.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.1 mtm180 -64.49 -26.67 68.53 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.35 64.88 0.21 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.4 ' C ' ' OG1' ' A' ' 30' ' ' THR . 0.0 OUTLIER -134.19 -59.75 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.4 ' OG1' ' C ' ' A' ' 29' ' ' LYS . 17.2 p 45.84 93.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.407 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.61 -46.94 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 110.263 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -120.14 54.3 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.507 1.129 . . . . 0.0 110.984 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -83.06 -35.45 25.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 0.776 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 18.4 tp -51.26 -51.55 53.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -52.7 -52.23 56.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.696 ' HB3' HG23 ' A' ' 17' ' ' ILE . 16.4 mt -57.85 -47.68 81.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.412 ' O ' HD11 ' A' ' 78' ' ' LEU . 17.5 mt -60.29 -41.12 92.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.512 ' O ' ' CB ' ' A' ' 41' ' ' ASN . 15.5 mttt -53.97 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.6 mmtm -47.55 -52.17 18.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.329 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.643 HD11 HD11 ' A' ' 55' ' ' ILE . 87.5 mt -49.98 -29.35 8.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.266 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ASN . . . . . 0.512 ' CB ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t-20 -63.38 -56.59 15.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -105.9 58.59 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.995 ' O ' HD21 ' A' ' 10' ' ' LEU . 21.1 p -119.0 -1.19 11.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 108.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.501 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 1.8 tt0 54.82 34.55 22.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.271 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.469 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 49.5 tpp -40.69 155.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.596 ' O ' HD12 ' A' ' 50' ' ' LEU . 21.4 m -132.15 171.81 13.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.604 HD11 ' O ' ' A' ' 85' ' ' LEU . 10.0 mt -71.01 -50.55 41.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.246 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.48 ' O ' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -54.28 -51.6 64.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.331 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 51' ' ' GLN . 22.4 mt -61.45 -45.88 92.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.596 HD12 ' O ' ' A' ' 46' ' ' SER . 3.7 mt -47.07 -25.63 0.88 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.405 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.1 mt-30 -86.32 -48.67 8.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.48 HG23 ' O ' ' A' ' 48' ' ' GLN . 40.2 p -66.45 -57.99 6.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 110.407 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 63.6 p -63.76 -32.94 74.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.397 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.823 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.6 mmt180 55.2 33.59 20.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.643 HD11 HD11 ' A' ' 40' ' ' LEU . 2.9 tp -67.43 -23.83 30.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -50.27 -42.29 41.19 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.823 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.2 p -74.8 -33.03 29.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -59.75 -69.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.71 HG21 ' CH2' ' A' ' 82' ' ' TRP . 44.3 t -43.89 -63.86 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.7 t-20 -41.08 -49.57 3.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 61' ' ' GLY . . . . . 0.489 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.79 -39.57 6.25 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.481 1.113 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.466 ' O ' ' N ' ' A' ' 66' ' ' CYS . 11.7 t -78.06 -40.54 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -67.2 -15.06 63.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.333 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -106.39 -50.42 3.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.489 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.3 m-70 -73.16 -44.11 60.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.092 . . . . 0.0 109.573 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.466 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.8 OUTLIER -93.79 126.21 38.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 108.276 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -107.14 16.13 24.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.999 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -56.49 -166.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.3 OUTLIER -121.08 -49.73 2.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.332 179.939 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -74.84 -45.31 44.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.274 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 61.9 t -72.26 -26.85 25.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.58 ' O ' ' HB3' ' A' ' 75' ' ' ALA . 2.2 t -85.79 -53.02 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 15.4 t -38.21 -66.82 0.23 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.985 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.486 HD23 ' HA ' ' A' ' 74' ' ' LEU . 2.5 mt -50.94 -47.32 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 72' ' ' VAL . . . -46.42 -47.54 18.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 5.3 mtmp? -62.46 -52.64 62.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.5 t -51.98 -42.63 34.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.118 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.412 HD11 ' O ' ' A' ' 37' ' ' LEU . 66.8 mt -59.62 -34.65 73.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.53 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -74.08 -49.78 31.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 83' ' ' LYS . 3.1 tttt -58.07 -63.58 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -41.92 -48.93 4.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.71 ' CH2' HG21 ' A' ' 59' ' ' VAL . 49.9 m0 -65.19 -42.8 93.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 107.985 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -52.15 -21.56 3.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.6 ttt180 -90.14 -31.97 16.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 110.314 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.604 ' O ' HD11 ' A' ' 47' ' ' ILE . 32.7 mt -56.75 -49.45 75.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -60.94 -49.5 77.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -76.46 87.68 3.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 6.6 m -71.69 147.42 91.98 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 131.8 14.72 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.518 1.799 . . . . 0.0 111.028 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' ARG . . . . . 0.635 ' O ' HG22 ' A' ' 91' ' ' THR . 6.6 ptt180 178.16 145.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.635 HG22 ' O ' ' A' ' 90' ' ' ARG . 9.3 t 47.73 -173.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 110.465 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 18.5 m 56.05 99.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 110.416 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -103.34 2.8 34.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -113.62 94.95 0.73 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.461 1.101 . . . . 0.0 110.99 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -161.44 125.11 3.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 0.743 . . . . 0.0 110.278 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -172.48 127.0 0.52 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -164.55 97.23 0.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 91.7 p -133.32 125.4 29.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.005 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -62.75 146.62 50.11 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.496 1.122 . . . . 0.0 111.024 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -177.42 3.45 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.495 1.787 . . . . 0.0 111.034 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 4.0 m 61.48 141.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.972 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 175.84 -59.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.989 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.464 1.103 . . . . 0.0 111.028 179.974 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.2 m 60.12 156.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 0.772 . . . . 0.0 110.01 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -129.32 159.25 36.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.998 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.64 -75.15 0.43 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.509 1.13 . . . . 0.0 110.969 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.9 m 44.09 81.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 0.0 110.028 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -119.21 86.85 2.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.033 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 121.87 179.08 15.9 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 110.995 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -113.08 146.39 39.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 110.996 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -157.24 -125.26 0.84 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.56 1.162 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.502 HD11 ' HB3' ' A' ' 43' ' ' CYS . 9.5 tp -103.23 -56.85 2.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 0.73 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.498 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 17.6 tt0 -47.54 -57.69 5.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.1 mp0 -55.23 -29.2 57.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.49 -44.9 23.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 110.332 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.553 HD22 ' HE1' ' A' ' 45' ' ' MET . 87.8 mt -57.39 -52.76 64.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.459 ' HG ' HG22 ' A' ' 53' ' ' THR . 1.3 mt -55.05 -44.96 75.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.75 -45.48 74.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.546 HG22 HD11 ' A' ' 55' ' ' ILE . 5.0 mt -62.41 -63.6 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.551 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -40.86 -63.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -40.67 -47.11 2.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.0 mttp -59.79 -55.44 34.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.596 ' O ' HG23 ' A' ' 25' ' ' VAL . 58.8 mt -55.55 -61.56 2.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -43.24 -49.38 6.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -55.37 -62.38 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -45.16 -62.02 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.7 HG13 ' CG ' ' A' ' 65' ' ' HIS . 18.3 t -46.79 -48.09 7.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.283 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.93 -53.28 34.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.004 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' LYS . 9.1 mmt180 -85.55 12.56 8.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' ARG . 2.3 ttpt 40.42 65.39 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -162.01 84.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.499 HG21 HG13 ' A' ' 62' ' ' VAL . 21.7 p -84.93 -77.6 0.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 40.65 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.42 ' N ' ' C ' ' A' ' 30' ' ' THR . . . 177.3 37.18 0.06 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.67 -26.5 16.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 38' ' ' LYS . 12.8 tp -54.92 -52.95 61.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.53 -46.37 66.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.476 ' HB2' HD21 ' A' ' 21' ' ' LEU . 22.6 mt -64.73 -48.63 73.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 8.1 mt -60.73 -30.49 70.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 34' ' ' LEU . 35.5 mttt -64.04 -64.92 0.76 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.2 mmtt -43.59 -47.94 7.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.705 HD11 HD11 ' A' ' 55' ' ' ILE . 90.1 mt -55.95 -50.78 69.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 17.2 t30 -58.85 -23.21 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -114.5 38.47 3.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 110.009 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.502 ' HB3' HD11 ' A' ' 10' ' ' LEU . 4.2 m -135.4 132.13 37.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 108.256 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.29 74.44 0.35 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.74 ' CE ' HG21 ' A' ' 55' ' ' ILE . 58.5 tpp -65.57 152.24 44.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.422 ' OG ' HD12 ' A' ' 49' ' ' LEU . 2.4 p -134.06 162.5 31.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 54.0 mt -63.74 -45.19 97.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.633 ' O ' HG23 ' A' ' 52' ' ' THR . 35.0 tt0 -60.81 -45.72 93.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.498 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 95.5 mt -70.17 -37.21 75.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.577 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.6 OUTLIER -54.46 -27.17 35.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.152 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -87.43 -63.86 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.564 1.165 . . . . 0.0 110.253 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 48' ' ' GLN . 67.4 p -44.98 -57.31 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.459 HG22 ' HG ' ' A' ' 15' ' ' LEU . 19.4 p -69.41 -36.3 76.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.8 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 62.13 35.39 15.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.74 HG21 ' CE ' ' A' ' 45' ' ' MET . 1.6 tp -68.09 -14.3 18.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -63.97 -29.23 74.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.8 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.7 p -91.36 -27.86 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 0.776 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.669 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -65.09 -58.55 5.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.623 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.4 t -51.66 -67.59 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 59' ' ' VAL . 20.8 t-20 -39.89 -57.55 1.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.62 -45.83 1.49 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.669 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.5 t -67.16 -50.99 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.566 0.804 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.519 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.0 OUTLIER -46.47 -21.57 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 62' ' ' VAL . 1.1 tttt -101.4 -39.76 7.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.7 ' CG ' HG13 ' A' ' 25' ' ' VAL . 5.9 m80 -88.06 18.15 4.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.623 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.512 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.5 OUTLIER -151.58 163.86 38.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 108.29 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.6 38.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 68' ' ' ASP . . . . . 0.411 ' O ' ' HB2' ' A' ' 69' ' ' LYS . 5.1 m-20 -85.93 11.02 12.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.411 ' HB2' ' O ' ' A' ' 68' ' ' ASP . 13.3 mmtt 70.45 -58.03 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 109.343 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -67.43 -53.65 27.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.294 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 10.0 t -58.07 -28.48 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.153 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.474 HG22 ' HA ' ' A' ' 63' ' ' ARG . 2.3 t -83.69 -51.57 14.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 8.6 t -39.84 -63.81 0.55 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.975 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.463 HD12 ' HA ' ' A' ' 74' ' ' LEU . 2.3 tp -50.29 -51.18 47.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.53 ' O ' HD12 ' A' ' 79' ' ' ILE . . . -47.45 -44.35 24.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -60.24 -53.79 53.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 41.0 t -50.45 -39.67 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.543 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 75.8 mt -69.63 -26.73 64.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.53 HD12 ' O ' ' A' ' 75' ' ' ALA . 0.8 OUTLIER -81.86 -31.43 10.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.473 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.3 tttm -82.87 -66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -40.49 -42.01 1.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.702 ' CH2' HG23 ' A' ' 55' ' ' ILE . 41.6 m0 -69.19 -48.55 61.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.31 -58.33 1.54 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 1.8 mtp85 -37.54 -54.85 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 110.355 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.604 HD12 ' HA ' ' A' ' 82' ' ' TRP . 20.2 mt -40.1 -56.38 1.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.2 mt -73.78 -59.62 2.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 86' ' ' LEU . 18.6 t0 39.83 59.32 1.92 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 90.0 p -122.02 151.88 58.98 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.996 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 129.78 12.68 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.52 1.8 . . . . 0.0 110.992 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -160.2 -177.8 6.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 33.8 p -90.48 139.0 31.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.415 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 5.5 t -100.6 141.5 33.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 110.416 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 66.49 154.38 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.35 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -108.13 -114.92 3.84 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.482 1.114 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -179.24 163.41 1.28 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 0.762 . . . . 0.0 110.323 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.5 128.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 110.33 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -164.57 137.47 4.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 82.8 p -167.01 164.42 15.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 110.014 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -140.63 116.2 1.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.458 1.098 . . . . 0.0 111.047 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 161.87 37.89 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -173.12 164.17 4.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 109.996 -179.921 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 3.6 t 65.24 170.43 0.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 109.946 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.494 1.121 . . . . 0.0 110.973 179.979 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -87.96 -59.95 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 0.0 110.018 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 77.4 p -161.15 163.54 31.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.999 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 154.21 -147.69 17.27 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.525 1.141 . . . . 0.0 111.008 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 33.4 t -88.84 166.17 14.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 109.942 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 47.8 t -117.94 153.11 34.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.014 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -171.19 -140.54 3.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.119 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 48.6 mtp -146.11 116.09 7.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 0.741 . . . . 0.0 111.013 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -124.01 -170.23 13.26 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.442 1.089 . . . . 0.0 110.997 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 6.6 tp -105.9 -69.93 0.8 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 0.756 . . . . 0.0 109.319 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.706 ' HB2' HD22 ' A' ' 49' ' ' LEU . 43.3 tt0 -38.3 -68.36 0.16 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.737 ' HA ' HD12 ' A' ' 15' ' ' LEU . 6.2 pt-20 -37.43 -46.33 0.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.12 -52.38 28.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.323 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.592 HD22 ' CE ' ' A' ' 45' ' ' MET . 62.7 mt -41.4 -42.93 2.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.737 HD12 ' HA ' ' A' ' 12' ' ' GLU . 1.4 mt -57.83 -63.8 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.19 -41.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.425 ' HA ' HD22 ' A' ' 36' ' ' LEU . 7.2 mt -61.79 -59.6 4.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -47.16 -62.61 1.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -45.59 -44.02 12.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -61.23 -39.72 91.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.275 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 24' ' ' MET . 89.7 mt -74.17 -62.87 1.36 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.271 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.0 mm-40 -40.95 -40.98 1.52 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 ttpt -56.69 -47.32 80.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.722 ' CB ' HG22 ' A' ' 30' ' ' THR . 34.2 mtt -57.16 -53.54 56.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 21.4 t -56.91 -48.19 81.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 13.2 m -55.74 -50.08 71.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.959 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 29.5 mmt180 -86.04 11.31 11.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.363 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 24' ' ' MET . 1.5 tmtt? 41.31 68.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.145 . . . . 0.0 109.288 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -173.5 96.17 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.747 HG21 HG13 ' A' ' 62' ' ' VAL . 61.3 p -109.67 98.63 7.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.423 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.39 -73.72 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -84.28 52.14 4.67 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.29 -38.25 17.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 0.736 . . . . 0.0 109.297 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.425 HD12 ' HA ' ' A' ' 34' ' ' LEU . 12.3 tp -49.36 -64.99 0.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -40.62 -50.27 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.449 ' HB2' HD21 ' A' ' 21' ' ' LEU . 34.4 mt -58.87 -51.56 69.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.12 . . . . 0.0 109.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.502 HD22 ' HA ' ' A' ' 75' ' ' ALA . 17.0 mt -57.08 -40.78 77.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 71.8 mttt -52.75 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.4 mptt -43.53 -58.18 2.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.61 HD11 HD11 ' A' ' 55' ' ' ILE . 61.5 mt -42.82 -43.87 4.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ASN . . . . . 0.431 ' N ' HD21 ' A' ' 78' ' ' LEU . 41.5 t30 -63.59 -51.22 66.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -88.49 47.58 1.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 109.977 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -139.3 143.83 38.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.288 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.0 70.96 6.68 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.599 ' CE ' HG21 ' A' ' 55' ' ' ILE . 52.0 tpp -70.49 150.93 45.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.617 ' OG ' HD12 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -137.27 172.17 13.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.155 . . . . 0.0 109.984 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.58 HD11 HD12 ' A' ' 86' ' ' LEU . 9.9 mm -69.18 -56.8 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.56 1.162 . . . . 0.0 109.351 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -50.25 -52.69 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.706 HD22 ' HB2' ' A' ' 11' ' ' GLU . 92.2 mt -61.79 -46.82 87.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.255 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.942 HD13 HD11 ' A' ' 86' ' ' LEU . 6.5 mt -42.33 -40.69 2.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -69.32 -65.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 64.3 p -46.54 -47.57 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 110.383 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.437 ' H ' ' HG1' ' A' ' 53' ' ' THR . 77.2 p -74.3 -33.86 63.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.447 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.469 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.5 mtt180 57.15 33.7 23.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.666 HG23 ' CH2' ' A' ' 82' ' ' TRP . 5.2 tp -73.33 -25.53 21.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.31 -38.37 68.31 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.469 HG12 ' O ' ' A' ' 54' ' ' ARG . 6.8 p -84.7 -29.69 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.84 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.01 -59.61 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.335 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.521 HG23 HG13 ' A' ' 55' ' ' ILE . 93.7 t -52.13 -63.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -46.91 -44.46 19.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -54.35 -27.88 41.72 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.84 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -86.8 -51.46 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 0.755 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.435 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 64.9 ttt-85 -55.95 -17.4 6.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.0 -29.37 18.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 46.7 m80 -113.07 18.43 18.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.559 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.551 ' N ' ' O ' ' A' ' 62' ' ' VAL . 10.4 t -119.93 123.56 43.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 108.312 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -96.9 -20.31 18.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.003 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -47.9 170.05 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 2.5 ptmt -111.36 -24.03 10.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 11.9 mp0 -92.68 -44.74 8.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.417 HG12 ' SG ' ' A' ' 66' ' ' CYS . 25.1 t -69.69 -24.85 27.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.499 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.56 -40.24 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 109.256 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -50.98 -65.73 0.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.982 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.488 HD23 ' HA ' ' A' ' 74' ' ' LEU . 5.2 mt -49.13 -48.7 44.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 0.0 109.356 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.502 ' HA ' HD22 ' A' ' 37' ' ' LEU . . . -45.02 -44.87 10.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.499 ' HD2' HG12 ' A' ' 72' ' ' VAL . 2.8 mtpm? -67.92 -52.18 39.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.417 ' C ' ' O ' ' A' ' 76' ' ' LYS . 76.5 t -39.31 -46.07 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.431 HD21 ' N ' ' A' ' 41' ' ' ASN . 87.7 mt -61.11 -54.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.247 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.465 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.6 mp -53.75 -43.3 55.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.3 OUTLIER -55.06 -60.91 2.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -59.89 -39.56 85.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.874 ' HA ' HD12 ' A' ' 85' ' ' LEU . 50.7 m0 -71.71 -9.22 57.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 107.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -73.55 -49.79 24.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.68 -15.43 62.79 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.273 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.874 HD12 ' HA ' ' A' ' 82' ' ' TRP . 24.2 mt -86.09 -60.17 2.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.942 HD11 HD13 ' A' ' 50' ' ' LEU . 6.9 mp -73.18 -56.32 5.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 83' ' ' LYS . 0.4 OUTLIER 39.13 30.55 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 1.15 . . . . 0.0 109.292 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 86' ' ' LEU . 11.6 t -56.13 142.93 65.23 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.011 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 155.86 43.08 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.518 1.799 . . . . 0.0 111.043 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 8.1 mtp180 -63.56 147.67 50.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.354 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.5 t -109.49 151.99 26.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.397 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 19.5 m -103.01 138.42 39.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -135.78 132.06 36.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -111.96 108.2 2.23 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.553 1.158 . . . . 0.0 111.008 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -97.99 162.34 13.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.547 0.792 . . . . 0.0 110.283 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.4 155.65 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -166.75 136.43 3.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.315 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 3.2 t -57.63 150.71 18.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 110.003 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -166.41 98.36 0.15 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.491 1.119 . . . . 0.0 111.002 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 179.78 5.76 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.52 1.8 . . . . 0.0 110.99 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.12 172.98 14.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.985 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 58.93 154.95 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.052 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 O-C-N 124.451 1.094 . . . . 0.0 110.955 -179.946 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 43.4 t -176.08 131.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 0.761 . . . . 0.0 109.991 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -145.85 -57.96 0.31 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.998 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.4 80.06 1.41 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 45.3 p -144.33 139.17 28.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 0.777 . . . . 0.0 109.939 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -98.29 102.71 14.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.996 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 117.68 -147.15 18.75 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 0.0 110.981 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 3.0 tmm? -103.29 115.32 30.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 0.0 111.018 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.74 -156.91 32.39 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.411 HD11 ' HB3' ' A' ' 43' ' ' CYS . 3.6 tp -99.57 -52.33 3.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 0.753 . . . . 0.0 109.285 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.564 ' HG2' HD11 ' A' ' 15' ' ' LEU . 11.0 tt0 -47.93 -65.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 13.9 mt-10 -47.77 -32.76 6.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 1.5 tp10 -74.23 -42.09 60.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.562 HD22 ' CE ' ' A' ' 45' ' ' MET . 90.0 mt -65.14 -49.84 68.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.564 HD11 ' HG2' ' A' ' 11' ' ' GLU . 2.6 mt -56.53 -43.07 79.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.27 -43.02 78.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 0.0 110.282 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.798 HG22 HD11 ' A' ' 55' ' ' ILE . 4.0 mt -60.52 -66.95 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 1.078 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -42.76 -60.47 1.56 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -43.26 -37.01 2.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.9 OUTLIER -69.95 -52.88 20.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.516 ' HG ' HD13 ' A' ' 36' ' ' LEU . 9.6 mt -59.47 -57.13 14.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -40.38 -36.93 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.59 -56.36 5.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.596 ' HB3' HG22 ' A' ' 30' ' ' THR . 0.4 OUTLIER -48.3 -42.65 31.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 110.994 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 78.3 t -63.38 -60.39 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 23.3 t -43.63 -49.52 7.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.006 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.65 -29.25 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 72.62 74.89 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.423 ' O ' ' C ' ' A' ' 30' ' ' THR . 4.6 mmtt -154.43 -56.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.606 HG21 HG13 ' A' ' 62' ' ' VAL . 76.5 p 37.03 90.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.366 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.4 mt-10 -111.24 -36.29 5.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -107.25 45.0 1.36 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.513 1.133 . . . . 0.0 111.021 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ALA . . . . . 0.534 ' HB3' HG13 ' A' ' 71' ' ' VAL . . . -75.1 -48.96 21.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.689 HD22 ' HE2' ' A' ' 38' ' ' LYS . 3.5 mt -40.49 -71.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.455 ' C ' ' O ' ' A' ' 34' ' ' LEU . 2.3 t0 -35.82 -49.13 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.516 HD13 ' HG ' ' A' ' 21' ' ' LEU . 61.5 mt -63.04 -54.92 30.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.258 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.44 ' CD1' ' O ' ' A' ' 71' ' ' VAL . 24.5 mt -54.27 -53.39 54.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.137 . . . . 0.0 109.28 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.689 ' HE2' HD22 ' A' ' 34' ' ' LEU . 4.4 mttm -45.31 -55.26 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -51.32 -53.5 35.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.501 HD11 HD11 ' A' ' 55' ' ' ILE . 78.4 mt -53.04 -47.9 68.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 10.6 t30 -62.25 -25.13 67.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.54 41.35 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.038 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.411 ' HB3' HD11 ' A' ' 10' ' ' LEU . 1.3 m -137.75 137.99 38.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 108.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -72.19 75.08 0.97 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.562 ' CE ' HD22 ' A' ' 14' ' ' LEU . 60.6 tpp -72.75 154.35 40.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.427 ' N ' ' HG3' ' A' ' 45' ' ' MET . 3.3 m -140.97 160.93 39.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.011 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 46.7 mt -56.84 -60.95 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -49.9 -54.25 20.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.51 HD21 ' OE1' ' A' ' 11' ' ' GLU . 34.5 mt -56.7 -49.83 73.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.614 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.3 OUTLIER -40.97 -43.31 2.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 23.8 mt-30 -68.65 -65.65 0.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.256 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 52' ' ' THR . 61.8 p -45.47 -42.54 10.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 67.4 p -78.67 -32.1 46.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.409 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.546 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 55.65 30.51 15.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 1.078 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.6 tp -71.65 -23.63 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.88 -43.61 81.65 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.546 HG12 ' O ' ' A' ' 54' ' ' ARG . 3.0 p -74.38 -35.38 39.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 0.761 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.849 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -58.33 -60.74 3.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.712 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.6 t -47.46 -64.38 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -48.19 -46.94 35.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.19 -30.52 24.53 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.849 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -85.8 -52.84 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.5 ttt-85 -53.72 -19.26 3.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.65 -24.11 21.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 40.8 m80 -117.39 18.1 14.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.568 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.544 ' N ' ' O ' ' A' ' 62' ' ' VAL . 6.4 t -120.85 122.83 41.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 108.314 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -103.35 -1.24 28.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -60.61 -176.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.1 . . . . 0.0 109.263 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.74 -56.87 2.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -71.19 -49.74 40.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.337 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.534 HG13 ' HB3' ' A' ' 33' ' ' ALA . 14.1 t -59.29 -27.04 35.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.421 ' CG1' ' HE3' ' A' ' 76' ' ' LYS . 2.9 t -88.91 -40.88 13.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -51.55 -52.23 48.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.996 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.478 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.4 tp -59.64 -57.4 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.702 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -41.81 -38.0 1.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.421 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 27.2 mttm -68.22 -56.72 7.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 26.3 t -49.0 -42.69 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.7 mt -57.98 -39.28 77.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.702 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.5 mp -68.35 -46.35 80.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.0 OUTLIER -65.5 -66.84 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.3 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -40.42 -35.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 109.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.856 ' HA ' HD12 ' A' ' 85' ' ' LEU . 45.1 m0 -77.82 -50.11 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.5 OUTLIER -41.9 -55.94 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 63.4 mtt-85 -41.45 -50.23 3.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.856 HD12 ' HA ' ' A' ' 82' ' ' TRP . 11.4 mt -47.92 -59.05 3.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 1.1 mt -62.44 -56.27 19.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 12.2 t70 -41.05 -59.06 1.57 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -39.89 141.57 0.76 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.963 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 81.67 2.17 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.459 1.768 . . . . 0.0 111.005 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -154.29 110.75 3.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 110.286 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 26.1 p -125.9 144.27 50.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.418 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 9.3 t -120.92 144.89 48.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.429 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.64 161.39 39.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.319 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -114.74 -75.56 0.64 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -64.4 137.97 58.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.767 . . . . 0.0 110.245 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.78 138.24 57.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.348 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -139.35 83.31 1.93 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.321 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.87 171.39 5.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 110.028 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -164.06 156.27 28.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.528 1.142 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 149.65 37.16 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.479 1.778 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -158.5 126.87 5.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.012 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -111.77 16.02 20.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 110.024 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 110.945 -179.99 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.5 m -134.92 118.93 17.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 110.007 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.42 137.76 57.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.003 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 158.32 116.88 0.49 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.46 1.1 . . . . 0.0 110.963 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.4 p -177.14 165.44 2.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 0.77 . . . . 0.0 110.017 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.5 m -110.95 156.93 20.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 75.25 75.34 0.83 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.51 1.131 . . . . 0.0 110.941 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.9 137.77 57.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 0.77 . . . . 0.0 111.027 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 150.2 79.76 0.03 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.511 1.132 . . . . 0.0 111.006 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.719 ' CD2' HD13 ' A' ' 49' ' ' LEU . 0.4 OUTLIER -105.55 -69.09 0.83 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 0.769 . . . . 0.0 109.324 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.614 ' OE1' HD23 ' A' ' 49' ' ' LEU . 29.8 tt0 -38.48 -61.16 0.72 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.264 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.762 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -46.4 -57.41 4.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.8 -47.46 80.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.422 ' CD2' ' CD2' ' A' ' 40' ' ' LEU . 53.8 mt -50.81 -49.54 58.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.762 HD12 ' HA ' ' A' ' 12' ' ' GLU . 2.8 mt -52.2 -63.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LEU . 7.1 mtp180 -38.15 -48.36 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 9.5 mt -61.54 -55.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.3 -48.17 62.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.343 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.99 -39.6 90.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 mtpp -67.56 -43.57 80.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.46 ' O ' HG23 ' A' ' 25' ' ' VAL . 94.4 mt -66.51 -64.02 0.95 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -40.58 -46.11 2.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -54.04 -65.55 0.55 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -39.53 -56.95 1.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 110.951 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.46 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.7 t -45.2 -52.33 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 17.6 t -47.64 -55.81 8.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.002 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.84 -23.89 65.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.256 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.6 OUTLIER 67.78 68.91 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.79 -52.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 36.4 p 38.41 84.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.343 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.49 -49.65 3.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -98.9 41.68 2.17 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.492 1.12 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -75.93 -43.67 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 0.751 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.688 HD22 ' HE3' ' A' ' 38' ' ' LYS . 1.3 mt -43.09 -71.51 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.43 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.0 t70 -36.92 -47.4 0.7 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.431 ' HB2' HD21 ' A' ' 21' ' ' LEU . 51.5 mt -63.23 -51.94 64.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' A' ' 34' ' ' LEU . 12.5 mt -56.8 -51.04 70.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.688 ' HE3' HD22 ' A' ' 34' ' ' LEU . 15.8 mttt -45.59 -55.0 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.81 -41.39 57.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.485 HD11 HD11 ' A' ' 55' ' ' ILE . 87.3 mt -68.62 -46.23 69.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ASN . . . . . 0.43 ' N ' HD21 ' A' ' 78' ' ' LEU . 20.8 t30 -53.07 -21.07 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -123.87 44.37 2.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.049 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 13.0 p -122.12 150.52 42.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 108.316 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -84.08 49.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.753 ' HE1' HG21 ' A' ' 55' ' ' ILE . 38.4 tpp -48.9 157.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.889 ' HB2' HD12 ' A' ' 49' ' ' LEU . 8.9 m -151.77 163.91 38.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.9 mt -59.89 -55.87 21.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.449 ' O ' HG23 ' A' ' 52' ' ' THR . 0.2 OUTLIER -52.57 -53.85 40.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.889 HD12 ' HB2' ' A' ' 46' ' ' SER . 6.5 mt -60.42 -49.06 79.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.309 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.471 HD21 ' CD2' ' A' ' 82' ' ' TRP . 1.0 OUTLIER -42.41 -29.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -83.51 -59.06 2.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.449 HG23 ' O ' ' A' ' 48' ' ' GLN . 46.0 p -53.53 -49.97 66.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.406 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 72.8 p -73.37 -34.07 65.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.593 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.6 OUTLIER 58.24 35.0 24.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.345 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.753 HG21 ' HE1' ' A' ' 45' ' ' MET . 5.4 tp -72.04 -27.21 26.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -51.02 -41.44 45.67 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.504 1.128 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.593 HG12 ' O ' ' A' ' 54' ' ' ARG . 8.6 p -80.93 -31.28 12.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.767 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -59.57 -53.68 55.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.657 HG21 ' CH2' ' A' ' 82' ' ' TRP . 58.9 t -57.03 -64.43 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 t-20 -43.27 -51.89 6.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -44.04 -37.96 4.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.499 1.125 . . . . 0.0 110.961 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.767 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -80.68 -54.63 10.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 0.77 . . . . 0.0 109.34 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.426 ' NH2' ' HE2' ' A' ' 76' ' ' LYS . 68.6 ttt180 -49.35 -21.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.7 tttt -95.61 -40.8 9.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 4.4 m80 -88.32 17.18 5.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.46 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.0 OUTLIER -150.01 140.13 22.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 108.333 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 67' ' ' SER . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ASP . 3.5 m -119.61 12.93 12.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.992 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' ASP . . . . . 0.402 ' O ' ' O ' ' A' ' 67' ' ' SER . 8.8 m-20 -54.68 -169.9 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.408 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.2 OUTLIER -117.58 -56.08 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.3 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -74.36 -46.44 40.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.262 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.661 HG22 ' HG ' ' A' ' 34' ' ' LEU . 53.8 t -68.18 -26.67 34.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.405 ' CG1' ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.91 -46.49 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 30.0 t -48.61 -63.02 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.952 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.48 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.1 tp -49.29 -51.45 33.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.657 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -51.66 -39.61 58.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.306 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.426 ' HE2' ' NH2' ' A' ' 63' ' ' ARG . 6.1 mtpm? -67.09 -52.98 35.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 22.8 t -52.22 -43.43 39.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.546 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.2 mt -55.71 -34.98 65.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.657 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.5 mp -72.84 -50.75 30.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.0 tttp -59.63 -62.7 1.68 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -44.44 -49.64 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.799 ' HA ' HD12 ' A' ' 85' ' ' LEU . 49.4 m0 -63.68 -37.66 88.19 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -48.35 -58.74 4.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 83' ' ' LYS . 9.7 mtp180 -37.79 -55.17 1.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.799 HD12 ' HA ' ' A' ' 82' ' ' TRP . 11.6 mt -40.15 -53.87 2.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.404 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.2 mt -75.9 -59.61 2.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 86' ' ' LEU . 13.3 t0 39.89 58.36 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 109.29 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 53.8 p -44.98 157.21 0.34 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 70.49 5.25 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 0.0 111.021 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -103.97 168.8 8.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 5.7 t -162.55 126.42 3.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.403 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 8.9 t -171.93 122.91 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.399 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 66.29 142.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -78.72 -165.71 29.0 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.489 1.118 . . . . 0.0 110.984 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -96.36 140.64 30.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.309 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.74 154.08 0.57 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.533 1.145 . . . . 0.0 110.312 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 76.37 139.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.37 123.59 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 109.977 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -46.46 147.12 2.95 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 178.23 7.54 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.517 1.799 . . . . 0.0 110.995 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 3.6 m -167.71 162.95 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.003 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 2.4 m 64.53 131.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.999 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 -179.998 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 84.6 p -48.4 157.54 0.33 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 0.749 . . . . 0.0 109.978 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.51 -57.62 3.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.117 . . . . 0.0 109.994 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -127.1 109.17 1.05 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t -114.92 127.51 55.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 0.756 . . . . 0.0 110.019 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.0 t 54.69 92.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 48.63 -131.32 21.94 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 62.99 93.6 0.05 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.523 0.778 . . . . 0.0 111.019 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -104.6 -166.9 24.48 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.141 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.828 HD11 ' HB3' ' A' ' 43' ' ' CYS . 9.7 tp -56.26 -68.34 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.827 ' OE2' HD23 ' A' ' 49' ' ' LEU . 1.9 tt0 -39.4 -64.34 0.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -45.83 -35.44 4.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.1 tt0 -76.63 -45.76 28.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 110.276 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.481 ' CD2' HD23 ' A' ' 40' ' ' LEU . 58.0 mt -57.21 -50.41 72.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.607 HD11 ' HG2' ' A' ' 11' ' ' GLU . 1.2 mt -57.55 -39.58 76.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.58 -37.39 81.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.407 ' O ' ' N ' ' A' ' 20' ' ' LYS . 8.9 mt -67.69 -57.12 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.247 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.476 ' HB2' HD13 ' A' ' 55' ' ' ILE . . . -47.78 -46.69 30.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -30.35 70.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.8 OUTLIER -77.14 -22.76 52.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.479 HD21 ' HB2' ' A' ' 36' ' ' LEU . 98.2 mt -92.82 -62.17 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.412 ' C ' ' O ' ' A' ' 21' ' ' LEU . 6.1 mm-40 -37.35 -45.42 0.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.299 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.43 ' CG ' ' N ' ' A' ' 24' ' ' MET . 0.4 OUTLIER -54.48 -54.75 36.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -48.26 -50.66 28.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.983 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 16.8 t -55.59 -46.17 79.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.58 78.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.993 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 76.6 mtt-85 -77.16 0.53 21.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.308 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 40.54 65.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.113 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.9 -56.71 1.19 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.69 60.95 1.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -111.53 42.16 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.354 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 150.96 59.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -102.41 -15.27 16.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 0.752 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.72 HD12 HD12 ' A' ' 74' ' ' LEU . 22.8 tp -56.73 -64.79 0.76 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -41.0 -48.16 3.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.479 ' HB2' HD21 ' A' ' 21' ' ' LEU . 33.6 mt -61.41 -51.03 70.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.6 mt -57.82 -37.08 73.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.756 ' HG2' HD11 ' A' ' 74' ' ' LEU . 13.6 mttt -57.0 -65.4 0.62 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -41.23 -54.31 2.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.481 HD23 ' CD2' ' A' ' 14' ' ' LEU . 26.3 mt -41.26 -59.02 1.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 47.4 t-20 -47.43 -59.18 3.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.55 -62.69 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.962 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.828 ' HB3' HD11 ' A' ' 10' ' ' LEU . 97.9 m -43.24 133.93 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -72.44 81.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.537 ' HE1' HG21 ' A' ' 55' ' ' ILE . 30.8 tpp -71.92 147.09 47.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.496 ' HA ' ' CD2' ' A' ' 85' ' ' LEU . 0.8 OUTLIER -137.92 -177.68 4.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.025 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.589 HD11 ' C ' ' A' ' 85' ' ' LEU . 5.2 mm -67.05 -60.53 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.414 ' O ' ' OG1' ' A' ' 52' ' ' THR . 0.1 OUTLIER -47.02 -44.49 20.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.827 HD23 ' OE2' ' A' ' 11' ' ' GLU . 46.0 mt -67.32 -37.79 83.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.872 HD13 HD11 ' A' ' 86' ' ' LEU . 13.8 mt -58.23 -20.81 44.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -95.25 -66.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.414 ' OG1' ' O ' ' A' ' 48' ' ' GLN . 0.5 OUTLIER -42.19 -58.02 2.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 110.356 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.6 p -74.04 -25.06 59.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.416 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.565 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 51.3 30.85 6.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.565 HD12 ' HB3' ' A' ' 58' ' ' ALA . 7.6 tp -67.53 -15.02 19.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.36 -29.52 71.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.019 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.565 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.1 p -93.99 -21.87 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.519 0.776 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.579 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -68.9 -50.52 48.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.638 HG21 ' CH2' ' A' ' 82' ' ' TRP . 75.7 t -57.37 -61.8 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.96 -49.19 8.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.253 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.3 -38.69 12.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 110.98 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.579 HG23 ' O ' ' A' ' 58' ' ' ALA . 12.0 t -78.76 -47.58 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 0.784 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.42 ' O ' ' SG ' ' A' ' 66' ' ' CYS . 54.7 ttt-85 -53.78 -14.96 1.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.436 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 2.7 tttm -99.43 -49.95 4.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.436 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 56.2 m-70 -89.96 19.04 5.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.609 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.623 ' SG ' HG22 ' A' ' 72' ' ' VAL . 13.3 p -74.53 -173.87 1.9 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 108.334 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.29 38.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.991 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -140.25 -153.13 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.22 -49.84 1.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.63 -32.68 53.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.486 HG22 ' HB2' ' A' ' 34' ' ' LEU . 3.3 t -73.74 -23.29 19.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.623 HG22 ' SG ' ' A' ' 66' ' ' CYS . 4.8 t -90.53 -47.26 14.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 6.9 t -47.78 -47.76 30.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 110.07 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.756 HD11 ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -61.75 -57.43 11.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.728 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -49.14 -36.67 19.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 65.2 mttt -68.44 -56.77 7.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 28.0 t -50.04 -46.6 23.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.561 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 76.7 mt -54.46 -37.41 65.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.728 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.3 mp -69.75 -46.45 74.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 11.7 tttm -62.06 -65.71 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 57.6 m-20 -43.84 -49.85 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.638 ' CH2' HG21 ' A' ' 59' ' ' VAL . 52.7 m0 -63.86 -38.71 92.1 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 7.0 tttm -37.88 -57.08 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 85' ' ' LEU . 30.2 mtt180 -49.69 -58.31 5.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.589 ' C ' HD11 ' A' ' 47' ' ' ILE . 7.1 mp -40.01 -59.66 1.18 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.872 HD11 HD13 ' A' ' 50' ' ' LEU . 5.9 mp -63.44 -60.2 3.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 87' ' ' ASP . 9.3 t0 40.53 59.24 2.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 2.0 t -125.53 139.03 33.01 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.034 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 165.14 31.92 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 110.973 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 27.8 ttm180 -177.84 -50.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.335 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.2 t -39.48 149.21 0.05 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.529 1.143 . . . . 0.0 110.402 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 98.3 m -157.5 107.16 2.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 110.396 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -176.8 140.36 0.33 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -131.29 154.28 20.77 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 44.3 tt0 -122.8 -58.15 1.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 0.763 . . . . 0.0 110.297 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 6.9 ttm-85 -136.67 158.43 44.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 110.358 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -108.73 162.81 13.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.5 t -103.63 145.26 30.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.998 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -121.29 145.01 16.97 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.012 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 176.72 9.55 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.504 1.792 . . . . 0.0 110.975 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -156.76 128.87 7.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.974 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 1.8 t -104.77 106.83 17.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 110.041 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.544 1.152 . . . . 0.0 111.026 -179.98 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 m 61.47 105.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 0.783 . . . . 0.0 109.991 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -137.75 -60.59 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.961 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.87 89.9 1.63 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.509 1.13 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 11.8 p -67.49 -57.37 6.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 0.743 . . . . 0.0 109.992 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.2 m -175.96 108.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 109.973 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -151.07 163.29 29.73 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.426 1.079 . . . . 0.0 110.988 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 8.5 tpt -121.71 104.13 9.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 0.0 111.035 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -166.45 -176.46 37.61 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.523 1.139 . . . . 0.0 110.984 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.589 ' CD2' HD11 ' A' ' 14' ' ' LEU . 3.0 tp -85.9 -60.31 2.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 0.76 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -40.95 -59.22 1.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.622 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -51.39 -44.08 62.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.305 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 13' ' ' GLU . 1.5 tp10 -65.32 -47.81 75.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.589 HD11 ' CD2' ' A' ' 10' ' ' LEU . 31.0 mt -56.06 -37.5 69.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.622 HD12 ' HA ' ' A' ' 12' ' ' GLU . 5.5 mt -58.33 -65.5 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.27 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.9 mtp85 -39.46 -44.29 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.354 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.584 HG22 HD11 ' A' ' 55' ' ' ILE . 6.6 mt -58.26 -62.41 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.648 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.1 -59.18 3.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.69 -42.47 16.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.526 ' HE2' HD11 ' A' ' 36' ' ' LEU . 5.0 mtpt -63.24 -38.63 91.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.484 ' CD2' HD13 ' A' ' 36' ' ' LEU . 75.5 mt -75.01 -65.72 0.84 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.434 ' C ' ' O ' ' A' ' 21' ' ' LEU . 7.2 mm-40 -36.22 -32.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.334 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' LEU . 20.5 ttpt -72.73 -65.84 0.74 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.928 ' HG3' HG22 ' A' ' 30' ' ' THR . 0.7 OUTLIER -49.86 -41.93 46.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.626 ' CG2' HG22 ' A' ' 62' ' ' VAL . 61.2 t -61.63 -56.41 17.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 59.5 m -59.46 -49.01 79.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.969 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 58.1 mtp180 -63.58 -28.57 70.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.401 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 68.56 71.83 0.29 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -148.86 -53.43 0.17 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.928 HG22 ' HG3' ' A' ' 24' ' ' MET . 73.3 p 43.3 93.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -119.8 1.04 10.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.0 55.5 0.31 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ALA . . . . . 0.408 ' HB2' ' SD ' ' A' ' 24' ' ' MET . . . -86.7 -44.56 11.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.556 ' HA ' HD12 ' A' ' 37' ' ' LEU . 10.4 tp -43.65 -66.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -41.27 -50.19 3.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 -179.929 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.526 HD11 ' HE2' ' A' ' 20' ' ' LYS . 22.1 mt -59.18 -47.48 85.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.556 HD12 ' HA ' ' A' ' 34' ' ' LEU . 5.9 mt -60.78 -41.59 95.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.265 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 21.1 mttt -51.46 -67.62 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -42.23 -56.05 3.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.527 HD11 HD11 ' A' ' 55' ' ' ILE . 70.8 mt -49.06 -49.3 42.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -61.17 -27.34 68.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -110.21 39.15 2.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.953 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.48 ' HB3' HD11 ' A' ' 10' ' ' LEU . 4.5 m -134.76 140.67 46.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 108.259 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -76.13 75.48 2.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.568 ' CE ' HG21 ' A' ' 55' ' ' ILE . 38.0 tpp -68.11 153.15 44.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.002 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.716 ' HB2' HD12 ' A' ' 49' ' ' LEU . 30.2 m -137.81 164.17 29.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.424 ' CG1' ' HB3' ' A' ' 85' ' ' LEU . 26.2 mt -64.79 -53.79 37.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.528 ' O ' HG23 ' A' ' 52' ' ' THR . 14.0 tt0 -50.76 -50.41 55.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.716 HD12 ' HB2' ' A' ' 46' ' ' SER . 11.6 mt -61.97 -47.84 83.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.479 HD21 ' CD2' ' A' ' 82' ' ' TRP . 2.3 mt -43.81 -27.38 0.33 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 33.1 mt-30 -85.92 -54.15 4.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.315 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.528 HG23 ' O ' ' A' ' 48' ' ' GLN . 34.3 p -60.38 -58.03 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 110.384 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 61.1 p -65.77 -29.66 70.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.438 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.528 ' O ' HG12 ' A' ' 57' ' ' VAL . 2.3 mtt180 55.41 32.17 18.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.692 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -70.11 -16.65 20.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.116 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -59.69 -40.53 96.64 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.522 1.139 . . . . 0.0 111.011 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.528 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.4 p -78.91 -37.72 20.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.655 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -53.46 -60.77 2.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.675 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -50.35 -69.22 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.28 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 t-20 -43.98 -42.37 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.57 -36.66 39.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 0.0 111.048 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.655 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.7 t -80.79 -54.08 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 0.741 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.451 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 66.1 ttt180 -50.47 -20.68 1.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.102 . . . . 0.0 110.338 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 3.5 tttt -97.72 -40.81 8.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 6.8 m80 -87.76 16.96 5.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.587 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.1 OUTLIER -153.17 133.79 13.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 108.336 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 67' ' ' SER . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ASP . 0.4 OUTLIER -112.88 16.81 19.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.99 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 68' ' ' ASP . . . . . 0.402 ' O ' ' O ' ' A' ' 67' ' ' SER . 10.7 m-20 -56.24 -166.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' SER . 10.6 mttm -123.06 -59.26 1.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.315 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -69.35 -41.98 75.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.312 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 45.5 t -74.8 -30.07 23.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.54 -26.28 7.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.4 OUTLIER -64.95 -60.15 3.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.984 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.421 HD12 ' HA ' ' A' ' 74' ' ' LEU . 1.7 tp -53.24 -56.45 16.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.642 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -43.89 -41.36 5.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.451 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 25.0 mttt -66.83 -52.67 41.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 54.9 t -52.46 -39.94 30.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.504 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 64.2 mt -61.86 -28.91 69.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.642 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -80.62 -31.57 12.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.8 OUTLIER -75.28 -61.12 2.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.258 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -49.22 -46.0 45.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.692 ' CH2' HG23 ' A' ' 55' ' ' ILE . 49.1 m0 -65.35 -29.0 69.68 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -52.83 -60.82 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.337 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -39.04 -54.7 1.68 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 110.291 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.639 HD12 ' HA ' ' A' ' 82' ' ' TRP . 32.5 mt -40.89 -58.83 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 3.7 mt -69.21 -59.17 3.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -62.65 92.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 61.1 p -137.3 149.74 66.7 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.996 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 127.02 10.32 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.535 1.808 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' ARG . . . . . 0.428 ' O ' HG22 ' A' ' 91' ' ' THR . 0.0 OUTLIER -113.3 137.79 50.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 110.29 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.641 HG23 ' N ' ' A' ' 92' ' ' THR . 0.5 OUTLIER 58.23 -176.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 110.339 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 92' ' ' THR . . . . . 0.641 ' N ' HG23 ' A' ' 91' ' ' THR . 6.5 m -131.65 131.96 43.6 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 0.0 110.415 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.2 162.59 13.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.336 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -160.3 161.87 32.86 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.569 1.168 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 10.4 pm0 -101.9 166.67 10.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 0.765 . . . . 0.0 110.278 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 33.9 ttt180 179.53 142.87 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 0.0 110.3 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 68.13 107.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 6.0 m -162.96 169.75 19.16 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.038 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -67.85 -175.09 8.46 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 168.59 24.5 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.471 1.774 . . . . 0.0 111.015 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -100.97 -59.16 1.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.041 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -167.79 -58.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.026 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.443 1.089 . . . . 0.0 111.022 180.0 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.7 t -124.73 142.16 51.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.767 . . . . 0.0 110.006 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.62 128.74 34.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.081 . . . . 0.0 110.019 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 52.76 91.11 0.01 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.508 1.13 . . . . 0.0 110.993 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 9.0 m 52.02 -177.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 0.748 . . . . 0.0 110.027 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -105.95 -68.6 0.86 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.011 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -123.96 -99.34 1.34 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.478 1.111 . . . . 0.0 110.994 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 8.2 ttm -65.51 -59.78 3.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 0.76 . . . . 0.0 111.022 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 150.17 89.57 0.08 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.515 1.134 . . . . 0.0 110.952 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.967 HD12 ' OE2' ' A' ' 13' ' ' GLU . 1.4 tp -134.72 -58.25 0.82 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 0.763 . . . . 0.0 109.261 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.841 ' O ' HD12 ' A' ' 15' ' ' LEU . 9.2 tt0 -38.73 -30.98 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -76.98 -65.91 0.89 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.293 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.967 ' OE2' HD12 ' A' ' 10' ' ' LEU . 6.0 pt-20 -44.59 -39.26 4.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 110.278 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 39.9 mt -60.89 -54.79 40.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.841 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.9 mt -57.5 -45.57 84.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.53 -38.31 66.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.344 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.65 HG22 HD11 ' A' ' 55' ' ' ILE . 5.6 mt -66.65 -59.11 4.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.959 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -47.91 -47.1 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.64 -27.57 68.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 17' ' ' ILE . 4.2 mtpt -80.87 -20.17 42.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.47 HD21 ' HB2' ' A' ' 36' ' ' LEU . 33.1 mt -92.4 -57.43 2.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 21' ' ' LEU . 2.1 mm-40 -38.94 -51.1 1.78 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.252 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.435 ' HG3' ' N ' ' A' ' 24' ' ' MET . 11.4 pttt -49.62 -50.37 43.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.435 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -53.68 -51.84 61.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.552 1.158 . . . . 0.0 110.989 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.481 HG13 ' ND1' ' A' ' 65' ' ' HIS . 93.0 t -63.96 -51.4 69.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.1 m -55.05 -43.52 73.89 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.004 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 4.8 mtp-105 -82.27 -0.47 45.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 49.37 72.75 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.61 -69.86 0.34 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 48.4 p 46.58 89.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.08 -42.63 2.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -115.9 57.98 0.48 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.472 1.107 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -91.16 -31.61 16.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 0.748 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.677 HD22 ' HE3' ' A' ' 38' ' ' LYS . 1.5 mt -42.87 -71.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.437 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.2 m-20 -37.43 -51.62 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.47 ' HB2' HD21 ' A' ' 21' ' ' LEU . 29.8 mt -58.26 -49.92 75.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 34' ' ' LEU . 8.4 mt -59.57 -52.45 65.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.677 ' HE3' HD22 ' A' ' 34' ' ' LEU . 13.7 mttt -45.27 -47.08 12.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.8 mmtt -58.91 -43.96 91.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.546 HD13 HG12 ' A' ' 55' ' ' ILE . 80.4 mt -63.08 -21.54 66.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -90.49 -1.57 57.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -129.67 29.15 5.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.0 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.616 ' HB3' HD11 ' A' ' 10' ' ' LEU . 67.9 m -127.62 135.45 50.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 108.301 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.418 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 2.7 pm0 -71.45 75.99 0.77 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.319 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.693 ' HE1' HG21 ' A' ' 55' ' ' ILE . 53.9 tpp -65.02 151.78 45.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -141.14 165.06 28.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.055 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.466 HG13 ' CD1' ' A' ' 85' ' ' LEU . 29.6 mt -62.46 -52.94 53.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.553 ' O ' HG23 ' A' ' 52' ' ' THR . 2.5 tp60 -52.67 -50.57 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.403 ' HA ' ' OG1' ' A' ' 52' ' ' THR . 66.0 mt -64.25 -46.75 82.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.768 ' CD1' HD21 ' A' ' 85' ' ' LEU . 0.8 OUTLIER -44.5 -28.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 73.1 mt-30 -84.47 -56.52 3.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.553 HG23 ' O ' ' A' ' 48' ' ' GLN . 43.3 p -56.64 -58.2 9.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.437 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 77.3 p -65.13 -29.56 70.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.7 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 47.43 33.72 2.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.959 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.7 tp -68.01 -18.09 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.01 -44.53 94.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.039 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.7 HG12 ' O ' ' A' ' 54' ' ' ARG . 3.2 p -71.08 -33.29 50.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.876 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.81 -67.27 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.703 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.3 t -43.3 -62.4 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -52.52 -45.78 66.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.87 42.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -84.75 -52.21 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.746 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 52.5 ttt-85 -51.41 -20.62 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.256 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.32 -60.74 2.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.481 ' ND1' HG13 ' A' ' 25' ' ' VAL . 70.3 m80 -74.13 -44.95 51.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 109.582 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.591 ' N ' ' O ' ' A' ' 62' ' ' VAL . 4.6 t -48.42 123.95 7.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 108.321 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 3.2 m -106.0 -12.51 15.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.998 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -54.44 -172.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -118.9 -53.43 2.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 4.1 mp0 -67.19 -50.14 62.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.257 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.585 HG22 ' HG ' ' A' ' 34' ' ' LEU . 39.7 t -59.79 -34.0 54.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.78 -33.75 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 23.7 t -51.92 -63.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.972 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.482 ' CD1' ' HG3' ' A' ' 38' ' ' LYS . 4.9 mt -55.66 -51.27 67.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.672 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -45.9 -38.64 7.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 9.6 mttt -67.91 -56.08 10.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.8 t -50.47 -47.64 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 73.8 mt -50.66 -39.03 49.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.672 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -68.19 -55.55 15.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.9 tttm -57.42 -62.9 1.44 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 109.284 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' ASN . . . . . 0.413 ' C ' ' O ' ' A' ' 80' ' ' LYS . 13.8 m-20 -39.16 -49.17 1.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.15 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.703 ' CH2' HG21 ' A' ' 59' ' ' VAL . 47.8 m0 -67.31 -46.46 73.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 108.004 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -49.68 -26.21 3.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 -88.42 -27.74 21.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.84 ' C ' HD12 ' A' ' 85' ' ' LEU . 0.2 OUTLIER -81.7 -42.46 19.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.539 ' HG ' HD13 ' A' ' 50' ' ' LEU . 10.6 mt -62.31 -55.13 31.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -64.7 84.49 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.405 ' HA ' ' HD3' ' A' ' 89' ' ' PRO . 78.6 p -55.08 140.84 61.62 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.148 . . . . 0.0 109.997 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 88' ' ' SER . 18.1 Cg_endo -75.04 -58.48 0.05 OUTLIER 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.485 1.782 . . . . 0.0 111.034 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.76 151.73 46.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.34 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 8.9 t -171.97 143.57 1.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 110.386 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 11.5 t -63.57 156.76 25.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.378 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.77 139.64 1.17 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -92.92 -60.17 1.21 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.535 1.147 . . . . 0.0 110.967 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -44.4 150.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 0.766 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 4.5 mmt85 -141.5 -51.12 0.42 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 110.259 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.48 149.58 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 110.293 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 93.8 p -149.17 168.18 23.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.973 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -123.33 86.02 0.38 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.13 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 149.57 36.73 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.508 1.794 . . . . 0.0 111.018 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 77.3 p -141.26 108.38 5.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.991 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 5.4 t -65.03 107.96 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.046 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.479 1.112 . . . . 0.0 110.994 -179.963 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -155.59 102.91 2.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 0.779 . . . . 0.0 109.982 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -142.2 108.29 5.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.991 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 157.25 64.37 0.01 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.48 1.112 . . . . 0.0 111.013 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 68.5 m -162.58 147.0 11.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 0.739 . . . . 0.0 109.967 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.3 m -56.46 -60.61 3.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 110.048 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 94.39 173.83 38.64 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.478 1.111 . . . . 0.0 110.974 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -138.84 147.54 42.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 0.757 . . . . 0.0 111.003 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 118.78 -165.42 12.97 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.48 1.112 . . . . 0.0 110.97 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.713 HD11 ' HB3' ' A' ' 43' ' ' CYS . 8.8 tp -110.2 -55.49 2.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 0.765 . . . . 0.0 109.277 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.493 ' OE1' ' CD2' ' A' ' 49' ' ' LEU . 33.5 tt0 -46.22 -58.72 3.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.85 ' HA ' HD12 ' A' ' 15' ' ' LEU . 1.9 mt-10 -47.38 -54.77 10.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -56.16 -46.67 79.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.454 HD22 ' CE ' ' A' ' 45' ' ' MET . 57.2 mt -51.46 -43.26 62.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.85 HD12 ' HA ' ' A' ' 12' ' ' GLU . 3.4 mt -57.66 -61.52 2.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.69 -41.76 1.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.413 ' HA ' HD22 ' A' ' 36' ' ' LEU . 6.0 mt -64.37 -66.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.451 ' HB2' HD13 ' A' ' 55' ' ' ILE . . . -43.85 -59.62 2.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.363 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.6 mttt -45.72 -36.2 4.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.254 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.6 OUTLIER -71.05 -51.14 27.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.575 HD12 HD11 ' A' ' 55' ' ' ILE . 36.8 mt -60.06 -57.65 11.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -43.98 -43.99 6.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.6 ttmt -62.37 -58.86 6.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.336 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.437 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.2 OUTLIER -44.58 -48.34 10.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.971 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 21' ' ' LEU . 38.6 t -59.0 -61.37 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.3 m -42.33 -56.5 2.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mtm180 -67.4 -25.11 65.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.25 64.33 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -167.65 67.78 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.51 HG21 HG13 ' A' ' 62' ' ' VAL . 38.3 p -77.29 84.59 3.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.405 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -105.02 51.49 0.76 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 152.38 44.78 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.35 -46.22 10.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 0.739 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.629 ' HA ' HD12 ' A' ' 37' ' ' LEU . 11.0 tp -40.96 -56.91 2.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.5 -59.03 3.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.413 HD22 ' HA ' ' A' ' 17' ' ' ILE . 22.0 mt -51.28 -51.2 56.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.629 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.6 mt -54.53 -49.41 70.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.49 ' HG2' HD21 ' A' ' 74' ' ' LEU . 17.1 mttt -48.18 -60.76 2.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 11.9 mmtm -45.88 -57.7 4.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.413 HD23 HD23 ' A' ' 14' ' ' LEU . 74.2 mt -42.24 -56.85 2.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -42.45 -58.17 2.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 38.1 m -56.8 -52.73 63.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.965 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.713 ' HB3' HD11 ' A' ' 10' ' ' LEU . 98.1 m -48.17 128.67 14.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 108.331 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -74.17 74.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.276 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.711 ' CE ' HG21 ' A' ' 55' ' ' ILE . 46.6 tpp -57.63 152.65 14.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.437 ' HB2' HD12 ' A' ' 49' ' ' LEU . 4.1 m -137.41 168.77 18.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.999 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.657 HG13 HD23 ' A' ' 85' ' ' LEU . 55.4 mt -61.98 -57.92 9.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.899 ' O ' HG23 ' A' ' 52' ' ' THR . 6.3 tt0 -51.98 -49.76 62.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.493 ' CD2' ' OE1' ' A' ' 11' ' ' GLU . 35.4 mt -62.74 -36.29 82.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.72 ' CD1' HD22 ' A' ' 85' ' ' LEU . 2.2 mt -59.48 -21.17 59.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 28.2 mt-30 -94.95 -38.93 10.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.314 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.899 HG23 ' O ' ' A' ' 48' ' ' GLN . 17.9 p -71.56 -58.5 3.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.372 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.426 ' N ' ' OG1' ' A' ' 52' ' ' THR . 48.4 p -68.03 -19.56 64.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.432 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.662 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.3 OUTLIER 46.37 28.83 0.76 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.711 HG21 ' CE ' ' A' ' 45' ' ' MET . 7.5 tp -67.66 -14.78 18.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.333 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.73 -36.41 92.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.464 1.103 . . . . 0.0 110.973 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.662 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.1 p -86.34 -29.51 6.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 0.0 109.347 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.775 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -60.44 -49.67 76.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.551 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 85.5 t -61.89 -65.91 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -43.13 -45.68 5.55 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' GLY . . . . . 0.401 ' O ' ' ND1' ' A' ' 65' ' ' HIS . . . -49.6 -38.06 27.91 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.775 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.1 t -79.4 -54.44 11.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.472 0.748 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.0 ttt-85 -50.84 -19.37 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -100.97 -40.1 7.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.459 ' CD2' ' CG1' ' A' ' 25' ' ' VAL . 2.5 m80 -86.88 14.75 6.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.648 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.463 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.8 OUTLIER -153.73 143.86 22.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 108.305 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 67' ' ' SER . . . . . 0.409 ' O ' ' O ' ' A' ' 68' ' ' ASP . 0.6 OUTLIER -122.93 17.21 10.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.581 1.175 . . . . 0.0 110.033 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 68' ' ' ASP . . . . . 0.409 ' O ' ' O ' ' A' ' 67' ' ' SER . 12.2 m-20 -56.26 -165.38 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.471 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER -112.29 -70.7 0.79 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -62.61 -52.71 62.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 46.6 t -55.99 -31.69 31.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.7 t -85.35 -26.34 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.2 OUTLIER -67.53 -63.61 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.025 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.49 HD21 ' HG2' ' A' ' 38' ' ' LYS . 0.0 OUTLIER -47.49 -44.38 25.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.35 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.619 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -57.44 -43.65 84.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 80.3 mttt -62.71 -53.17 58.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 42.1 t -52.32 -42.35 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.501 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 75.0 mt -64.1 -37.01 85.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.619 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -73.05 -41.8 59.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -66.22 -65.24 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 34.2 m-20 -43.29 -52.75 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.546 ' HA ' HD13 ' A' ' 85' ' ' LEU . 52.6 m0 -59.4 -39.3 82.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 108.006 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -41.58 -44.78 3.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.413 ' O ' ' HB3' ' A' ' 87' ' ' ASP . 0.4 OUTLIER -52.44 -56.21 16.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.72 HD22 ' CD1' ' A' ' 50' ' ' LEU . 8.2 mp -39.64 -48.94 2.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.314 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.437 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.1 mt -75.73 -60.87 2.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.437 ' C ' ' O ' ' A' ' 86' ' ' LEU . 8.4 p-10 36.77 37.65 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 22.7 t 61.45 78.81 0.29 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.977 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -50.54 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.5 1.789 . . . . 0.0 111.024 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' ARG . . . . . 0.442 ' NH1' ' HB3' ' A' ' 90' ' ' ARG . 0.0 OUTLIER -175.63 104.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.285 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 2.5 t -142.99 -48.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.387 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 21.2 m 58.1 91.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.392 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.82 145.63 0.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -133.46 -88.23 0.34 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -106.05 145.18 31.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 0.751 . . . . 0.0 110.296 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 18.0 mtt180 -134.46 111.92 10.51 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 110.274 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 6.1 pt-20 -101.88 124.13 46.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 44.7 t -146.08 155.95 43.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.999 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -133.24 107.86 0.72 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 136.96 21.09 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.483 1.78 . . . . 0.0 110.98 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -122.61 -55.42 1.82 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.006 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -124.73 113.38 17.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.003 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 O-C-N 124.498 1.124 . . . . 0.0 111.013 -179.964 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.1 m -133.42 166.2 23.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 0.78 . . . . 0.0 110.032 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m -82.25 168.88 17.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.002 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -170.79 -167.31 30.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.528 1.143 . . . . 0.0 111.051 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.1 m 62.93 125.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 0.77 . . . . 0.0 110.034 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -174.43 160.84 3.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.02 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -104.69 153.9 17.44 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.5 mtp -139.91 -62.58 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 0.752 . . . . 0.0 110.972 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 108.85 -145.11 16.46 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.627 HD12 ' OE2' ' A' ' 13' ' ' GLU . 2.4 tp -105.53 -65.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 0.794 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.481 ' O ' HD12 ' A' ' 15' ' ' LEU . 25.2 tt0 -38.14 -41.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.49 -64.48 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.658 ' O ' HD12 ' A' ' 17' ' ' ILE . 2.6 pt-20 -47.28 -36.36 9.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.41 HD22 ' CE ' ' A' ' 45' ' ' MET . 85.3 mt -63.71 -49.03 74.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.481 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.6 mt -62.32 -44.89 95.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.52 -39.52 70.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.28 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.658 HD12 ' O ' ' A' ' 13' ' ' GLU . 5.2 mt -67.72 -64.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.31 -61.4 1.04 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -45.18 -42.78 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.437 ' HE2' HD11 ' A' ' 36' ' ' LEU . 2.3 mtpt -64.07 -51.97 61.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.756 HD12 HD11 ' A' ' 55' ' ' ILE . 79.4 mt -58.49 -60.83 3.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.31 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -43.82 -42.19 5.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.272 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tppp? -65.11 -59.38 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.503 ' HE2' ' CD1' ' A' ' 36' ' ' LEU . 0.4 OUTLIER -46.21 -57.36 4.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.458 1.099 . . . . 0.0 110.976 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.825 HG13 ' CD2' ' A' ' 65' ' ' HIS . 43.8 t -50.72 -61.71 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.339 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 21.7 m -45.31 -53.61 8.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.025 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 78.9 mtp180 -64.29 -24.86 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 67.28 65.04 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.311 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 tmtm? -138.35 -57.79 0.64 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 33.3 p 42.78 81.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 24.6 11.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 110.303 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.61 39.39 0.06 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.459 1.1 . . . . 0.0 110.997 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.19 -44.27 65.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.604 ' HB2' HG22 ' A' ' 71' ' ' VAL . 4.3 tp -46.73 -65.28 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -40.6 -51.21 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.503 ' CD1' ' HE2' ' A' ' 24' ' ' MET . 37.9 mt -57.88 -51.41 69.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.415 HD22 ' HA ' ' A' ' 75' ' ' ALA . 8.5 mt -56.58 -45.46 81.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 34.3 mttt -49.73 -61.42 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -46.09 -49.94 15.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.409 HD13 HG12 ' A' ' 55' ' ' ILE . 85.2 mt -53.86 -48.14 70.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ASN . . . . . 0.405 ' N ' HD21 ' A' ' 78' ' ' LEU . 12.2 t-20 -58.95 -25.84 63.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -109.79 39.34 2.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.404 ' SG ' ' CD ' ' A' ' 13' ' ' GLU . 10.0 m -133.08 128.41 36.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 108.305 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 pt20 -70.68 67.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.62 ' CE ' HG21 ' A' ' 55' ' ' ILE . 5.2 ttm -63.53 149.1 47.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.423 ' OG ' HD12 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -128.62 175.31 8.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 109.954 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 40.1 mt -69.4 -54.97 16.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.853 ' O ' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -51.53 -45.44 62.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.424 ' HA ' ' OG1' ' A' ' 52' ' ' THR . 67.1 mt -69.28 -31.91 70.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.437 HD12 HD11 ' A' ' 85' ' ' LEU . 2.9 mt -57.07 -23.01 43.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 42.7 mt-30 -94.31 -40.25 10.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 110.348 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.853 HG23 ' O ' ' A' ' 48' ' ' GLN . 17.1 p -69.04 -48.96 61.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.42 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 55' ' ' ILE . 53.5 p -81.1 -20.16 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.407 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.594 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 37.73 31.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.756 HD11 HD12 ' A' ' 21' ' ' LEU . 4.3 tp -67.52 -12.04 14.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.17 -28.71 71.16 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.47 1.106 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.594 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.0 p -93.66 -26.2 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.525 0.779 . . . . 0.0 109.269 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.536 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -64.78 -51.04 64.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.539 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 77.5 t -56.78 -61.11 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -40.79 -54.56 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -43.07 -43.49 5.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.761 HG12 ' HB2' ' A' ' 66' ' ' CYS . 4.6 t -73.78 -42.17 54.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.525 0.78 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.438 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 70.1 ttt180 -59.37 -12.74 6.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -106.7 -48.42 3.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.825 ' CD2' HG13 ' A' ' 25' ' ' VAL . 0.9 OUTLIER -72.68 -45.83 56.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.6 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.761 ' HB2' HG12 ' A' ' 62' ' ' VAL . 1.2 m -83.95 155.37 22.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' SER . . . . . 0.547 ' HA ' HG21 ' A' ' 72' ' ' VAL . 0.7 OUTLIER -163.74 41.4 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 109.991 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -85.29 8.44 18.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 73' ' ' SER . 1.0 OUTLIER 76.72 -56.91 0.55 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.355 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.7 -53.25 23.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.604 HG22 ' HB2' ' A' ' 34' ' ' LEU . 4.0 t -61.45 -29.95 47.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.547 HG21 ' HA ' ' A' ' 67' ' ' SER . 2.1 t -82.17 -36.58 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.5 OUTLIER -53.64 -60.45 3.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.03 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.7 tp -55.93 -60.01 4.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.646 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -40.48 -41.53 1.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.438 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.6 mttt -65.32 -54.58 26.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 79.7 t -52.48 -46.07 47.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.424 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 37.8 mt -55.89 -37.47 68.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.646 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.3 mp -69.36 -46.91 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.279 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -56.75 -67.98 0.26 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 14.1 m-20 -45.14 -58.95 2.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.758 ' HA ' HD23 ' A' ' 85' ' ' LEU . 36.5 m0 -47.78 -36.18 11.2 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 2.2 tttm -55.83 -65.52 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.68 -10.32 18.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.89 ' C ' HD12 ' A' ' 85' ' ' LEU . 0.0 OUTLIER -87.36 -46.42 9.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.478 ' C ' HD12 ' A' ' 86' ' ' LEU . 0.1 OUTLIER -93.19 -59.42 2.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.256 -179.961 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.501 ' N ' ' O ' ' A' ' 83' ' ' LYS . 0.8 OUTLIER -66.2 -47.28 74.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.28 -179.962 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 62.33 150.52 0.1 Allowed Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.99 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 128.38 11.42 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.456 1.766 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -80.26 171.01 15.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.476 ' CG2' ' N ' ' A' ' 92' ' ' THR . 1.4 t -145.29 -49.47 0.24 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.586 1.179 . . . . 0.0 110.428 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 92' ' ' THR . . . . . 0.476 ' N ' ' CG2' ' A' ' 91' ' ' THR . 19.2 m -108.28 147.45 31.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 110.412 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 93' ' ' LYS . . . . . 0.408 ' CB ' ' O ' ' A' ' 92' ' ' THR . 1.0 OUTLIER 82.22 136.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 163.47 -63.46 0.25 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.477 1.111 . . . . 0.0 110.98 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.7 tt0 63.47 145.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 0.758 . . . . 0.0 110.302 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 2.2 mtt85 -77.37 142.17 39.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -87.37 168.75 12.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 110.285 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 10.6 m 59.04 156.84 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 110.021 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -147.53 -85.63 0.06 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.602 1.189 . . . . 0.0 111.025 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 146.93 33.4 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.543 1.812 . . . . 0.0 110.998 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 80.1 p -78.95 136.3 37.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 110.018 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.94 137.07 43.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.152 . . . . 0.0 109.98 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 O-C-N 124.47 1.106 . . . . 0.0 111.013 179.974 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.954 -0.859 . . . . 0.0 110.954 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.1 m -87.97 159.29 18.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 0.766 . . . . 0.0 110.032 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 t -75.87 -57.94 3.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 109.994 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 98.46 105.47 2.51 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.509 1.131 . . . . 0.0 111.017 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.0 t -62.23 138.4 58.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.765 . . . . 0.0 110.045 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.0 t -157.88 -47.09 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.143 . . . . 0.0 110.03 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . 158.0 109.86 0.28 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.499 1.124 . . . . 0.0 110.981 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.3 mtt 56.57 -88.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.991 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 7' ' ' GLY . . . 120.68 -175.83 16.1 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.663 HD11 ' HB3' ' A' ' 43' ' ' CYS . 17.0 tp -113.94 -57.54 2.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 0.796 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.621 ' OE2' HD23 ' A' ' 49' ' ' LEU . 13.9 tt0 -55.05 -53.12 59.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -55.02 -33.66 62.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.54 -40.62 29.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.351 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.661 HD22 ' CE ' ' A' ' 45' ' ' MET . 65.3 mt -57.61 -51.54 69.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.413 HD12 ' O ' ' A' ' 11' ' ' GLU . 2.4 mt -53.46 -45.05 69.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -54.35 -46.29 72.92 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.482 HG23 ' HB3' ' A' ' 36' ' ' LEU . 4.5 mt -62.74 -63.77 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.428 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -41.23 -65.58 0.42 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.1 mmtt -40.98 -39.52 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' ILE . 2.8 mtpt -67.8 -51.5 48.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.636 ' O ' HG23 ' A' ' 25' ' ' VAL . 71.5 mt -61.63 -58.65 7.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.428 ' N ' ' O ' ' A' ' 18' ' ' ALA . 7.5 mm-40 -45.66 -42.01 10.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.3 ttmt -63.15 -55.34 26.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -50.34 -50.77 50.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 110.987 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.636 HG23 ' O ' ' A' ' 21' ' ' LEU . 24.4 t -52.81 -58.75 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.55 -56.77 2.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.016 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 14.3 mtp180 -67.39 -27.77 67.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 110.297 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.63 64.6 0.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 109.299 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.421 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.14 -51.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.421 ' C ' ' O ' ' A' ' 29' ' ' LYS . 68.3 p 37.04 89.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.395 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -113.37 -41.05 3.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -116.3 50.01 0.82 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -82.0 -35.05 29.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.327 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.417 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.3 tp -48.94 -67.03 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -39.8 -45.67 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.482 ' HB3' HG23 ' A' ' 17' ' ' ILE . 33.8 mt -64.64 -51.69 61.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.251 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.539 ' O ' HD11 ' A' ' 78' ' ' LEU . 12.4 mt -57.96 -31.78 67.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 41' ' ' ASN . 55.4 mttt -62.06 -69.01 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.1 mmtm -41.65 -55.43 2.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.473 HD11 HD11 ' A' ' 55' ' ' ILE . 61.9 mt -43.92 -41.75 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ASN . . . . . 0.44 ' N ' ' O ' ' A' ' 38' ' ' LYS . 2.5 t-20 -65.46 -47.09 77.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.4 45.28 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.663 ' HB3' HD11 ' A' ' 10' ' ' LEU . 17.7 m -143.03 124.72 14.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.28 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.523 ' HG3' HD22 ' A' ' 10' ' ' LEU . 1.3 pt20 -68.47 64.68 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.661 ' CE ' HD22 ' A' ' 14' ' ' LEU . 25.7 ttm -62.52 151.06 38.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 111.0 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.3 m -128.08 -168.49 1.91 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 110.011 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.721 HG23 HD23 ' A' ' 86' ' ' LEU . 14.4 mt -81.14 -56.43 6.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.624 ' O ' HG23 ' A' ' 52' ' ' THR . 13.1 tt0 -44.99 -46.04 10.94 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.423 1.077 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.621 HD23 ' OE2' ' A' ' 11' ' ' GLU . 3.4 mt -67.75 -44.18 78.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 1.002 HD11 HD21 ' A' ' 85' ' ' LEU . 10.8 mt -48.63 -25.78 1.93 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 65.8 mt-30 -89.54 -65.1 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.624 HG23 ' O ' ' A' ' 48' ' ' GLN . 69.5 p -46.87 -57.13 5.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 110.401 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 20.1 p -67.84 -30.68 70.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 0.0 110.454 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.786 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 53.58 33.17 15.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.602 HD11 HD12 ' A' ' 21' ' ' LEU . 2.2 tp -67.61 -31.04 50.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -43.78 -39.92 5.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.527 1.142 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.786 HG12 ' O ' ' A' ' 54' ' ' ARG . 12.0 p -82.17 -30.48 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 0.763 . . . . 0.0 109.296 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.839 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -60.95 -60.82 3.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.715 HG21 ' CH2' ' A' ' 82' ' ' TRP . 87.2 t -52.1 -66.49 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.3 t-20 -45.82 -48.87 15.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -46.81 -38.41 10.06 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.524 1.14 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.839 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.2 t -73.14 -52.37 22.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.66 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.4 OUTLIER -48.23 -21.51 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -97.99 -41.08 8.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.491 ' CG ' HG13 ' A' ' 25' ' ' VAL . 6.6 m80 -87.5 17.41 4.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.604 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.482 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.2 OUTLIER -153.0 133.84 13.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 108.279 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 19.8 m -109.07 7.92 25.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.02 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 8.2 m-20 -52.95 -174.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.342 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER -114.52 -51.15 2.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.9 -49.1 31.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 33.5 t -64.25 -29.3 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.3 t -85.22 -40.37 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.259 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 69' ' ' LYS . 29.3 t -59.18 -61.63 2.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.965 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.414 HD12 ' CD1' ' A' ' 34' ' ' LEU . 4.9 mt -46.47 -51.17 15.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.798 ' O ' HD12 ' A' ' 79' ' ' ILE . . . -49.5 -49.08 47.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.437 ' HG3' ' CD ' ' A' ' 63' ' ' ARG . 21.8 mttm -56.07 -50.16 71.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 72.4 t -54.5 -44.28 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 42.3 mt -65.18 -23.94 67.24 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.798 HD12 ' O ' ' A' ' 75' ' ' ALA . 0.7 OUTLIER -81.91 -30.51 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -72.71 -66.51 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 -47.1 -44.5 21.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.735 ' CD1' HD23 ' A' ' 85' ' ' LEU . 41.4 m0 -63.63 -36.46 83.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 107.96 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -57.15 -46.34 82.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.91 -22.27 53.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.278 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 1.002 HD21 HD11 ' A' ' 50' ' ' LEU . 0.1 OUTLIER -75.39 -43.2 51.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.784 HD11 HD13 ' A' ' 50' ' ' LEU . 4.0 mt -78.4 -59.91 2.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.428 ' C ' ' O ' ' A' ' 86' ' ' LEU . 10.8 t70 38.56 60.36 1.36 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.301 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 86.6 p -103.97 111.39 65.13 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 110.009 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 73.99 4.13 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.497 1.788 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.85 -51.07 6.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 15.3 t -154.7 158.61 39.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 110.413 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 12.8 t -109.17 139.0 44.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.416 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.4 pttm -88.48 156.71 18.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -93.74 -159.53 34.46 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.535 1.147 . . . . 0.0 110.955 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 11.9 tp10 -149.0 -58.33 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 0.755 . . . . 0.0 110.314 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 -65.85 145.28 56.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 66.76 88.17 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.5 t -124.76 154.84 40.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.957 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -141.43 70.38 0.43 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -46.68 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.498 1.789 . . . . 0.0 111.029 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 1.8 m -50.31 170.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.023 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 55.4 p -176.53 -58.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.991 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 O-C-N 124.508 1.13 . . . . 0.0 110.979 -179.973 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.72 126.99 31.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 0.763 . . . . 0.0 109.987 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.3 t -175.1 138.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.73 -89.32 0.43 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.484 1.115 . . . . 0.0 110.967 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 13.3 p -97.97 133.27 42.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 0.775 . . . . 0.0 109.995 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 78.7 p -134.8 101.15 4.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.973 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.45 98.13 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.455 1.097 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 22.8 ptm -50.8 150.81 2.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 0.777 . . . . 0.0 111.041 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 160.29 -94.27 0.13 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.408 ' HG ' ' CD1' ' A' ' 14' ' ' LEU . 5.6 tp -100.31 -64.18 1.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 0.742 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.7 tt0 -42.03 -55.66 3.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.138 . . . . 0.0 110.333 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.565 ' HA ' HD12 ' A' ' 15' ' ' LEU . 2.7 mm-40 -54.99 -59.45 4.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -46.61 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.546 HD22 ' HE1' ' A' ' 45' ' ' MET . 65.9 mt -52.51 -46.72 66.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.565 HD12 ' HA ' ' A' ' 12' ' ' GLU . 4.8 mt -54.75 -62.46 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.0 mtt-85 -40.16 -44.2 1.79 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.688 HG22 HD11 ' A' ' 55' ' ' ILE . 7.1 mt -59.67 -63.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 1.071 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.54 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -41.38 6.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.489 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -65.2 -50.56 65.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.51 HD21 ' HB2' ' A' ' 36' ' ' LEU . 46.4 mt -58.22 -61.51 2.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -39.06 -53.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.09 . . . . 0.0 110.251 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.2 ttmm -53.0 -62.62 1.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.497 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.6 OUTLIER -40.78 -49.26 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' LYS . 49.9 t -59.91 -65.4 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.77 -54.87 3.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.014 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 19.9 mtp85 -64.75 -28.02 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.73 68.69 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tptm -138.78 -51.87 0.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 22.5 p 38.95 65.31 0.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -108.99 38.54 2.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 161.61 44.37 0.02 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.479 1.112 . . . . 0.0 110.965 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.66 -37.03 28.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 0.786 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.681 ' CD2' HD22 ' A' ' 74' ' ' LEU . 0.5 OUTLIER -44.59 -71.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 34' ' ' LEU . 8.0 t0 -36.21 -47.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.51 ' HB2' HD21 ' A' ' 21' ' ' LEU . 41.6 mt -63.44 -52.92 59.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' LEU . 13.4 mt -56.78 -40.5 75.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.68 ' HE3' HD22 ' A' ' 34' ' ' LEU . 49.6 mttt -58.25 -61.54 2.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 24.4 mmtt -44.17 -39.57 4.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.539 HD11 HD11 ' A' ' 55' ' ' ILE . 47.5 mt -65.94 -47.38 74.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.277 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -55.0 -49.31 71.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.14 -52.98 22.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.008 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 8.7 m -47.94 145.58 2.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 108.317 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -89.31 80.46 6.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.272 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.586 ' CE ' HG21 ' A' ' 55' ' ' ILE . 36.1 tpp -63.49 153.38 35.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.162 . . . . 0.0 111.007 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.592 ' HB2' HD12 ' A' ' 49' ' ' LEU . 4.2 m -134.4 167.08 21.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.008 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.47 HD11 ' O ' ' A' ' 85' ' ' LEU . 3.7 mt -66.97 -59.41 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.494 ' O ' HG23 ' A' ' 52' ' ' THR . 0.5 OUTLIER -47.71 -50.28 25.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.339 179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.592 HD12 ' HB2' ' A' ' 46' ' ' SER . 32.8 mt -62.99 -46.76 86.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 1.113 HD13 HD11 ' A' ' 86' ' ' LEU . 5.5 mt -44.72 -27.26 0.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' GLN . . . . . 0.411 ' N ' ' C ' ' A' ' 49' ' ' LEU . 25.8 mt-30 -85.14 -52.55 5.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.273 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.494 HG23 ' O ' ' A' ' 48' ' ' GLN . 39.2 p -61.81 -52.38 64.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.418 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 60.2 p -70.34 -31.37 68.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.387 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.416 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 54.0 31.89 14.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 1.071 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.1 tp -68.17 -10.98 13.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.77 -46.36 93.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.416 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.4 p -74.34 -28.64 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 0.775 . . . . 0.0 109.27 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -62.81 -67.03 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.647 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -45.96 -62.7 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -45.51 -47.56 14.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.62 -37.26 6.69 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.515 1.134 . . . . 0.0 110.977 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.578 ' O ' ' N ' ' A' ' 66' ' ' CYS . 5.5 t -77.21 -45.98 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 0.777 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.496 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 1.4 ttp180 -52.67 -15.39 0.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.414 ' N ' ' C ' ' A' ' 62' ' ' VAL . 21.2 ttpt -97.57 -51.11 4.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.406 ' CG ' HG13 ' A' ' 25' ' ' VAL . 69.4 m80 -89.56 19.15 4.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.632 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.591 ' SG ' HG22 ' A' ' 72' ' ' VAL . 21.9 p -74.78 -172.39 1.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.155 . . . . 0.0 108.268 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 173.92 39.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 109.981 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -142.46 -153.4 0.46 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 10.4 mttt -123.99 -58.64 1.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.31 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -67.51 -52.94 33.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.289 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.414 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 3.3 t -51.05 -31.08 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.591 HG22 ' SG ' ' A' ' 66' ' ' CYS . 5.2 t -85.16 -41.55 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.88 -52.31 50.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.681 HD22 ' CD2' ' A' ' 34' ' ' LEU . 1.1 tp -57.25 -61.92 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.578 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -39.58 -39.89 0.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.251 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.469 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 16.5 mttm -67.0 -57.82 6.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.327 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.5 t -49.14 -45.05 17.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.444 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 62.3 mt -60.99 -33.37 73.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.578 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.0 OUTLIER -73.75 -44.85 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.464 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 7.3 tttt -66.04 -65.72 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 81.3 m-20 -40.33 -56.47 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.833 ' HA ' HD12 ' A' ' 85' ' ' LEU . 49.3 m0 -55.79 -44.09 77.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 108.001 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.464 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -39.67 -56.59 1.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.63 -52.37 64.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.833 HD12 ' HA ' ' A' ' 82' ' ' TRP . 27.2 mt -46.35 -59.31 3.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 1.113 HD11 HD13 ' A' ' 50' ' ' LEU . 7.3 mp -60.16 -52.75 64.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 86' ' ' LEU . 10.2 t70 -40.45 -62.58 0.75 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 62.3 161.26 0.12 Allowed Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.433 1.083 . . . . 0.0 109.987 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 89.03 1.19 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.521 1.801 . . . . 0.0 111.026 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -159.08 164.68 35.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.282 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 15.1 t -90.4 129.5 36.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.418 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 8.8 t -150.55 122.33 8.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 1.112 . . . . 0.0 110.39 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 5.9 mttt 43.52 77.7 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -54.81 -62.03 6.69 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.497 1.123 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -41.75 -57.88 2.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 0.744 . . . . 0.0 110.282 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.48 137.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.255 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -93.72 126.86 39.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 6.1 t -96.59 134.66 39.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.991 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -91.77 138.6 14.34 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 158.59 42.16 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.505 1.792 . . . . 0.0 111.037 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 2.7 m -96.79 -88.86 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 0.0 110.006 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -113.78 167.13 10.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.019 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 O-C-N 124.515 1.135 . . . . 0.0 110.992 179.976 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.03 0 N-CA-C 110.961 -0.855 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 32.8 t -146.42 151.19 37.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 0.782 . . . . 0.0 109.972 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 49.74 82.0 0.05 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 110.005 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 179.66 -63.76 0.08 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 41.4 t -155.74 140.9 17.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 0.763 . . . . 0.0 109.964 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 99.5 p -94.27 87.07 5.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.985 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 97.0 158.49 31.21 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.126 . . . . 0.0 111.009 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 3.4 tpt -164.22 91.13 0.6 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 0.0 110.981 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.41 -169.2 37.37 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.521 1.138 . . . . 0.0 110.973 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.905 HD11 ' HB3' ' A' ' 43' ' ' CYS . 0.6 OUTLIER -70.06 -59.19 3.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 0.754 . . . . 0.0 109.244 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.556 ' HB2' HD22 ' A' ' 49' ' ' LEU . 36.2 tt0 -47.31 -48.23 25.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 110.245 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.731 ' HA ' HD12 ' A' ' 15' ' ' LEU . 3.0 mt-10 -61.14 -25.38 66.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.467 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 2.1 tp10 -85.29 -43.11 14.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.316 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.658 HD22 ' CE ' ' A' ' 45' ' ' MET . 48.0 mt -54.59 -40.07 68.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.731 HD12 ' HA ' ' A' ' 12' ' ' GLU . 3.8 mt -54.92 -67.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.237 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.1 mpt_? -38.72 -45.48 1.12 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 110.252 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.453 HG23 ' HB3' ' A' ' 36' ' ' LEU . 10.3 mt -56.86 -61.01 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.525 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.09 -62.86 1.15 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -40.88 -33.13 0.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -74.8 -50.27 17.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.673 ' O ' HG23 ' A' ' 25' ' ' VAL . 33.1 mt -63.57 -32.51 74.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -75.44 -38.47 59.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.303 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm -69.31 -61.81 1.64 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.757 ' HG3' HG22 ' A' ' 30' ' ' THR . 1.3 ptp -43.2 -37.93 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.673 HG23 ' O ' ' A' ' 21' ' ' LEU . 47.6 t -69.52 -68.35 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.2 t -43.41 -52.14 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.964 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.8 mmt-85 -64.66 -29.06 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.6 OUTLIER 72.76 73.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.422 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.4 OUTLIER -145.18 -55.08 0.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.757 HG22 ' HG3' ' A' ' 24' ' ' MET . 20.6 p 37.15 78.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.31 -6.32 12.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -149.23 55.62 0.49 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.523 1.139 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ALA . . . . . 0.409 ' HB2' ' SD ' ' A' ' 24' ' ' MET . . . -89.21 -45.43 9.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.658 ' HA ' HD12 ' A' ' 37' ' ' LEU . 13.6 tp -44.84 -64.57 0.68 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -40.4 -51.42 2.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.529 ' HB2' HD21 ' A' ' 21' ' ' LEU . 21.7 mt -59.05 -50.94 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.658 HD12 ' HA ' ' A' ' 34' ' ' LEU . 5.5 mt -55.87 -45.31 78.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.256 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 16.3 mttt -51.97 -59.34 4.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -48.73 -54.71 13.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.5 HD11 HD11 ' A' ' 55' ' ' ILE . 88.5 mt -46.08 -57.31 4.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -42.94 -58.84 2.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.31 -59.18 5.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.997 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.905 ' HB3' HD11 ' A' ' 10' ' ' LEU . 94.2 m -42.65 127.82 3.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.71 85.49 1.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.3 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.658 ' CE ' HD22 ' A' ' 14' ' ' LEU . 53.4 tpp -74.07 153.06 39.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.495 ' O ' HD12 ' A' ' 50' ' ' LEU . 73.2 m -141.9 170.08 16.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 4.0 mt -61.33 -51.99 66.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.454 1.097 . . . . 0.0 109.271 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.93 -53.74 45.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.556 HD22 ' HB2' ' A' ' 11' ' ' GLU . 11.1 mt -59.52 -53.87 53.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.727 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.5 OUTLIER -41.11 -45.16 2.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -64.44 -65.75 0.63 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.9 p -50.5 -58.73 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.424 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 58.3 p -59.65 -43.06 94.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.39 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.702 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 69.01 28.8 5.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.691 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -68.01 -21.86 27.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.88 -39.24 77.41 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.702 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.0 p -81.4 -29.43 10.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 0.767 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.711 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.82 -62.74 1.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.656 HG21 ' CH2' ' A' ' 82' ' ' TRP . 60.1 t -47.95 -63.31 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.4 t-20 -45.15 -48.99 12.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -49.62 -32.55 16.78 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.711 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.3 t -84.73 -49.75 15.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.518 0.775 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.471 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 63.9 ttt180 -57.14 -15.78 6.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -86.35 -60.6 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.408 ' ND1' HG13 ' A' ' 25' ' ' VAL . 53.3 m80 -73.4 -45.13 56.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.626 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.597 ' N ' ' O ' ' A' ' 62' ' ' VAL . 5.9 t -57.11 121.9 11.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 108.278 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 1.1 m -104.45 -8.25 19.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.964 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -53.43 -174.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 73' ' ' SER . 5.9 mttm -114.24 -58.01 2.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -62.33 -53.73 50.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.429 HG22 ' HB2' ' A' ' 34' ' ' LEU . 42.0 t -57.5 -35.25 49.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.304 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.98 -21.42 11.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 69' ' ' LYS . 3.7 t -65.16 -67.31 0.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.998 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 74' ' ' LEU . 2.5 mt -50.28 -51.32 45.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.421 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -45.58 -45.7 13.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.284 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.471 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.5 mttt -62.07 -48.87 78.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 20.9 t -56.29 -46.61 81.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.542 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 55.7 mt -52.99 -42.15 65.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.344 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.421 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -63.22 -48.75 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.44 ' C ' ' N ' ' A' ' 82' ' ' TRP . 6.1 tttt -65.59 -68.04 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' ASN . . . . . 0.42 ' C ' ' O ' ' A' ' 80' ' ' LYS . 9.7 m-20 -38.96 -31.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.737 ' HA ' HD12 ' A' ' 85' ' ' LEU . 41.9 m0 -81.95 -54.11 5.59 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -40.06 -41.92 1.32 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.9 -49.1 69.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.315 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.737 HD12 ' HA ' ' A' ' 82' ' ' TRP . 10.3 mt -48.77 -57.83 5.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 1.2 mt -58.87 -50.93 72.14 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -41.19 -59.99 1.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 51.9 p 58.26 157.45 0.09 OUTLIER Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.988 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -39.36 1.24 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.413 1.743 . . . . 0.0 110.964 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 38.1 mtt180 59.34 172.85 0.08 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 110.238 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 4.4 t 40.14 53.52 2.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -132.72 101.11 5.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.408 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 66.59 89.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 124.9 -168.12 17.08 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.53 1.144 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -90.52 149.77 22.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 0.742 . . . . 0.0 110.321 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -107.69 134.85 50.07 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.94 166.71 11.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.321 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.55 155.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 110.025 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -175.7 -146.03 5.72 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 127.56 10.79 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.483 1.781 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.9 108.62 0.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.99 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -168.71 163.53 12.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 0.0 110.02 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.13 . . . . 0.0 111.007 179.995 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -74.69 -58.22 3.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 110.04 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 46.6 89.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.0 109.997 179.938 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -162.74 130.69 2.31 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -118.5 134.47 55.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 0.774 . . . . 0.0 109.98 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.9 t 46.5 88.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.406 1.066 . . . . 0.0 109.991 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 164.19 133.22 1.45 Allowed Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.488 1.117 . . . . 0.0 111.01 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 41.5 mtm -115.4 163.37 15.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 0.756 . . . . 0.0 111.021 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.02 164.44 29.08 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.476 1.11 . . . . 0.0 111.021 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.701 HD23 HD13 ' A' ' 49' ' ' LEU . 5.5 tp -55.37 -56.11 23.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 0.768 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.6 ' OE2' HD23 ' A' ' 49' ' ' LEU . 13.7 tt0 -46.76 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -42.03 -42.66 2.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.266 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -70.34 -45.42 66.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.47 HD22 ' HE1' ' A' ' 45' ' ' MET . 63.8 mt -57.64 -49.23 77.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.581 HD11 ' HG2' ' A' ' 11' ' ' GLU . 3.7 mt -56.7 -43.7 80.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -55.53 -46.13 77.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.302 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.755 HG22 HD11 ' A' ' 55' ' ' ILE . 5.0 mt -59.24 -64.83 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.915 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -41.51 -54.74 3.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.14 -43.24 61.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.57 ' HD3' HD21 ' A' ' 36' ' ' LEU . 1.2 mtpt -62.39 -28.66 69.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.495 ' CD2' HD13 ' A' ' 36' ' ' LEU . 82.2 mt -86.57 -68.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 18' ' ' ALA . 6.0 mm-40 -38.3 -30.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . 1.7 ttpt -75.81 -68.4 0.58 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.964 ' HG3' HG22 ' A' ' 30' ' ' THR . 1.9 ptp -46.44 -37.87 8.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 111.039 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.436 ' N ' ' CG ' ' A' ' 24' ' ' MET . 77.2 t -67.37 -50.51 61.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 4.0 p -59.74 -38.88 82.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -79.35 -28.36 42.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 72.23 61.95 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.86 50.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.964 HG22 ' HG3' ' A' ' 24' ' ' MET . 68.6 p -64.1 105.87 0.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -112.14 -21.39 11.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.501 ' O ' HD12 ' A' ' 36' ' ' LEU . . . -133.26 54.33 0.77 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.448 1.093 . . . . 0.0 110.937 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -84.65 -50.91 7.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.6 tp -47.73 -60.42 2.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -44.86 -46.23 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.57 HD21 ' HD3' ' A' ' 20' ' ' LYS . 26.9 mt -63.49 -48.78 76.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.512 HD22 HD12 ' A' ' 78' ' ' LEU . 24.1 mt -58.06 -33.72 69.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 41' ' ' ASN . 41.8 mttt -63.79 -66.47 0.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.7 mmtt -40.64 -46.2 2.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 48.1 mt -55.66 -49.73 72.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ASN . . . . . 0.432 ' N ' ' O ' ' A' ' 38' ' ' LYS . 24.8 t-20 -65.41 -17.92 64.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.33 31.57 5.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.974 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.38 135.58 42.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 108.344 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.29 70.46 0.59 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.56 ' HE1' HG21 ' A' ' 55' ' ' ILE . 49.1 tpp -62.44 151.23 37.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.12 . . . . 0.0 110.989 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.621 ' HB2' HD12 ' A' ' 49' ' ' LEU . 7.6 m -136.77 162.57 32.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.015 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 19.2 mt -62.36 -55.46 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -49.96 -55.37 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.701 HD13 HD23 ' A' ' 10' ' ' LEU . 15.9 mt -58.75 -48.32 81.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.506 HD21 ' CD2' ' A' ' 82' ' ' TRP . 3.0 mt -39.93 -40.72 1.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 69.7 mt-30 -70.56 -62.28 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 66.9 p -51.0 -58.1 6.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 66.3 p -62.3 -30.88 71.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.404 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.74 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 52.6 33.25 13.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.32 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.915 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.5 tp -69.72 -22.03 24.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.9 -41.4 76.27 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 0.0 111.051 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.74 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.3 p -75.59 -34.24 28.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.546 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -58.17 -66.46 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.349 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.731 HG21 ' CH2' ' A' ' 82' ' ' TRP . 61.8 t -40.54 -66.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -46.12 -49.57 16.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 109.301 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.43 -35.76 5.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.119 . . . . 0.0 110.987 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.558 HG12 ' SG ' ' A' ' 66' ' ' CYS . 2.2 t -80.32 -52.88 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.45 ' HA ' HG22 ' A' ' 72' ' ' VAL . 74.2 ttt-85 -56.86 -16.29 6.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.11 -11.18 26.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.145 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 38.2 m80 -129.26 17.28 6.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.62 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.558 ' SG ' HG12 ' A' ' 62' ' ' VAL . 1.5 m -128.24 117.17 21.04 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.121 . . . . 0.0 108.293 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -87.79 -16.92 32.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.997 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -48.59 172.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -112.44 -32.43 6.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 -82.45 -46.87 12.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.414 ' O ' HD13 ' A' ' 37' ' ' LEU . 24.0 t -63.85 -30.24 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.45 HG22 ' HA ' ' A' ' 63' ' ' ARG . 2.5 t -85.07 -37.59 12.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.55 -57.97 5.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 8.5 tp -61.37 -48.87 79.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.689 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -48.05 -37.43 15.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.434 ' HG2' ' NE ' ' A' ' 63' ' ' ARG . 4.4 mtpm? -69.37 -57.78 4.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.431 ' O ' ' N ' ' A' ' 81' ' ' ASN . 40.4 t -48.11 -39.91 8.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.527 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 72.5 mt -60.81 -41.05 94.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.689 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -65.78 -46.49 88.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.43 ' C ' ' N ' ' A' ' 82' ' ' TRP . 2.0 tttp -68.15 -67.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 81' ' ' ASN . . . . . 0.431 ' N ' ' O ' ' A' ' 77' ' ' VAL . 18.7 m-20 -39.23 -31.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.731 ' CH2' HG21 ' A' ' 59' ' ' VAL . 35.4 m0 -81.31 -54.32 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -40.29 -55.68 2.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 19.4 mtp180 -41.15 -40.36 1.52 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.704 HD12 ' HA ' ' A' ' 82' ' ' TRP . 14.0 mt -59.34 -51.62 69.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.092 . . . . 0.0 109.252 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 88' ' ' SER . 1.3 mt -71.64 -59.68 2.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.425 ' C ' ' O ' ' A' ' 86' ' ' LEU . 0.5 OUTLIER 38.94 31.03 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 86' ' ' LEU . 86.5 p -79.04 147.58 70.11 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.04 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 89' ' ' PRO . . . . . 0.423 ' C ' ' CG ' ' A' ' 90' ' ' ARG . 18.3 Cg_endo -74.97 148.29 35.21 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.489 1.784 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 90' ' ' ARG . . . . . 0.423 ' CG ' ' C ' ' A' ' 89' ' ' PRO . 0.0 OUTLIER 164.85 -30.82 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.496 1.122 . . . . 0.0 110.277 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 6.8 t -63.6 -18.75 64.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.369 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 30.2 p -62.7 103.89 0.47 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.365 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -117.58 150.33 39.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -73.08 -140.23 0.41 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -145.87 166.5 25.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.781 . . . . 0.0 110.275 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 1.5 tmt_? -63.75 132.02 49.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.281 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -125.34 171.17 10.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.261 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 10.0 t -61.22 166.42 3.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.029 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -109.67 143.68 16.62 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -176.46 2.89 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.483 1.781 . . . . 0.0 110.972 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 46.5 t -119.1 -56.16 2.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.951 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 57.34 169.2 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 -179.981 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.3 m -166.08 -58.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 0.766 . . . . 0.0 110.001 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.07 104.52 16.55 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.483 1.115 . . . . 0.0 110.013 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -134.21 -118.0 1.83 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.11 . . . . 0.0 111.02 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.8 t -127.12 129.55 48.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 0.77 . . . . 0.0 110.021 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 16.9 t -162.77 114.18 1.53 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.016 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 80.21 133.94 1.23 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.487 1.117 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 3.3 ptp -110.89 47.78 0.96 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.446 0.733 . . . . 0.0 111.031 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 159.18 153.24 6.75 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.617 HD11 ' HB3' ' A' ' 43' ' ' CYS . 8.8 tp -107.79 -49.69 3.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.68 ' OE2' HD23 ' A' ' 49' ' ' LEU . 18.3 tt0 -47.25 -64.72 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 110.335 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -47.26 -32.91 4.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -75.03 -46.01 37.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.29 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.772 HD22 ' CE ' ' A' ' 45' ' ' MET . 58.9 mt -58.23 -51.51 69.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.502 HD11 ' HG2' ' A' ' 11' ' ' GLU . 1.6 mt -54.26 -45.24 72.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -53.22 -47.87 68.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.536 HG23 ' HB3' ' A' ' 36' ' ' LEU . 6.1 mt -60.31 -69.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 1.027 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -39.12 -62.9 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.17 -44.39 3.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.2 OUTLIER -61.5 -48.05 82.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.872 ' O ' HG23 ' A' ' 25' ' ' VAL . 4.5 mt -63.64 -46.11 87.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 -46.29 -41.96 13.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.313 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -67.69 -55.89 11.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.346 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.537 ' HB3' HG22 ' A' ' 30' ' ' THR . 0.9 OUTLIER -49.72 -46.21 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.872 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.3 t -60.22 -50.5 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 47.2 t -53.98 -56.99 12.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.989 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.82 -8.89 52.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 50.37 70.37 0.52 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tptt -172.9 60.34 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.855 HG21 HG13 ' A' ' 62' ' ' VAL . 3.0 p -66.93 78.48 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.406 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -89.58 40.62 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.32 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 157.65 50.13 0.01 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.485 1.115 . . . . 0.0 110.996 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ALA . . . . . 0.568 ' HB2' ' HB ' ' A' ' 30' ' ' THR . . . -86.97 -39.68 15.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.787 . . . . 0.0 109.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.696 HD22 ' HE2' ' A' ' 38' ' ' LYS . 1.8 mt -44.12 -70.85 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.48 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.3 m-20 -33.81 -52.06 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.536 ' HB3' HG23 ' A' ' 17' ' ' ILE . 25.3 mt -59.19 -54.63 44.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 34' ' ' LEU . 7.1 mt -56.06 -53.68 54.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.696 ' HE2' HD22 ' A' ' 34' ' ' LEU . 54.7 mttm -44.21 -58.2 3.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 42' ' ' SER . 1.1 mptp? -48.45 -55.53 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.572 HD11 HD11 ' A' ' 55' ' ' ILE . 54.0 mt -46.52 -55.99 6.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -52.12 -27.16 13.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 39' ' ' LYS . 0.1 OUTLIER -106.35 40.87 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.028 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.617 ' HB3' HD11 ' A' ' 10' ' ' LEU . 51.0 m -137.1 133.77 35.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 108.317 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -73.08 68.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.772 ' CE ' HD22 ' A' ' 14' ' ' LEU . 10.8 ttm -71.68 150.93 44.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 111.034 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -130.11 -175.78 3.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.004 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.695 HG13 HD23 ' A' ' 85' ' ' LEU . 56.3 mt -72.56 -55.36 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.529 ' O ' HG23 ' A' ' 52' ' ' THR . 3.2 tt0 -49.48 -50.31 41.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.308 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.68 HD23 ' OE2' ' A' ' 11' ' ' GLU . 9.2 mt -65.13 -40.76 94.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.857 HD12 HD22 ' A' ' 85' ' ' LEU . 3.3 mt -51.53 -22.25 3.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.8 mt-30 -93.69 -64.24 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.529 HG23 ' O ' ' A' ' 48' ' ' GLN . 69.2 p -45.97 -58.14 3.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.404 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 25.7 p -63.69 -33.01 74.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.794 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.1 mtt180 58.57 30.67 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.24 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 1.027 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -67.73 -20.41 26.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.29 -33.68 71.43 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.794 HG12 ' O ' ' A' ' 54' ' ' ARG . 9.5 p -87.37 -30.99 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 0.0 109.34 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.747 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -63.22 -56.93 12.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.735 HG21 ' CH2' ' A' ' 82' ' ' TRP . 87.0 t -53.34 -61.27 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.238 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -49.14 -44.58 42.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.138 . . . . 0.0 109.344 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.11 -34.28 31.49 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.515 1.134 . . . . 0.0 110.98 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.855 HG13 HG21 ' A' ' 30' ' ' THR . 2.3 t -81.69 -53.28 12.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 0.735 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.477 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 65.6 ttt180 -52.0 -19.99 2.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -99.5 -40.15 7.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.088 . . . . 0.0 109.323 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.494 ' CD2' HG12 ' A' ' 25' ' ' VAL . 3.3 m80 -86.76 15.12 6.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 0.0 109.611 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.1 OUTLIER -153.36 136.71 15.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 108.324 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 67' ' ' SER . . . . . 0.404 ' O ' ' O ' ' A' ' 68' ' ' ASP . 37.8 m -113.56 14.1 18.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.021 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' ASP . . . . . 0.404 ' O ' ' O ' ' A' ' 67' ' ' SER . 11.4 m-20 -54.37 -170.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 73' ' ' SER . 22.7 mttt -118.75 -57.32 2.05 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -69.95 -46.89 64.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.665 HG22 ' HG ' ' A' ' 34' ' ' LEU . 49.9 t -67.67 -32.08 55.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -82.16 -30.53 9.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.253 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.6 OUTLIER -56.89 -66.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 74' ' ' LEU . 0.4 OUTLIER -50.77 -46.95 59.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.614 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -51.88 -46.08 64.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.477 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 78.8 mttt -64.98 -52.5 55.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -53.71 -44.2 57.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.406 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 49.2 mt -56.0 -35.54 66.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.614 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -72.12 -48.93 46.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.4 tttt -63.6 -63.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -42.18 -50.98 4.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.735 ' CH2' HG21 ' A' ' 59' ' ' VAL . 33.8 m0 -63.38 -41.71 98.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 108.008 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 87' ' ' ASP . 1.4 tttt -36.94 -53.98 0.95 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -37.15 -56.34 0.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.857 HD22 HD12 ' A' ' 50' ' ' LEU . 8.5 mp -40.0 -53.88 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.471 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.1 mt -77.15 -61.58 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.471 ' C ' ' O ' ' A' ' 86' ' ' LEU . 4.1 p-10 35.27 42.83 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.268 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -107.78 152.47 41.58 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.537 1.148 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -49.04 0.16 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.508 1.794 . . . . 0.0 111.003 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 49.51 90.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 1.7 t -63.43 114.66 4.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.423 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 5.6 t -168.81 150.75 4.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 110.382 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.11 126.17 54.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -124.11 -179.09 15.63 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.493 1.121 . . . . 0.0 111.012 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -124.01 149.31 46.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.744 . . . . 0.0 110.329 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 14.5 ttm180 -81.04 128.09 33.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.285 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -99.93 111.16 23.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.59 163.53 14.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 110.024 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 147.54 -79.41 0.22 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.525 1.141 . . . . 0.0 111.004 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 56.44 4.28 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.5 1.79 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 14.5 p -94.09 141.01 29.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.11 . . . . 0.0 109.988 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 46.2 t -138.71 111.92 8.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.989 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 179.991 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.961 -0.855 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.54 155.44 40.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 110.046 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 95.3 p -59.48 117.18 4.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.999 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -137.71 76.05 0.37 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.552 1.158 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 96.7 p -124.71 153.89 41.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 0.773 . . . . 0.0 109.983 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 10.3 p 58.16 168.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.978 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 113.14 -152.7 17.91 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.539 1.149 . . . . 0.0 111.038 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.2 tpt -95.38 147.75 23.18 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 139.09 -157.62 24.95 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.611 HD11 ' HB3' ' A' ' 43' ' ' CYS . 11.8 tp -124.88 -62.04 1.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.425 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 35.3 tt0 -46.27 -63.86 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.123 . . . . 0.0 110.326 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.7 mp0 -49.14 -27.99 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -80.74 -47.65 13.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 110.284 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.704 HD22 ' CE ' ' A' ' 45' ' ' MET . 85.2 mt -51.37 -49.42 61.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.9 mt -58.77 -48.32 81.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.15 -45.63 61.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.509 1.131 . . . . 0.0 110.326 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.651 HG22 HD11 ' A' ' 55' ' ' ILE . 4.4 mt -60.92 -66.61 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 1.058 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -41.16 -58.94 1.64 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -44.49 -40.36 5.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.523 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.2 OUTLIER -67.31 -51.36 53.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.3 mt -59.7 -59.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -43.94 -43.36 6.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 110.326 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.7 tppt? -62.9 -64.89 0.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.445 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.7 OUTLIER -38.19 -48.47 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 111.049 179.969 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.451 HG13 ' ND1' ' A' ' 65' ' ' HIS . 69.1 t -61.42 -62.15 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.1 t -42.85 -49.57 5.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.117 . . . . 0.0 110.005 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 28.4 mmt180 -72.3 -28.44 63.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 71.03 75.52 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 -55.83 0.24 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 46.2 p 42.41 85.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 110.401 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -120.41 8.16 10.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -164.22 53.56 0.28 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -85.68 -38.16 18.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 0.0 109.288 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.411 ' CD1' HD12 ' A' ' 74' ' ' LEU . 12.3 tp -50.87 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.1 m-20 -39.94 -48.23 2.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.523 HD21 ' HD3' ' A' ' 20' ' ' LYS . 13.8 mt -64.15 -59.07 4.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.3 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 7.7 mt -48.37 -39.83 23.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.422 ' O ' ' N ' ' A' ' 41' ' ' ASN . 43.6 mttt -57.47 -65.92 0.55 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.5 mmtm -41.9 -51.61 4.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.412 HD11 HD11 ' A' ' 55' ' ' ILE . 77.6 mt -52.57 -44.82 66.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' ' O ' ' A' ' 38' ' ' LYS . 15.7 t-20 -65.06 -27.39 68.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 1.4 t -110.92 46.27 1.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.989 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.611 ' HB3' HD11 ' A' ' 10' ' ' LEU . 2.3 m -141.53 127.39 19.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 108.319 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.467 ' O ' HD21 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.67 74.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.952 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.704 ' CE ' HD22 ' A' ' 14' ' ' LEU . 9.8 ttm -73.64 151.23 40.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.572 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.3 m -130.79 171.58 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.008 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.556 HD12 ' HG ' ' A' ' 86' ' ' LEU . 11.4 mm -68.38 -60.69 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.525 ' O ' HG23 ' A' ' 52' ' ' THR . 17.5 tm0? -49.36 -45.74 46.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.572 HD12 ' HB2' ' A' ' 46' ' ' SER . 56.2 mt -65.57 -45.43 83.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.518 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.8 OUTLIER -42.62 -40.69 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.939 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.3 mt-30 -72.33 -65.22 0.81 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.525 HG23 ' O ' ' A' ' 48' ' ' GLN . 73.1 p -44.36 -40.8 5.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.392 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 75.3 p -82.85 -34.82 26.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.338 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.893 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 55.11 34.13 21.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 1.058 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.4 tp -69.63 -20.51 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.17 -28.4 54.19 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.535 1.147 . . . . 0.0 111.01 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.893 HG12 ' O ' ' A' ' 54' ' ' ARG . 14.9 p -89.88 -29.31 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.318 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.419 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -64.82 -60.57 2.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.69 HG21 ' CH2' ' A' ' 82' ' ' TRP . 90.0 t -48.87 -63.19 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.438 ' O ' ' N ' ' A' ' 63' ' ' ARG . 20.8 t-20 -44.42 -55.13 5.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.76 -37.94 0.44 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.491 1.119 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.576 ' O ' ' N ' ' A' ' 66' ' ' CYS . 6.3 t -77.64 -48.05 24.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.466 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.2 OUTLIER -51.69 -16.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.421 ' N ' ' C ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -93.23 -53.82 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.451 ' ND1' HG13 ' A' ' 25' ' ' VAL . 54.8 m80 -89.78 19.46 4.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.626 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.576 ' N ' ' O ' ' A' ' 62' ' ' VAL . 26.4 p -72.33 -167.33 0.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 108.283 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 55.7 p -178.36 -37.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.007 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -73.72 -168.25 0.56 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 4.7 mmtt -110.1 -62.73 1.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.312 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -58.15 -31.71 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.274 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 16.0 t -72.56 -23.8 21.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.569 HG22 ' SG ' ' A' ' 66' ' ' CYS . 6.9 t -92.72 -50.61 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 3.8 t -44.56 -50.13 9.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.991 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.411 HD12 ' CD1' ' A' ' 34' ' ' LEU . 5.5 mt -60.41 -58.45 8.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.723 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -44.82 -35.6 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.459 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 51.7 mttt -69.42 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -47.57 -45.79 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 78.3 mt -58.82 -39.39 81.03 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 109.336 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.723 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.2 mp -68.27 -55.97 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.1 tttp -54.45 -63.34 1.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 81' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 80' ' ' LYS . 35.6 m-20 -39.37 -59.2 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.774 ' CH2' HG23 ' A' ' 55' ' ' ILE . 54.4 m0 -58.12 -42.54 85.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 108.019 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -53.44 -21.36 5.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -94.27 -35.0 12.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.285 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.437 HD12 ' HD1' ' A' ' 82' ' ' TRP . 13.8 mt -51.6 -43.09 62.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.556 ' HG ' HD12 ' A' ' 47' ' ' ILE . 0.9 OUTLIER -67.29 -44.94 78.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -72.25 85.89 1.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.348 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 17.4 p -85.21 154.23 60.0 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 110.011 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 116.4 4.57 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.518 1.799 . . . . 0.0 111.014 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 14.0 ttm-85 -146.33 156.49 43.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.128 . . . . 0.0 110.302 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 4.5 p -105.1 170.34 7.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.411 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 15.3 t -110.44 153.6 24.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 110.419 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.6 123.24 26.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 168.26 112.11 0.26 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.497 1.123 . . . . 0.0 111.018 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -164.74 141.45 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 0.752 . . . . 0.0 110.31 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.06 155.16 0.98 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -47.69 125.08 8.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.1 t -147.45 159.26 43.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.014 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -64.13 111.65 4.33 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.51 1.131 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 176.58 9.73 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.525 1.802 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 87.9 p -128.5 159.09 36.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.976 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 64.89 146.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.979 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.983 179.964 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -162.98 116.51 1.64 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 0.768 . . . . 0.0 110.018 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -171.35 147.88 2.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.987 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -128.65 -59.0 0.11 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.3 m -57.16 146.59 27.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 0.734 . . . . 0.0 109.993 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.5 m -46.08 167.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.008 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 106.58 81.06 1.38 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.471 1.107 . . . . 0.0 110.993 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -130.71 152.25 50.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.752 . . . . 0.0 110.95 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.89 -62.44 4.02 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.493 1.121 . . . . 0.0 110.969 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.835 HD12 ' OE2' ' A' ' 13' ' ' GLU . 1.0 OUTLIER -59.06 -59.69 5.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 0.786 . . . . 0.0 109.27 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.656 ' O ' HD12 ' A' ' 15' ' ' LEU . 18.7 tt0 -38.12 -36.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.157 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' LEU . 6.0 mt-10 -72.23 -68.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.835 ' OE2' HD12 ' A' ' 10' ' ' LEU . 4.7 pt-20 -41.27 -33.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.259 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.5 HD22 ' HE1' ' A' ' 45' ' ' MET . 44.3 mt -64.12 -50.71 67.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 11' ' ' GLU . 1.7 mt -61.49 -48.48 80.9 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -50.9 -46.52 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ILE . . . . . 0.622 HD12 ' O ' ' A' ' 13' ' ' GLU . 4.5 mt -59.2 -63.69 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.738 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -39.87 -60.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.27 -48.22 9.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HE2' HD11 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -58.07 -51.55 69.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 34.6 mt -58.69 -64.55 0.89 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 -38.66 -49.19 1.54 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 ttpt -57.05 -60.14 4.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.332 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.426 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -43.15 -49.67 6.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.985 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 62.0 t -63.98 -49.16 82.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.6 -45.29 63.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.7 mtt85 -86.13 10.92 13.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.74 68.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.19 -62.13 0.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' LYS . 81.4 p 36.77 81.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 110.405 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 tm-20 -110.71 -43.12 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -114.97 51.85 0.69 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.441 1.088 . . . . 0.0 110.977 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -80.87 -37.13 30.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.413 ' HA ' HD12 ' A' ' 37' ' ' LEU . 13.6 tp -44.37 -65.52 0.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.347 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -39.58 -51.06 2.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.252 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.6 HD11 ' HE2' ' A' ' 20' ' ' LYS . 17.3 mt -59.34 -54.26 48.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.561 ' HB2' HD23 ' A' ' 74' ' ' LEU . 6.3 mt -54.3 -43.91 71.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.361 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.408 ' HA ' HD21 ' A' ' 74' ' ' LEU . 21.9 mttt -48.92 -68.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.936 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 42' ' ' SER . 0.3 OUTLIER -40.15 -58.23 1.51 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.552 HD11 HD11 ' A' ' 55' ' ' ILE . 83.9 mt -45.01 -54.37 6.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' HD21 ' A' ' 78' ' ' LEU . 52.9 t30 -52.04 -34.75 44.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 39' ' ' LYS . 1.7 t -103.01 44.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 110.015 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.56 ' HB3' HD11 ' A' ' 10' ' ' LEU . 53.8 m -138.94 138.04 36.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 108.275 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.42 74.0 3.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.256 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' MET . . . . . 0.669 ' CE ' HG21 ' A' ' 55' ' ' ILE . 59.5 tpp -68.03 153.85 42.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' SER . . . . . 0.525 ' O ' HD12 ' A' ' 50' ' ' LEU . 9.8 m -139.55 172.34 12.95 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.461 ' CG1' ' HB3' ' A' ' 85' ' ' LEU . 74.6 mt -68.3 -56.0 14.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.311 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.844 ' O ' HG23 ' A' ' 52' ' ' THR . 0.1 OUTLIER -51.86 -44.89 63.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.318 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.499 HD23 ' OE2' ' A' ' 11' ' ' GLU . 70.9 mt -68.46 -44.0 75.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 46' ' ' SER . 0.4 OUTLIER -52.02 -23.06 4.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 -89.87 -49.24 6.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.844 HG23 ' O ' ' A' ' 48' ' ' GLN . 33.9 p -64.04 -47.82 78.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.584 1.177 . . . . 0.0 110.427 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 69.4 p -77.21 -27.35 53.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.405 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' ARG . . . . . 0.713 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.64 33.61 8.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ILE . . . . . 0.738 HD12 ' HB2' ' A' ' 18' ' ' ALA . 2.2 tp -68.05 -28.52 41.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -48.89 -48.85 30.0 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.958 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.713 HG12 ' O ' ' A' ' 54' ' ' ARG . 14.5 p -70.61 -28.62 35.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.421 ' HB3' ' O ' ' A' ' 55' ' ' ILE . . . -66.51 -63.67 1.02 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.637 HG21 ' CH2' ' A' ' 82' ' ' TRP . 55.8 t -47.37 -63.08 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 59' ' ' VAL . 29.2 t-20 -39.72 -57.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -39.05 -51.58 2.69 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 62' ' ' VAL . . . . . 0.566 ' O ' ' N ' ' A' ' 66' ' ' CYS . 61.1 t -57.46 -47.53 84.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.519 0.776 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.505 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 6.2 mtp180 -56.58 -11.72 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.66 -56.94 2.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 60.1 m80 -89.86 18.64 5.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.639 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.589 ' HB2' HG23 ' A' ' 72' ' ' VAL . 6.9 p -65.61 173.47 2.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 0.0 108.297 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 67' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 66' ' ' CYS . 0.3 OUTLIER 166.4 39.55 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.097 . . . . 0.0 109.96 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 68' ' ' ASP . . . . . 0.522 ' O ' ' N ' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -137.96 7.87 2.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.411 ' O ' ' HB ' ' A' ' 72' ' ' VAL . 4.6 mtmm 60.67 -78.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.522 ' N ' ' O ' ' A' ' 68' ' ' ASP . 2.3 mp0 -52.26 -29.73 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 12.0 t -73.17 -16.89 17.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.589 HG23 ' HB2' ' A' ' 66' ' ' CYS . 6.2 t -91.71 -51.51 11.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -40.74 -53.82 2.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.017 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 74' ' ' LEU . . . . . 0.561 HD23 ' HB2' ' A' ' 37' ' ' LEU . 1.8 tp -59.45 -63.51 1.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 75' ' ' ALA . . . . . 0.505 ' HB3' ' HG3' ' A' ' 63' ' ' ARG . . . -38.31 -41.09 0.59 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.477 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 3.9 mttm -65.08 -57.52 8.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 32.2 t -47.96 -41.69 9.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.422 HD21 ' N ' ' A' ' 41' ' ' ASN . 66.1 mt -62.79 -33.47 75.25 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.513 ' CD1' HG12 ' A' ' 59' ' ' VAL . 1.1 mp -74.29 -45.93 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -67.23 -64.56 0.83 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 79.2 m-20 -40.81 -55.95 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 82' ' ' TRP . . . . . 0.637 ' CH2' HG21 ' A' ' 59' ' ' VAL . 44.9 m0 -57.6 -42.66 83.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 107.98 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -37.09 -56.03 0.92 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.425 ' C ' ' O ' ' A' ' 83' ' ' LYS . 87.5 mtt180 -36.81 -56.83 0.83 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 110.297 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.492 HD22 ' CD1' ' A' ' 50' ' ' LEU . 8.6 mp -40.05 -55.14 2.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.344 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.466 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.0 OUTLIER -74.95 -61.36 1.91 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 109.301 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.466 ' C ' ' O ' ' A' ' 86' ' ' LEU . 6.0 p-10 35.25 37.01 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 88' ' ' SER . . . . . 0.435 ' N ' ' O ' ' A' ' 86' ' ' LEU . 1.5 m -74.22 149.55 87.07 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.044 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 160.27 40.5 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.502 1.791 . . . . 0.0 111.033 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -127.0 142.53 51.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 110.323 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 25.5 p -80.88 83.12 6.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.391 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 5.6 m -58.71 -60.71 3.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.404 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.62 152.5 15.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -106.97 -127.54 5.8 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.12 . . . . 0.0 111.004 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -53.44 -60.1 3.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 110.294 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -160.05 -55.81 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.254 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 39.26 83.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.284 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -175.86 155.25 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.991 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -81.02 -179.44 53.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.477 1.111 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.84 34.35 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.463 1.77 . . . . 0.0 111.026 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -132.08 168.06 18.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.012 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 20.7 p -149.56 159.7 44.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.001 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.493 1.12 . . . . 0.0 110.998 179.971 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.498 HD21 ' O ' ' A' ' 44' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.655 ' O ' HD12 ' A' ' 15' ' ' LEU . 24.1 tt0 -37.6 -36.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.147 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.75 -60.15 2.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.651 ' O ' HD12 ' A' ' 17' ' ' ILE . 4.5 pt-20 -52.57 -38.31 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.716 HD21 ' HB3' ' A' ' 43' ' ' CYS . 84.4 mt -59.24 -51.09 71.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.655 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.5 mt -60.58 -51.55 68.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -48.93 -39.78 27.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.651 HD12 ' O ' ' A' ' 13' ' ' GLU . 5.1 mt -65.36 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -39.84 -61.78 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.18 -49.48 3.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.586 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.07 -52.5 65.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.632 HD12 HD11 ' A' ' 55' ' ' ILE . 59.9 mt -60.55 -63.81 1.17 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.7 mm-40 -41.08 -42.92 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.42 -54.93 32.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.316 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -49.19 -51.01 35.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.462 HG23 ' O ' ' A' ' 21' ' ' LEU . 18.4 t -54.99 -48.36 75.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -57.13 -44.72 83.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.952 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 26.9 mmt180 -83.57 2.74 35.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.41 73.53 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.39 -60.7 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 12.2 p 44.24 83.0 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -106.85 -50.02 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -110.62 54.75 0.53 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.452 1.095 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.68 -42.68 27.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.403 ' HB2' HG22 ' A' ' 71' ' ' VAL . 11.4 tp -47.43 -58.36 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -46.55 -47.32 19.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.586 HD21 ' HD3' ' A' ' 20' ' ' LYS . 38.3 mt -63.63 -55.15 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.471 HD22 HD12 ' A' ' 78' ' ' LEU . 9.5 mt -52.04 -51.16 59.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 52.4 mttt -44.13 -65.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 6.7 mmtm -43.22 -56.35 3.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.498 HD21 HG21 ' A' ' 17' ' ' ILE . 92.6 mt -44.95 -54.85 6.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -52.05 -38.18 56.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.64 36.1 1.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.985 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.716 ' HB3' HD21 ' A' ' 14' ' ' LEU . 57.7 m -135.43 114.72 12.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 108.297 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.498 ' O ' HD21 ' A' ' 10' ' ' LEU . 1.7 tt0 -54.69 101.15 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.566 ' HE3' ' CZ2' ' A' ' 82' ' ' TRP . 50.1 tpp -88.19 155.88 19.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 111.054 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.575 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.4 m -144.39 162.46 36.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.02 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.437 ' H ' HD12 ' A' ' 47' ' ' ILE . 3.4 mp -60.9 -56.51 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.819 ' O ' HG23 ' A' ' 52' ' ' THR . 0.6 OUTLIER -52.22 -43.16 64.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.575 HD12 ' HB2' ' A' ' 46' ' ' SER . 22.9 mt -71.14 -37.07 72.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 50' ' ' LEU . 12.9 mt -53.56 -25.44 17.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 54.3 mt-30 -88.79 -44.08 10.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.819 HG23 ' O ' ' A' ' 48' ' ' GLN . 24.6 p -67.45 -57.23 6.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.419 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.548 HG22 ' HG ' ' A' ' 15' ' ' LEU . 60.1 p -68.47 -23.93 64.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.393 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.662 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.3 mmt180 42.47 30.7 0.23 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.651 HG23 ' CH2' ' A' ' 82' ' ' TRP . 6.1 tp -68.06 -26.07 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -49.04 -43.32 31.77 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.483 1.114 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.662 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.9 p -79.16 -28.74 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.597 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -61.62 -57.41 12.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.686 HG21 ' CH2' ' A' ' 82' ' ' TRP . 59.6 t -51.77 -63.74 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.138 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -43.53 -47.52 7.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -48.23 -37.73 18.02 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.597 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -79.38 -53.08 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.566 0.804 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 72.2 ttt-85 -50.28 -20.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttm -95.31 -42.67 8.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 16.2 m-70 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.618 179.985 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 73' ' ' SER . 10.2 tttt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.51 -46.79 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.338 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.403 HG22 ' HB2' ' A' ' 34' ' ' LEU . 63.0 t -68.96 -28.32 39.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.411 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.5 t -86.02 -39.2 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.573 1.171 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 13.0 t -58.2 -67.56 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.471 1.107 . . . . 0.0 110.002 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.467 ' CD1' ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -45.27 -38.2 5.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.475 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -61.8 -42.58 99.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 73' ' ' SER . 3.2 mtpm? -62.09 -51.2 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 39.6 t -53.04 -43.37 47.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.551 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 57.1 mt -58.55 -36.3 73.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.475 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -72.97 -51.3 27.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.7 OUTLIER -56.7 -62.43 1.74 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 109.331 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -46.64 -51.95 14.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.686 ' CH2' HG21 ' A' ' 59' ' ' VAL . 51.9 m0 -61.83 -30.01 70.55 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -54.95 -33.28 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.606 HD21 ' O ' ' A' ' 44' ' ' GLN . 12.4 tp . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.447 ' CG ' HD22 ' A' ' 49' ' ' LEU . 79.2 tt0 -42.21 -71.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 110.264 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.721 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -39.08 -40.99 0.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -70.26 -54.02 14.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.43 HD22 ' CE ' ' A' ' 45' ' ' MET . 58.6 mt -46.65 -39.41 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.721 HD12 ' HA ' ' A' ' 12' ' ' GLU . 2.4 mt -58.96 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.9 mtp85 -39.63 -38.55 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.477 ' HA ' HD22 ' A' ' 36' ' ' LEU . 6.3 mt -64.98 -64.75 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.438 ' HB2' ' CD1' ' A' ' 55' ' ' ILE . . . -47.64 -63.67 0.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 109.335 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -31.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -76.76 -54.03 7.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.325 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.489 ' O ' HG23 ' A' ' 25' ' ' VAL . 15.2 mt -56.56 -41.62 77.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.152 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -53.89 -59.87 4.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 20' ' ' LYS . 4.1 ptpt -55.84 -42.82 76.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.429 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 1.0 OUTLIER -57.06 -30.85 64.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.489 HG23 ' O ' ' A' ' 21' ' ' LEU . 56.1 t -81.61 -67.78 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 72.6 m -42.63 -52.02 5.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.97 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.7 mtp85 -66.07 -29.42 69.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 77.33 74.48 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.428 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.1 OUTLIER -141.85 -66.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 29' ' ' LYS . 43.1 p 36.54 52.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -83.56 -34.85 25.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 110.295 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -125.81 60.66 0.63 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.54 -34.13 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.764 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.577 ' HB2' HG22 ' A' ' 71' ' ' VAL . 13.6 tp -44.04 -67.22 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -40.04 -50.72 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 17' ' ' ILE . 25.0 mt -59.16 -48.3 82.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.486 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.0 mt -60.3 -40.67 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.368 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -52.1 -68.26 0.18 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -40.32 -45.57 2.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.544 HD11 HD11 ' A' ' 55' ' ' ILE . 95.1 mt -59.68 -52.2 66.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 28.0 t30 -58.35 -26.86 63.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.84 45.23 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.428 ' HB3' HD11 ' A' ' 10' ' ' LEU . 1.3 m -139.31 134.46 32.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 108.314 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.606 ' O ' HD21 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.29 73.19 0.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.811 ' CE ' HG21 ' A' ' 55' ' ' ILE . 60.3 tpp -65.89 153.13 42.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 111.008 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.424 ' N ' ' HG3' ' A' ' 45' ' ' MET . 0.3 OUTLIER -135.22 149.79 49.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.029 179.953 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.404 HD13 ' HA ' ' A' ' 47' ' ' ILE . 11.6 mm -53.74 -49.23 58.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.534 ' O ' HG23 ' A' ' 52' ' ' THR . 35.2 tt0 -53.53 -51.26 63.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.295 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.447 HD22 ' CG ' ' A' ' 11' ' ' GLU . 76.8 mt -61.69 -47.88 83.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.559 HD21 ' CD2' ' A' ' 82' ' ' TRP . 3.4 mt -43.39 -27.8 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 109.255 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.4 mt-30 -85.74 -53.26 5.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.297 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.534 HG23 ' O ' ' A' ' 48' ' ' GLN . 30.5 p -62.15 -58.36 8.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 60.1 p -65.61 -25.75 67.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.367 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.515 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.5 OUTLIER 50.28 33.03 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.303 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.811 HG21 ' CE ' ' A' ' 45' ' ' MET . 7.6 tp -67.86 -24.8 31.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.89 -49.19 72.92 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.515 HG12 ' O ' ' A' ' 54' ' ' ARG . 6.2 p -70.78 -36.05 63.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 0.784 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.762 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -55.76 -59.02 5.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.268 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.642 HG21 ' CH2' ' A' ' 82' ' ' TRP . 65.7 t -47.85 -66.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 t-20 -44.62 -49.61 10.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.7 -28.28 5.12 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.44 1.088 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.5 t -88.61 -56.64 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.527 0.781 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.2 ttt-85 -49.28 -22.09 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -52.62 6.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.429 ' CD2' HG13 ' A' ' 25' ' ' VAL . 97.5 m-70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.628 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 73' ' ' SER . 13.8 mttp . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.14 -41.35 97.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.577 HG22 ' HB2' ' A' ' 34' ' ' LEU . 3.5 t -66.41 -31.07 51.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.451 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.6 t -85.47 -28.12 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.356 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.1 OUTLIER -66.04 -58.89 4.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.958 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.505 HD22 ' CD1' ' A' ' 34' ' ' LEU . 0.9 OUTLIER -51.4 -46.2 62.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.658 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -53.08 -39.16 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.451 ' HD2' HG12 ' A' ' 72' ' ' VAL . 1.8 mtpm? -66.63 -56.88 8.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 40.6 t -48.26 -40.92 10.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.482 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 77.4 mt -60.67 -34.7 74.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.658 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -74.86 -45.46 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.475 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 8.6 tttt -65.28 -64.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -41.94 -54.58 3.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.642 ' CH2' HG21 ' A' ' 59' ' ' VAL . 41.3 m0 -58.23 -41.71 84.71 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.01 -59.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.546 ' CD2' HD12 ' A' ' 14' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.645 ' OE2' HD23 ' A' ' 49' ' ' LEU . 5.6 tt0 -38.86 -63.42 0.53 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 110.283 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -48.65 -36.26 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 tt0 -74.2 -56.11 5.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.576 HD22 ' CE ' ' A' ' 45' ' ' MET . 77.7 mt -47.86 -44.1 28.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.459 ' HG ' HG22 ' A' ' 53' ' ' THR . 3.6 mt -63.99 -49.03 74.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.33 -43.67 53.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.43 HG22 HD11 ' A' ' 55' ' ' ILE . 5.1 mt -62.3 -64.53 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.39 -62.04 0.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt -43.15 -47.86 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.545 ' HE3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -58.97 -53.73 55.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.515 ' O ' HG23 ' A' ' 25' ' ' VAL . 79.0 mt -58.52 -62.93 1.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -39.32 -47.29 1.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttmt -61.33 -57.56 11.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.418 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -45.44 -49.15 13.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.515 HG23 ' O ' ' A' ' 21' ' ' LEU . 24.7 t -56.07 -52.77 46.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.92 -44.49 74.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.042 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.5 mtp-105 -79.98 3.4 20.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.312 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.01 64.41 0.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.4 -59.62 0.96 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.84 77.14 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.357 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -101.05 -54.18 2.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.926 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -101.06 52.73 0.89 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -48.12 17.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 34' ' ' LEU . 8.3 tp -42.01 -65.72 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -41.25 -49.38 3.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.545 HD11 ' HE3' ' A' ' 20' ' ' LYS . 42.6 mt -61.41 -54.07 48.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.7 mt -52.76 -46.02 67.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.43 ' O ' ' N ' ' A' ' 41' ' ' ASN . 64.4 mttt -49.26 -68.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt -40.2 -49.17 2.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.715 HD11 HD11 ' A' ' 55' ' ' ILE . 90.0 mt -57.61 -48.28 79.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . 0.435 ' N ' HD21 ' A' ' 78' ' ' LEU . 11.9 t30 -62.44 -28.35 69.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -108.59 41.15 1.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -135.85 138.27 42.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -74.99 72.71 2.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.675 ' CE ' HG21 ' A' ' 55' ' ' ILE . 49.2 tpp -65.72 154.17 39.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.966 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.963 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.2 m -139.76 171.05 14.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.968 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 49.2 mt -67.49 -59.91 3.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 15.1 tt0 -48.71 -51.94 26.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.963 HD12 ' HB2' ' A' ' 46' ' ' SER . 8.8 mt -60.56 -50.51 73.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.541 HD12 ' O ' ' A' ' 46' ' ' SER . 0.5 OUTLIER -40.8 -32.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 89.2 mt-30 -79.07 -60.62 2.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.335 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.1 p -53.02 -49.34 66.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.461 ' H ' ' HG1' ' A' ' 53' ' ' THR . 64.8 p -73.62 -28.17 61.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.423 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.586 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.24 32.03 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.715 HD11 HD11 ' A' ' 40' ' ' LEU . 4.6 tp -69.35 -23.72 26.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.254 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -53.12 -46.55 62.04 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.586 HG12 ' O ' ' A' ' 54' ' ' ARG . 13.6 p -76.37 -28.96 18.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.515 0.774 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.792 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -61.04 -55.8 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.696 HG21 ' CH2' ' A' ' 82' ' ' TRP . 75.9 t -56.42 -64.28 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 24.9 t-20 -43.33 -50.44 6.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . 0.53 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -47.46 -33.7 8.64 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -81.84 -55.25 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.776 . . . . 0.0 109.283 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.431 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 54.5 ttt-85 -49.92 -20.59 0.94 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.402 ' N ' ' C ' ' A' ' 62' ' ' VAL . 3.8 tttt -97.64 -40.44 8.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.53 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 12.4 m-70 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.573 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -62.44 -52.35 63.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.31 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 78.3 t -58.89 -30.79 43.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.83 -26.87 7.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' LYS . 1.4 t -67.85 -63.3 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.007 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.416 ' HA ' HD12 ' A' ' 74' ' ' LEU . 1.0 OUTLIER -47.88 -48.5 31.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.428 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -47.25 -45.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.431 ' CG ' ' HD2' ' A' ' 63' ' ' ARG . 4.9 mtpm? -66.92 -52.08 47.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 74.6 t -41.92 -42.53 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.435 HD21 ' N ' ' A' ' 41' ' ' ASN . 78.1 mt -62.39 -54.44 40.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.428 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.6 mp -53.98 -42.35 53.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.339 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -58.22 -59.22 5.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 31.6 m-80 -59.02 -41.76 88.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.696 ' CH2' HG21 ' A' ' 59' ' ' VAL . 53.8 m0 -69.73 -13.93 62.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.486 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.3 OUTLIER -66.53 -55.56 14.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 2.0 mpt_? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.261 -179.959 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.995 HD21 ' O ' ' A' ' 43' ' ' CYS . 12.9 tp . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.662 ' O ' HD12 ' A' ' 15' ' ' LEU . 23.7 tt0 -38.09 -36.74 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.316 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -64.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.747 ' CD ' HD12 ' A' ' 10' ' ' LEU . 3.6 pt-20 -46.23 -33.67 3.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.432 HD22 ' CE ' ' A' ' 45' ' ' MET . 46.3 mt -68.71 -55.92 9.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.132 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.662 HD12 ' O ' ' A' ' 11' ' ' GLU . 5.3 mt -53.07 -42.18 65.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -57.74 -42.77 84.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.696 HG23 ' HB3' ' A' ' 36' ' ' LEU . 5.7 mt -65.84 -63.25 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.415 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -40.05 -60.44 1.04 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -43.07 11.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' ILE . 1.7 mtpt -63.32 -51.04 67.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.567 HD21 ' HB2' ' A' ' 36' ' ' LEU . 82.0 mt -59.98 -62.09 2.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -44.59 -39.65 5.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -65.11 -61.41 2.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -43.04 -53.85 4.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.035 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 57.9 t -53.36 -61.62 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 3.3 m -42.45 -56.84 2.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.1 mtm180 -64.49 -26.67 68.53 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.35 64.88 0.21 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.4 ' C ' ' OG1' ' A' ' 30' ' ' THR . 0.0 OUTLIER -134.19 -59.75 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.4 ' OG1' ' C ' ' A' ' 29' ' ' LYS . 17.2 p 45.84 93.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.407 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.61 -46.94 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 110.263 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -120.14 54.3 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.507 1.129 . . . . 0.0 110.984 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -83.06 -35.45 25.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 0.776 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 18.4 tp -51.26 -51.55 53.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -52.7 -52.23 56.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.696 ' HB3' HG23 ' A' ' 17' ' ' ILE . 16.4 mt -57.85 -47.68 81.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.412 ' O ' HD11 ' A' ' 78' ' ' LEU . 17.5 mt -60.29 -41.12 92.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.512 ' O ' ' CB ' ' A' ' 41' ' ' ASN . 15.5 mttt -53.97 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.6 mmtm -47.55 -52.17 18.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.329 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.643 HD11 HD11 ' A' ' 55' ' ' ILE . 87.5 mt -49.98 -29.35 8.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.266 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . 0.512 ' CB ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t-20 -63.38 -56.59 15.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -105.9 58.59 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.995 ' O ' HD21 ' A' ' 10' ' ' LEU . 21.1 p -119.0 -1.19 11.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 108.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.501 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 1.8 tt0 54.82 34.55 22.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.271 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.469 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 49.5 tpp -40.69 155.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.596 ' O ' HD12 ' A' ' 50' ' ' LEU . 21.4 m -132.15 171.81 13.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.0 mt -71.01 -50.55 41.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.48 ' O ' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -54.28 -51.6 64.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.331 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 51' ' ' GLN . 22.4 mt -61.45 -45.88 92.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.596 HD12 ' O ' ' A' ' 46' ' ' SER . 3.7 mt -47.07 -25.63 0.88 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.405 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.1 mt-30 -86.32 -48.67 8.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.48 HG23 ' O ' ' A' ' 48' ' ' GLN . 40.2 p -66.45 -57.99 6.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 110.407 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 63.6 p -63.76 -32.94 74.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.397 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.823 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.6 mmt180 55.2 33.59 20.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.643 HD11 HD11 ' A' ' 40' ' ' LEU . 2.9 tp -67.43 -23.83 30.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -50.27 -42.29 41.19 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.823 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.2 p -74.8 -33.03 29.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -59.75 -69.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.71 HG21 ' CH2' ' A' ' 82' ' ' TRP . 44.3 t -43.89 -63.86 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.7 t-20 -41.08 -49.57 3.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . 0.489 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.79 -39.57 6.25 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.481 1.113 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.445 ' N ' ' O ' ' A' ' 59' ' ' VAL . 11.7 t -78.06 -40.54 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -67.2 -15.06 63.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.333 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -106.39 -50.42 3.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.489 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.3 m-70 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.092 . . . . 0.0 109.573 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -74.84 -45.31 44.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.274 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 61.9 t -72.26 -26.85 25.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.58 ' O ' ' HB3' ' A' ' 75' ' ' ALA . 2.2 t -85.79 -53.02 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 15.4 t -38.21 -66.82 0.23 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.985 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.486 HD23 ' HA ' ' A' ' 74' ' ' LEU . 2.5 mt -50.94 -47.32 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 72' ' ' VAL . . . -46.42 -47.54 18.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 5.3 mtmp? -62.46 -52.64 62.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.5 t -51.98 -42.63 34.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.118 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.412 HD11 ' O ' ' A' ' 37' ' ' LEU . 66.8 mt -59.62 -34.65 73.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.53 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -74.08 -49.78 31.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 83' ' ' LYS . 3.1 tttt -58.07 -63.58 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -41.92 -48.93 4.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.71 ' CH2' HG21 ' A' ' 59' ' ' VAL . 49.9 m0 -65.19 -42.8 93.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 107.985 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -52.15 -21.56 3.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.6 ttt180 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 110.314 179.971 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.502 HD11 ' HB3' ' A' ' 43' ' ' CYS . 9.5 tp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.498 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 17.6 tt0 -47.54 -57.69 5.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.1 mp0 -55.23 -29.2 57.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.49 -44.9 23.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 110.332 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.553 HD22 ' HE1' ' A' ' 45' ' ' MET . 87.8 mt -57.39 -52.76 64.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.459 ' HG ' HG22 ' A' ' 53' ' ' THR . 1.3 mt -55.05 -44.96 75.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.75 -45.48 74.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.546 HG22 HD11 ' A' ' 55' ' ' ILE . 5.0 mt -62.41 -63.6 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.551 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -40.86 -63.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -40.67 -47.11 2.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.0 mttp -59.79 -55.44 34.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.596 ' O ' HG23 ' A' ' 25' ' ' VAL . 58.8 mt -55.55 -61.56 2.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -43.24 -49.38 6.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -55.37 -62.38 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -45.16 -62.02 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.7 HG13 ' CG ' ' A' ' 65' ' ' HIS . 18.3 t -46.79 -48.09 7.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.283 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.93 -53.28 34.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.004 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' LYS . 9.1 mmt180 -85.55 12.56 8.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' ARG . 2.3 ttpt 40.42 65.39 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -162.01 84.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.499 HG21 HG13 ' A' ' 62' ' ' VAL . 21.7 p -84.93 -77.6 0.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 40.65 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.42 ' N ' ' C ' ' A' ' 30' ' ' THR . . . 177.3 37.18 0.06 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.67 -26.5 16.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 38' ' ' LYS . 12.8 tp -54.92 -52.95 61.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.53 -46.37 66.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.476 ' HB2' HD21 ' A' ' 21' ' ' LEU . 22.6 mt -64.73 -48.63 73.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 8.1 mt -60.73 -30.49 70.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 34' ' ' LEU . 35.5 mttt -64.04 -64.92 0.76 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.2 mmtt -43.59 -47.94 7.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.705 HD11 HD11 ' A' ' 55' ' ' ILE . 90.1 mt -55.95 -50.78 69.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 17.2 t30 -58.85 -23.21 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -114.5 38.47 3.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 110.009 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.502 ' HB3' HD11 ' A' ' 10' ' ' LEU . 4.2 m -135.4 132.13 37.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 108.256 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.29 74.44 0.35 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.74 ' CE ' HG21 ' A' ' 55' ' ' ILE . 58.5 tpp -65.57 152.24 44.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.422 ' OG ' HD12 ' A' ' 49' ' ' LEU . 2.4 p -134.06 162.5 31.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 54.0 mt -63.74 -45.19 97.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.633 ' O ' HG23 ' A' ' 52' ' ' THR . 35.0 tt0 -60.81 -45.72 93.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.498 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 95.5 mt -70.17 -37.21 75.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.577 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.6 OUTLIER -54.46 -27.17 35.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.152 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -87.43 -63.86 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.564 1.165 . . . . 0.0 110.253 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 48' ' ' GLN . 67.4 p -44.98 -57.31 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.459 HG22 ' HG ' ' A' ' 15' ' ' LEU . 19.4 p -69.41 -36.3 76.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.8 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 62.13 35.39 15.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.74 HG21 ' CE ' ' A' ' 45' ' ' MET . 1.6 tp -68.09 -14.3 18.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -63.97 -29.23 74.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.8 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.7 p -91.36 -27.86 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 0.776 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.669 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -65.09 -58.55 5.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.623 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.4 t -51.66 -67.59 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 59' ' ' VAL . 20.8 t-20 -39.89 -57.55 1.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.62 -45.83 1.49 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.669 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.5 t -67.16 -50.99 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.566 0.804 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.519 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.0 OUTLIER -46.47 -21.57 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 62' ' ' VAL . 1.1 tttt -101.4 -39.76 7.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.7 ' CG ' HG13 ' A' ' 25' ' ' VAL . 13.5 m-70 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.623 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -67.43 -53.65 27.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.294 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 10.0 t -58.07 -28.48 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.153 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.474 HG22 ' HA ' ' A' ' 63' ' ' ARG . 2.3 t -83.69 -51.57 14.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 8.6 t -39.84 -63.81 0.55 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.975 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.463 HD12 ' HA ' ' A' ' 74' ' ' LEU . 2.3 tp -50.29 -51.18 47.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.53 ' O ' HD12 ' A' ' 79' ' ' ILE . . . -47.45 -44.35 24.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -60.24 -53.79 53.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 41.0 t -50.45 -39.67 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.543 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 75.8 mt -69.63 -26.73 64.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.53 HD12 ' O ' ' A' ' 75' ' ' ALA . 0.8 OUTLIER -81.86 -31.43 10.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.473 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.3 tttm -82.87 -66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -40.49 -42.01 1.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.702 ' CH2' HG23 ' A' ' 55' ' ' ILE . 41.6 m0 -69.19 -48.55 61.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.31 -58.33 1.54 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 1.8 mtp85 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 110.355 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 6.6 tp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.706 ' HB2' HD22 ' A' ' 49' ' ' LEU . 43.3 tt0 -38.3 -68.36 0.16 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.737 ' HA ' HD12 ' A' ' 15' ' ' LEU . 6.2 pt-20 -37.43 -46.33 0.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.12 -52.38 28.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.323 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.592 HD22 ' CE ' ' A' ' 45' ' ' MET . 62.7 mt -41.4 -42.93 2.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.737 HD12 ' HA ' ' A' ' 12' ' ' GLU . 1.4 mt -57.83 -63.8 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.19 -41.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.425 ' HA ' HD22 ' A' ' 36' ' ' LEU . 7.2 mt -61.79 -59.6 4.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -47.16 -62.61 1.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -45.59 -44.02 12.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -61.23 -39.72 91.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.275 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 24' ' ' MET . 89.7 mt -74.17 -62.87 1.36 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.271 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.0 mm-40 -40.95 -40.98 1.52 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 ttpt -56.69 -47.32 80.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.722 ' CB ' HG22 ' A' ' 30' ' ' THR . 34.2 mtt -57.16 -53.54 56.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 21.4 t -56.91 -48.19 81.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 13.2 m -55.74 -50.08 71.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.959 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 29.5 mmt180 -86.04 11.31 11.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.363 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 24' ' ' MET . 1.5 tmtt? 41.31 68.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.145 . . . . 0.0 109.288 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -173.5 96.17 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.747 HG21 HG13 ' A' ' 62' ' ' VAL . 61.3 p -109.67 98.63 7.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.423 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.39 -73.72 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -84.28 52.14 4.67 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.29 -38.25 17.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 0.736 . . . . 0.0 109.297 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.425 HD12 ' HA ' ' A' ' 34' ' ' LEU . 12.3 tp -49.36 -64.99 0.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -40.62 -50.27 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.449 ' HB2' HD21 ' A' ' 21' ' ' LEU . 34.4 mt -58.87 -51.56 69.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.12 . . . . 0.0 109.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.502 HD22 ' HA ' ' A' ' 75' ' ' ALA . 17.0 mt -57.08 -40.78 77.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 71.8 mttt -52.75 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.4 mptt -43.53 -58.18 2.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.61 HD11 HD11 ' A' ' 55' ' ' ILE . 61.5 mt -42.82 -43.87 4.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . 0.431 ' N ' HD21 ' A' ' 78' ' ' LEU . 41.5 t30 -63.59 -51.22 66.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -88.49 47.58 1.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 109.977 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -139.3 143.83 38.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.288 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.0 70.96 6.68 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.599 ' CE ' HG21 ' A' ' 55' ' ' ILE . 52.0 tpp -70.49 150.93 45.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.617 ' OG ' HD12 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -137.27 172.17 13.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.155 . . . . 0.0 109.984 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.467 HD13 ' HA ' ' A' ' 47' ' ' ILE . 9.9 mm -69.18 -56.8 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.56 1.162 . . . . 0.0 109.351 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -50.25 -52.69 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.706 HD22 ' HB2' ' A' ' 11' ' ' GLU . 92.2 mt -61.79 -46.82 87.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.255 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 54' ' ' ARG . 6.5 mt -42.33 -40.69 2.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -69.32 -65.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 64.3 p -46.54 -47.57 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 110.383 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.437 ' H ' ' HG1' ' A' ' 53' ' ' THR . 77.2 p -74.3 -33.86 63.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.447 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.469 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.5 mtt180 57.15 33.7 23.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.666 HG23 ' CH2' ' A' ' 82' ' ' TRP . 5.2 tp -73.33 -25.53 21.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.31 -38.37 68.31 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.469 HG12 ' O ' ' A' ' 54' ' ' ARG . 6.8 p -84.7 -29.69 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.84 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.01 -59.61 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.335 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.521 HG23 HG13 ' A' ' 55' ' ' ILE . 93.7 t -52.13 -63.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -46.91 -44.46 19.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -54.35 -27.88 41.72 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.84 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -86.8 -51.46 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 0.755 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.435 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 64.9 ttt-85 -55.95 -17.4 6.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.0 -29.37 18.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 97.4 m-70 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.559 -179.975 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 2.5 ptmt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 11.9 mp0 -92.68 -44.74 8.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 25.1 t -69.69 -24.85 27.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.499 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.56 -40.24 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 109.256 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -50.98 -65.73 0.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.982 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.488 HD23 ' HA ' ' A' ' 74' ' ' LEU . 5.2 mt -49.13 -48.7 44.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 0.0 109.356 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.502 ' HA ' HD22 ' A' ' 37' ' ' LEU . . . -45.02 -44.87 10.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.499 ' HD2' HG12 ' A' ' 72' ' ' VAL . 2.8 mtpm? -67.92 -52.18 39.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.417 ' C ' ' O ' ' A' ' 76' ' ' LYS . 76.5 t -39.31 -46.07 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.431 HD21 ' N ' ' A' ' 41' ' ' ASN . 87.7 mt -61.11 -54.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.247 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.465 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.6 mp -53.75 -43.3 55.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.3 OUTLIER -55.06 -60.91 2.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -59.89 -39.56 85.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.666 ' CH2' HG23 ' A' ' 55' ' ' ILE . 50.7 m0 -71.71 -9.22 57.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 107.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -73.55 -49.79 24.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.273 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.411 HD11 ' HB3' ' A' ' 43' ' ' CYS . 3.6 tp . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.564 ' HG2' HD11 ' A' ' 15' ' ' LEU . 11.0 tt0 -47.93 -65.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 13.9 mt-10 -47.77 -32.76 6.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 1.5 tp10 -74.23 -42.09 60.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.562 HD22 ' CE ' ' A' ' 45' ' ' MET . 90.0 mt -65.14 -49.84 68.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.564 HD11 ' HG2' ' A' ' 11' ' ' GLU . 2.6 mt -56.53 -43.07 79.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.27 -43.02 78.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 0.0 110.282 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.798 HG22 HD11 ' A' ' 55' ' ' ILE . 4.0 mt -60.52 -66.95 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 1.078 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -42.76 -60.47 1.56 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -43.26 -37.01 2.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.9 OUTLIER -69.95 -52.88 20.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.516 ' HG ' HD13 ' A' ' 36' ' ' LEU . 9.6 mt -59.47 -57.13 14.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -40.38 -36.93 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.59 -56.36 5.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.596 ' HB3' HG22 ' A' ' 30' ' ' THR . 0.4 OUTLIER -48.3 -42.65 31.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 110.994 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 78.3 t -63.38 -60.39 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 23.3 t -43.63 -49.52 7.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.006 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.65 -29.25 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 72.62 74.89 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.423 ' O ' ' C ' ' A' ' 30' ' ' THR . 4.6 mmtt -154.43 -56.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.606 HG21 HG13 ' A' ' 62' ' ' VAL . 76.5 p 37.03 90.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.366 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.4 mt-10 -111.24 -36.29 5.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -107.25 45.0 1.36 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.513 1.133 . . . . 0.0 111.021 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . 0.534 ' HB3' HG13 ' A' ' 71' ' ' VAL . . . -75.1 -48.96 21.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.689 HD22 ' HE2' ' A' ' 38' ' ' LYS . 3.5 mt -40.49 -71.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.455 ' C ' ' O ' ' A' ' 34' ' ' LEU . 2.3 t0 -35.82 -49.13 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.516 HD13 ' HG ' ' A' ' 21' ' ' LEU . 61.5 mt -63.04 -54.92 30.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.258 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.44 ' CD1' ' O ' ' A' ' 71' ' ' VAL . 24.5 mt -54.27 -53.39 54.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.137 . . . . 0.0 109.28 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.689 ' HE2' HD22 ' A' ' 34' ' ' LEU . 4.4 mttm -45.31 -55.26 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -51.32 -53.5 35.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.501 HD11 HD11 ' A' ' 55' ' ' ILE . 78.4 mt -53.04 -47.9 68.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 10.6 t30 -62.25 -25.13 67.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.54 41.35 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.038 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.411 ' HB3' HD11 ' A' ' 10' ' ' LEU . 1.3 m -137.75 137.99 38.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 108.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -72.19 75.08 0.97 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.562 ' CE ' HD22 ' A' ' 14' ' ' LEU . 60.6 tpp -72.75 154.35 40.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.427 ' N ' ' HG3' ' A' ' 45' ' ' MET . 3.3 m -140.97 160.93 39.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.011 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 46.7 mt -56.84 -60.95 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -49.9 -54.25 20.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.51 HD21 ' OE1' ' A' ' 11' ' ' GLU . 34.5 mt -56.7 -49.83 73.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.614 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.3 OUTLIER -40.97 -43.31 2.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 23.8 mt-30 -68.65 -65.65 0.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.256 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 52' ' ' THR . 61.8 p -45.47 -42.54 10.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 67.4 p -78.67 -32.1 46.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.409 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.546 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 55.65 30.51 15.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 1.078 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.6 tp -71.65 -23.63 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.88 -43.61 81.65 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.546 HG12 ' O ' ' A' ' 54' ' ' ARG . 3.0 p -74.38 -35.38 39.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 0.761 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.849 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -58.33 -60.74 3.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.712 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.6 t -47.46 -64.38 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -48.19 -46.94 35.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.19 -30.52 24.53 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.849 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -85.8 -52.84 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.5 ttt-85 -53.72 -19.26 3.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.65 -24.11 21.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.568 -179.953 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -71.19 -49.74 40.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.337 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.534 HG13 ' HB3' ' A' ' 33' ' ' ALA . 14.1 t -59.29 -27.04 35.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.421 ' CG1' ' HE3' ' A' ' 76' ' ' LYS . 2.9 t -88.91 -40.88 13.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -51.55 -52.23 48.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.996 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.478 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.4 tp -59.64 -57.4 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.702 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -41.81 -38.0 1.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.421 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 27.2 mttm -68.22 -56.72 7.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 26.3 t -49.0 -42.69 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.7 mt -57.98 -39.28 77.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.702 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.5 mp -68.35 -46.35 80.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.0 OUTLIER -65.5 -66.84 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.3 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -40.42 -35.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 109.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.712 ' CH2' HG21 ' A' ' 59' ' ' VAL . 45.1 m0 -77.82 -50.11 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.5 OUTLIER -41.9 -55.94 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 63.4 mtt-85 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.996 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.719 ' CD2' HD13 ' A' ' 49' ' ' LEU . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.614 ' OE1' HD23 ' A' ' 49' ' ' LEU . 29.8 tt0 -38.48 -61.16 0.72 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.264 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.762 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -46.4 -57.41 4.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.8 -47.46 80.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.422 ' CD2' ' CD2' ' A' ' 40' ' ' LEU . 53.8 mt -50.81 -49.54 58.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.762 HD12 ' HA ' ' A' ' 12' ' ' GLU . 2.8 mt -52.2 -63.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LEU . 7.1 mtp180 -38.15 -48.36 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 9.5 mt -61.54 -55.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.3 -48.17 62.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.343 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.99 -39.6 90.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 mtpp -67.56 -43.57 80.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.46 ' O ' HG23 ' A' ' 25' ' ' VAL . 94.4 mt -66.51 -64.02 0.95 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -40.58 -46.11 2.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -54.04 -65.55 0.55 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -39.53 -56.95 1.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 110.951 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.46 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.7 t -45.2 -52.33 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 17.6 t -47.64 -55.81 8.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.002 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.84 -23.89 65.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.256 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.6 OUTLIER 67.78 68.91 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.79 -52.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 36.4 p 38.41 84.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.343 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.49 -49.65 3.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -98.9 41.68 2.17 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.492 1.12 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -75.93 -43.67 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 0.751 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.688 HD22 ' HE3' ' A' ' 38' ' ' LYS . 1.3 mt -43.09 -71.51 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.43 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.0 t70 -36.92 -47.4 0.7 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.431 ' HB2' HD21 ' A' ' 21' ' ' LEU . 51.5 mt -63.23 -51.94 64.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' A' ' 34' ' ' LEU . 12.5 mt -56.8 -51.04 70.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.688 ' HE3' HD22 ' A' ' 34' ' ' LEU . 15.8 mttt -45.59 -55.0 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.81 -41.39 57.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.485 HD11 HD11 ' A' ' 55' ' ' ILE . 87.3 mt -68.62 -46.23 69.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . 0.43 ' N ' HD21 ' A' ' 78' ' ' LEU . 20.8 t30 -53.07 -21.07 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -123.87 44.37 2.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.049 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 13.0 p -122.12 150.52 42.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 108.316 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -84.08 49.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.753 ' HE1' HG21 ' A' ' 55' ' ' ILE . 38.4 tpp -48.9 157.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.889 ' HB2' HD12 ' A' ' 49' ' ' LEU . 8.9 m -151.77 163.91 38.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.9 mt -59.89 -55.87 21.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.449 ' O ' HG23 ' A' ' 52' ' ' THR . 0.2 OUTLIER -52.57 -53.85 40.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.889 HD12 ' HB2' ' A' ' 46' ' ' SER . 6.5 mt -60.42 -49.06 79.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.309 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.471 HD21 ' CD2' ' A' ' 82' ' ' TRP . 1.0 OUTLIER -42.41 -29.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -83.51 -59.06 2.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.449 HG23 ' O ' ' A' ' 48' ' ' GLN . 46.0 p -53.53 -49.97 66.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.406 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 72.8 p -73.37 -34.07 65.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.593 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.6 OUTLIER 58.24 35.0 24.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.345 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.753 HG21 ' HE1' ' A' ' 45' ' ' MET . 5.4 tp -72.04 -27.21 26.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -51.02 -41.44 45.67 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.504 1.128 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.593 HG12 ' O ' ' A' ' 54' ' ' ARG . 8.6 p -80.93 -31.28 12.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.767 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -59.57 -53.68 55.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.657 HG21 ' CH2' ' A' ' 82' ' ' TRP . 58.9 t -57.03 -64.43 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 t-20 -43.27 -51.89 6.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . 0.515 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.04 -37.96 4.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.499 1.125 . . . . 0.0 110.961 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.767 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -80.68 -54.63 10.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 0.77 . . . . 0.0 109.34 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.426 ' NH2' ' HE2' ' A' ' 76' ' ' LYS . 68.6 ttt180 -49.35 -21.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.7 tttt -95.61 -40.8 9.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.515 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 12.3 m-70 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.408 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -74.36 -46.44 40.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.262 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.661 HG22 ' HG ' ' A' ' 34' ' ' LEU . 53.8 t -68.18 -26.67 34.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.405 ' CG1' ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.91 -46.49 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 30.0 t -48.61 -63.02 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.952 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.48 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.1 tp -49.29 -51.45 33.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.657 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -51.66 -39.61 58.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.306 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.426 ' HE2' ' NH2' ' A' ' 63' ' ' ARG . 6.1 mtpm? -67.09 -52.98 35.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 22.8 t -52.22 -43.43 39.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.546 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.2 mt -55.71 -34.98 65.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.657 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.5 mp -72.84 -50.75 30.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.0 tttp -59.63 -62.7 1.68 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -44.44 -49.64 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.657 ' CH2' HG21 ' A' ' 59' ' ' VAL . 49.4 m0 -63.68 -37.66 88.19 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -48.35 -58.74 4.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 83' ' ' LYS . 9.7 mtp180 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.828 HD11 ' HB3' ' A' ' 43' ' ' CYS . 9.7 tp . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.827 ' OE2' HD23 ' A' ' 49' ' ' LEU . 1.9 tt0 -39.4 -64.34 0.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -45.83 -35.44 4.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.1 tt0 -76.63 -45.76 28.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 110.276 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.481 ' CD2' HD23 ' A' ' 40' ' ' LEU . 58.0 mt -57.21 -50.41 72.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.607 HD11 ' HG2' ' A' ' 11' ' ' GLU . 1.2 mt -57.55 -39.58 76.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.58 -37.39 81.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.407 ' O ' ' N ' ' A' ' 20' ' ' LYS . 8.9 mt -67.69 -57.12 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.247 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.476 ' HB2' HD13 ' A' ' 55' ' ' ILE . . . -47.78 -46.69 30.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -30.35 70.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.8 OUTLIER -77.14 -22.76 52.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.479 HD21 ' HB2' ' A' ' 36' ' ' LEU . 98.2 mt -92.82 -62.17 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 0.412 ' C ' ' O ' ' A' ' 21' ' ' LEU . 6.1 mm-40 -37.35 -45.42 0.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.299 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.43 ' CG ' ' N ' ' A' ' 24' ' ' MET . 0.4 OUTLIER -54.48 -54.75 36.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -48.26 -50.66 28.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.983 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 16.8 t -55.59 -46.17 79.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.58 78.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.993 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 76.6 mtt-85 -77.16 0.53 21.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.308 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 40.54 65.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.113 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.9 -56.71 1.19 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.69 60.95 1.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -111.53 42.16 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.354 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 150.96 59.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -102.41 -15.27 16.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 0.752 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.72 HD12 HD12 ' A' ' 74' ' ' LEU . 22.8 tp -56.73 -64.79 0.76 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -41.0 -48.16 3.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.479 ' HB2' HD21 ' A' ' 21' ' ' LEU . 33.6 mt -61.41 -51.03 70.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.6 mt -57.82 -37.08 73.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.756 ' HG2' HD11 ' A' ' 74' ' ' LEU . 13.6 mttt -57.0 -65.4 0.62 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -41.23 -54.31 2.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.481 HD23 ' CD2' ' A' ' 14' ' ' LEU . 26.3 mt -41.26 -59.02 1.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 47.4 t-20 -47.43 -59.18 3.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.55 -62.69 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.962 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.828 ' HB3' HD11 ' A' ' 10' ' ' LEU . 97.9 m -43.24 133.93 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -72.44 81.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.537 ' HE1' HG21 ' A' ' 55' ' ' ILE . 30.8 tpp -71.92 147.09 47.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -137.92 -177.68 4.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.025 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.41 ' O ' ' HB2' ' A' ' 50' ' ' LEU . 5.2 mm -67.05 -60.53 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.414 ' O ' ' OG1' ' A' ' 52' ' ' THR . 0.1 OUTLIER -47.02 -44.49 20.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.827 HD23 ' OE2' ' A' ' 11' ' ' GLU . 46.0 mt -67.32 -37.79 83.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.567 HD21 ' CD2' ' A' ' 82' ' ' TRP . 13.8 mt -58.23 -20.81 44.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -95.25 -66.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.414 ' OG1' ' O ' ' A' ' 48' ' ' GLN . 0.5 OUTLIER -42.19 -58.02 2.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 110.356 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.6 p -74.04 -25.06 59.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.416 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.565 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 51.3 30.85 6.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.565 HD12 ' HB3' ' A' ' 58' ' ' ALA . 7.6 tp -67.53 -15.02 19.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.36 -29.52 71.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.019 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.565 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.1 p -93.99 -21.87 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.519 0.776 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.579 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -68.9 -50.52 48.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.638 HG21 ' CH2' ' A' ' 82' ' ' TRP . 75.7 t -57.37 -61.8 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.96 -49.19 8.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.253 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.3 -38.69 12.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 110.98 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.579 HG23 ' O ' ' A' ' 58' ' ' ALA . 12.0 t -78.76 -47.58 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 0.784 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 54.7 ttt-85 -53.78 -14.96 1.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.436 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 2.7 tttm -99.43 -49.95 4.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.436 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 56.2 m-70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.609 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.63 -32.68 53.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.486 HG22 ' HB2' ' A' ' 34' ' ' LEU . 3.3 t -73.74 -23.29 19.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 4.8 t -90.53 -47.26 14.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 109.295 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 6.9 t -47.78 -47.76 30.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 110.07 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.756 HD11 ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -61.75 -57.43 11.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.728 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -49.14 -36.67 19.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 65.2 mttt -68.44 -56.77 7.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 28.0 t -50.04 -46.6 23.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.561 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 76.7 mt -54.46 -37.41 65.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.728 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.3 mp -69.75 -46.45 74.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 11.7 tttm -62.06 -65.71 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 57.6 m-20 -43.84 -49.85 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.638 ' CH2' HG21 ' A' ' 59' ' ' VAL . 52.7 m0 -63.86 -38.71 92.1 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 7.0 tttm -37.88 -57.08 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 30.2 mtt180 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.956 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.589 ' CD2' HD11 ' A' ' 14' ' ' LEU . 3.0 tp . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -40.95 -59.22 1.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.622 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -51.39 -44.08 62.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.305 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 13' ' ' GLU . 1.5 tp10 -65.32 -47.81 75.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.589 HD11 ' CD2' ' A' ' 10' ' ' LEU . 31.0 mt -56.06 -37.5 69.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.622 HD12 ' HA ' ' A' ' 12' ' ' GLU . 5.5 mt -58.33 -65.5 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.27 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.9 mtp85 -39.46 -44.29 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.354 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.584 HG22 HD11 ' A' ' 55' ' ' ILE . 6.6 mt -58.26 -62.41 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.648 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.1 -59.18 3.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.69 -42.47 16.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.526 ' HE2' HD11 ' A' ' 36' ' ' LEU . 5.0 mtpt -63.24 -38.63 91.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.484 ' CD2' HD13 ' A' ' 36' ' ' LEU . 75.5 mt -75.01 -65.72 0.84 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 0.434 ' C ' ' O ' ' A' ' 21' ' ' LEU . 7.2 mm-40 -36.22 -32.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.334 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' LEU . 20.5 ttpt -72.73 -65.84 0.74 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.928 ' HG3' HG22 ' A' ' 30' ' ' THR . 0.7 OUTLIER -49.86 -41.93 46.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.626 ' CG2' HG22 ' A' ' 62' ' ' VAL . 61.2 t -61.63 -56.41 17.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 59.5 m -59.46 -49.01 79.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.969 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 58.1 mtp180 -63.58 -28.57 70.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.401 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 68.56 71.83 0.29 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -148.86 -53.43 0.17 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.928 HG22 ' HG3' ' A' ' 24' ' ' MET . 73.3 p 43.3 93.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -119.8 1.04 10.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.0 55.5 0.31 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . 0.408 ' HB2' ' SD ' ' A' ' 24' ' ' MET . . . -86.7 -44.56 11.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.556 ' HA ' HD12 ' A' ' 37' ' ' LEU . 10.4 tp -43.65 -66.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -41.27 -50.19 3.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 -179.929 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.526 HD11 ' HE2' ' A' ' 20' ' ' LYS . 22.1 mt -59.18 -47.48 85.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.556 HD12 ' HA ' ' A' ' 34' ' ' LEU . 5.9 mt -60.78 -41.59 95.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.265 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 21.1 mttt -51.46 -67.62 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -42.23 -56.05 3.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.527 HD11 HD11 ' A' ' 55' ' ' ILE . 70.8 mt -49.06 -49.3 42.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -61.17 -27.34 68.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -110.21 39.15 2.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.953 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.48 ' HB3' HD11 ' A' ' 10' ' ' LEU . 4.5 m -134.76 140.67 46.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 108.259 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -76.13 75.48 2.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.568 ' CE ' HG21 ' A' ' 55' ' ' ILE . 38.0 tpp -68.11 153.15 44.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.002 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.716 ' HB2' HD12 ' A' ' 49' ' ' LEU . 30.2 m -137.81 164.17 29.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 26.2 mt -64.79 -53.79 37.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.528 ' O ' HG23 ' A' ' 52' ' ' THR . 14.0 tt0 -50.76 -50.41 55.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.716 HD12 ' HB2' ' A' ' 46' ' ' SER . 11.6 mt -61.97 -47.84 83.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.479 HD21 ' CD2' ' A' ' 82' ' ' TRP . 2.3 mt -43.81 -27.38 0.33 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 33.1 mt-30 -85.92 -54.15 4.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.315 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.528 HG23 ' O ' ' A' ' 48' ' ' GLN . 34.3 p -60.38 -58.03 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 110.384 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 61.1 p -65.77 -29.66 70.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.438 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.528 ' O ' HG12 ' A' ' 57' ' ' VAL . 2.3 mtt180 55.41 32.17 18.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.692 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -70.11 -16.65 20.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.116 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -59.69 -40.53 96.64 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.522 1.139 . . . . 0.0 111.011 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.528 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.4 p -78.91 -37.72 20.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.655 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -53.46 -60.77 2.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.675 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -50.35 -69.22 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.28 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 t-20 -43.98 -42.37 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . 0.456 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -51.57 -36.66 39.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 0.0 111.048 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.655 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.7 t -80.79 -54.08 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 0.741 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.451 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 66.1 ttt180 -50.47 -20.68 1.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.102 . . . . 0.0 110.338 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 3.5 tttt -97.72 -40.81 8.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.456 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 14.1 m-70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.587 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' SER . 10.6 mttm . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -69.35 -41.98 75.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.312 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 45.5 t -74.8 -30.07 23.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.54 -26.28 7.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.4 OUTLIER -64.95 -60.15 3.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.984 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.421 HD12 ' HA ' ' A' ' 74' ' ' LEU . 1.7 tp -53.24 -56.45 16.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.642 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -43.89 -41.36 5.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.451 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 25.0 mttt -66.83 -52.67 41.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 54.9 t -52.46 -39.94 30.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.504 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 64.2 mt -61.86 -28.91 69.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.642 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -80.62 -31.57 12.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.8 OUTLIER -75.28 -61.12 2.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.258 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -49.22 -46.0 45.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.692 ' CH2' HG23 ' A' ' 55' ' ' ILE . 49.1 m0 -65.35 -29.0 69.68 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -52.83 -60.82 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.337 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 110.291 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.967 HD12 ' OE2' ' A' ' 13' ' ' GLU . 1.4 tp . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.841 ' O ' HD12 ' A' ' 15' ' ' LEU . 9.2 tt0 -38.73 -30.98 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -76.98 -65.91 0.89 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.293 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.967 ' OE2' HD12 ' A' ' 10' ' ' LEU . 6.0 pt-20 -44.59 -39.26 4.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 110.278 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 39.9 mt -60.89 -54.79 40.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.841 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.9 mt -57.5 -45.57 84.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.53 -38.31 66.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.344 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.65 HG22 HD11 ' A' ' 55' ' ' ILE . 5.6 mt -66.65 -59.11 4.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.959 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -47.91 -47.1 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.64 -27.57 68.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 17' ' ' ILE . 4.2 mtpt -80.87 -20.17 42.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.47 HD21 ' HB2' ' A' ' 36' ' ' LEU . 33.1 mt -92.4 -57.43 2.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 21' ' ' LEU . 2.1 mm-40 -38.94 -51.1 1.78 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.252 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.435 ' HG3' ' N ' ' A' ' 24' ' ' MET . 11.4 pttt -49.62 -50.37 43.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.435 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -53.68 -51.84 61.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.552 1.158 . . . . 0.0 110.989 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.681 HG13 ' CD2' ' A' ' 65' ' ' HIS . 93.0 t -63.96 -51.4 69.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.1 m -55.05 -43.52 73.89 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.004 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 4.8 mtp-105 -82.27 -0.47 45.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 49.37 72.75 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.61 -69.86 0.34 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 48.4 p 46.58 89.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.08 -42.63 2.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -115.9 57.98 0.48 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.472 1.107 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -91.16 -31.61 16.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 0.748 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.677 HD22 ' HE3' ' A' ' 38' ' ' LYS . 1.5 mt -42.87 -71.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.437 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.2 m-20 -37.43 -51.62 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.47 ' HB2' HD21 ' A' ' 21' ' ' LEU . 29.8 mt -58.26 -49.92 75.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 34' ' ' LEU . 8.4 mt -59.57 -52.45 65.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.677 ' HE3' HD22 ' A' ' 34' ' ' LEU . 13.7 mttt -45.27 -47.08 12.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.8 mmtt -58.91 -43.96 91.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.546 HD13 HG12 ' A' ' 55' ' ' ILE . 80.4 mt -63.08 -21.54 66.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -90.49 -1.57 57.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -129.67 29.15 5.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.0 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.616 ' HB3' HD11 ' A' ' 10' ' ' LEU . 67.9 m -127.62 135.45 50.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 108.301 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.418 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 2.7 pm0 -71.45 75.99 0.77 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.319 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.693 ' HE1' HG21 ' A' ' 55' ' ' ILE . 53.9 tpp -65.02 151.78 45.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -141.14 165.06 28.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.055 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 29.6 mt -62.46 -52.94 53.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.553 ' O ' HG23 ' A' ' 52' ' ' THR . 2.5 tp60 -52.67 -50.57 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.403 ' HA ' ' OG1' ' A' ' 52' ' ' THR . 66.0 mt -64.25 -46.75 82.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -44.5 -28.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 73.1 mt-30 -84.47 -56.52 3.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.553 HG23 ' O ' ' A' ' 48' ' ' GLN . 43.3 p -56.64 -58.2 9.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.437 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 77.3 p -65.13 -29.56 70.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.7 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 47.43 33.72 2.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.959 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.7 tp -68.01 -18.09 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.01 -44.53 94.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.039 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.7 HG12 ' O ' ' A' ' 54' ' ' ARG . 3.2 p -71.08 -33.29 50.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.876 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.81 -67.27 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.703 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.3 t -43.3 -62.4 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -52.52 -45.78 66.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.87 42.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -84.75 -52.21 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.746 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 52.5 ttt-85 -51.41 -20.62 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.256 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.32 -60.74 2.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.681 ' CD2' HG13 ' A' ' 25' ' ' VAL . 97.7 m-70 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 109.582 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 4.1 mp0 -67.19 -50.14 62.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.257 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.585 HG22 ' HG ' ' A' ' 34' ' ' LEU . 39.7 t -59.79 -34.0 54.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.78 -33.75 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 23.7 t -51.92 -63.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.972 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.482 ' CD1' ' HG3' ' A' ' 38' ' ' LYS . 4.9 mt -55.66 -51.27 67.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.672 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -45.9 -38.64 7.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 9.6 mttt -67.91 -56.08 10.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.8 t -50.47 -47.64 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 73.8 mt -50.66 -39.03 49.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.672 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -68.19 -55.55 15.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.9 tttm -57.42 -62.9 1.44 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 109.284 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . 0.413 ' C ' ' O ' ' A' ' 80' ' ' LYS . 13.8 m-20 -39.16 -49.17 1.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.15 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.703 ' CH2' HG21 ' A' ' 59' ' ' VAL . 47.8 m0 -67.31 -46.46 73.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 108.004 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -49.68 -26.21 3.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 110.303 -179.984 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.713 HD11 ' HB3' ' A' ' 43' ' ' CYS . 8.8 tp . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.493 ' OE1' ' CD2' ' A' ' 49' ' ' LEU . 33.5 tt0 -46.22 -58.72 3.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.85 ' HA ' HD12 ' A' ' 15' ' ' LEU . 1.9 mt-10 -47.38 -54.77 10.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -56.16 -46.67 79.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.454 HD22 ' CE ' ' A' ' 45' ' ' MET . 57.2 mt -51.46 -43.26 62.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.85 HD12 ' HA ' ' A' ' 12' ' ' GLU . 3.4 mt -57.66 -61.52 2.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.69 -41.76 1.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.413 ' HA ' HD22 ' A' ' 36' ' ' LEU . 6.0 mt -64.37 -66.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.451 ' HB2' HD13 ' A' ' 55' ' ' ILE . . . -43.85 -59.62 2.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.363 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.6 mttt -45.72 -36.2 4.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.254 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.6 OUTLIER -71.05 -51.14 27.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.575 HD12 HD11 ' A' ' 55' ' ' ILE . 36.8 mt -60.06 -57.65 11.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -43.98 -43.99 6.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.6 ttmt -62.37 -58.86 6.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.336 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.437 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.2 OUTLIER -44.58 -48.34 10.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.971 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 21' ' ' LEU . 38.6 t -59.0 -61.37 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.3 m -42.33 -56.5 2.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mtm180 -67.4 -25.11 65.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.25 64.33 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -167.65 67.78 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.51 HG21 HG13 ' A' ' 62' ' ' VAL . 38.3 p -77.29 84.59 3.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.405 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -105.02 51.49 0.76 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 152.38 44.78 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.35 -46.22 10.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 0.739 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.629 ' HA ' HD12 ' A' ' 37' ' ' LEU . 11.0 tp -40.96 -56.91 2.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.5 -59.03 3.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.413 HD22 ' HA ' ' A' ' 17' ' ' ILE . 22.0 mt -51.28 -51.2 56.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.629 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.6 mt -54.53 -49.41 70.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.49 ' HG2' HD21 ' A' ' 74' ' ' LEU . 17.1 mttt -48.18 -60.76 2.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 11.9 mmtm -45.88 -57.7 4.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.413 HD23 HD23 ' A' ' 14' ' ' LEU . 74.2 mt -42.24 -56.85 2.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -42.45 -58.17 2.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 38.1 m -56.8 -52.73 63.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.965 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.713 ' HB3' HD11 ' A' ' 10' ' ' LEU . 98.1 m -48.17 128.67 14.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 108.331 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -74.17 74.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.276 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.711 ' CE ' HG21 ' A' ' 55' ' ' ILE . 46.6 tpp -57.63 152.65 14.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.437 ' HB2' HD12 ' A' ' 49' ' ' LEU . 4.1 m -137.41 168.77 18.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.999 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 55.4 mt -61.98 -57.92 9.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.899 ' O ' HG23 ' A' ' 52' ' ' THR . 6.3 tt0 -51.98 -49.76 62.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.493 ' CD2' ' OE1' ' A' ' 11' ' ' GLU . 35.4 mt -62.74 -36.29 82.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.532 HD21 ' CD2' ' A' ' 82' ' ' TRP . 2.2 mt -59.48 -21.17 59.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 28.2 mt-30 -94.95 -38.93 10.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.314 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.899 HG23 ' O ' ' A' ' 48' ' ' GLN . 17.9 p -71.56 -58.5 3.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.372 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.426 ' N ' ' OG1' ' A' ' 52' ' ' THR . 48.4 p -68.03 -19.56 64.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.432 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.662 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.3 OUTLIER 46.37 28.83 0.76 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.711 HG21 ' CE ' ' A' ' 45' ' ' MET . 7.5 tp -67.66 -14.78 18.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.333 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.73 -36.41 92.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.464 1.103 . . . . 0.0 110.973 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.662 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.1 p -86.34 -29.51 6.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 0.0 109.347 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.775 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -60.44 -49.67 76.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.551 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 85.5 t -61.89 -65.91 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -43.13 -45.68 5.55 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . 0.591 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -49.6 -38.06 27.91 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.775 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.1 t -79.4 -54.44 11.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.472 0.748 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.0 ttt-85 -50.84 -19.37 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -100.97 -40.1 7.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.591 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 10.8 m170 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.648 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.471 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -62.61 -52.71 62.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 46.6 t -55.99 -31.69 31.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.7 t -85.35 -26.34 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.2 OUTLIER -67.53 -63.61 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.025 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.49 HD21 ' HG2' ' A' ' 38' ' ' LYS . 0.0 OUTLIER -47.49 -44.38 25.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.35 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.619 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -57.44 -43.65 84.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 80.3 mttt -62.71 -53.17 58.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 42.1 t -52.32 -42.35 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.501 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 75.0 mt -64.1 -37.01 85.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.619 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -73.05 -41.8 59.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -66.22 -65.24 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 34.2 m-20 -43.29 -52.75 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.532 ' CD2' HD21 ' A' ' 50' ' ' LEU . 52.6 m0 -59.4 -39.3 82.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 108.006 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -41.58 -44.78 3.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.627 HD12 ' OE2' ' A' ' 13' ' ' GLU . 2.4 tp . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.481 ' O ' HD12 ' A' ' 15' ' ' LEU . 25.2 tt0 -38.14 -41.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.49 -64.48 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.658 ' O ' HD12 ' A' ' 17' ' ' ILE . 2.6 pt-20 -47.28 -36.36 9.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.41 HD22 ' CE ' ' A' ' 45' ' ' MET . 85.3 mt -63.71 -49.03 74.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.481 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.6 mt -62.32 -44.89 95.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.52 -39.52 70.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.28 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.658 HD12 ' O ' ' A' ' 13' ' ' GLU . 5.2 mt -67.72 -64.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.31 -61.4 1.04 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -45.18 -42.78 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.437 ' HE2' HD11 ' A' ' 36' ' ' LEU . 2.3 mtpt -64.07 -51.97 61.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.756 HD12 HD11 ' A' ' 55' ' ' ILE . 79.4 mt -58.49 -60.83 3.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.31 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -43.82 -42.19 5.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.272 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tppp? -65.11 -59.38 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.503 ' HE2' ' CD1' ' A' ' 36' ' ' LEU . 0.4 OUTLIER -46.21 -57.36 4.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.458 1.099 . . . . 0.0 110.976 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.63 HG13 ' ND1' ' A' ' 65' ' ' HIS . 43.8 t -50.72 -61.71 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.339 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 21.7 m -45.31 -53.61 8.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.025 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 78.9 mtp180 -64.29 -24.86 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 67.28 65.04 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.311 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 tmtm? -138.35 -57.79 0.64 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 33.3 p 42.78 81.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 24.6 11.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 110.303 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.61 39.39 0.06 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.459 1.1 . . . . 0.0 110.997 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.19 -44.27 65.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.604 ' HB2' HG22 ' A' ' 71' ' ' VAL . 4.3 tp -46.73 -65.28 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -40.6 -51.21 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.503 ' CD1' ' HE2' ' A' ' 24' ' ' MET . 37.9 mt -57.88 -51.41 69.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.415 HD22 ' HA ' ' A' ' 75' ' ' ALA . 8.5 mt -56.58 -45.46 81.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 34.3 mttt -49.73 -61.42 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -46.09 -49.94 15.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.409 HD13 HG12 ' A' ' 55' ' ' ILE . 85.2 mt -53.86 -48.14 70.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . 0.405 ' N ' HD21 ' A' ' 78' ' ' LEU . 12.2 t-20 -58.95 -25.84 63.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -109.79 39.34 2.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.404 ' SG ' ' CD ' ' A' ' 13' ' ' GLU . 10.0 m -133.08 128.41 36.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 108.305 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 pt20 -70.68 67.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.62 ' CE ' HG21 ' A' ' 55' ' ' ILE . 5.2 ttm -63.53 149.1 47.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.423 ' OG ' HD12 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -128.62 175.31 8.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 109.954 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 40.1 mt -69.4 -54.97 16.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.853 ' O ' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -51.53 -45.44 62.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.424 ' HA ' ' OG1' ' A' ' 52' ' ' THR . 67.1 mt -69.28 -31.91 70.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 2.9 mt -57.07 -23.01 43.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 42.7 mt-30 -94.31 -40.25 10.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 110.348 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.853 HG23 ' O ' ' A' ' 48' ' ' GLN . 17.1 p -69.04 -48.96 61.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.42 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 55' ' ' ILE . 53.5 p -81.1 -20.16 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.407 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.594 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 37.73 31.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.756 HD11 HD12 ' A' ' 21' ' ' LEU . 4.3 tp -67.52 -12.04 14.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.17 -28.71 71.16 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.47 1.106 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.594 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.0 p -93.66 -26.2 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.525 0.779 . . . . 0.0 109.269 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.536 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -64.78 -51.04 64.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.539 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 77.5 t -56.78 -61.11 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -40.79 -54.56 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . 0.535 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -43.07 -43.49 5.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 58' ' ' ALA . 4.6 t -73.78 -42.17 54.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.525 0.78 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.438 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 70.1 ttt180 -59.37 -12.74 6.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -106.7 -48.42 3.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.63 ' ND1' HG13 ' A' ' 25' ' ' VAL . 8.2 m170 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.6 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 73' ' ' SER . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.7 -53.25 23.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.604 HG22 ' HB2' ' A' ' 34' ' ' LEU . 4.0 t -61.45 -29.95 47.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -82.17 -36.58 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.5 OUTLIER -53.64 -60.45 3.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.03 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.7 tp -55.93 -60.01 4.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.646 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -40.48 -41.53 1.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.438 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.6 mttt -65.32 -54.58 26.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 79.7 t -52.48 -46.07 47.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.424 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 37.8 mt -55.89 -37.47 68.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.646 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.3 mp -69.36 -46.91 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.279 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -56.75 -67.98 0.26 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 14.1 m-20 -45.14 -58.95 2.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.687 ' CH2' HG23 ' A' ' 55' ' ' ILE . 36.5 m0 -47.78 -36.18 11.2 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 2.2 tttm -55.83 -65.52 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.663 HD11 ' HB3' ' A' ' 43' ' ' CYS . 17.0 tp . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.621 ' OE2' HD23 ' A' ' 49' ' ' LEU . 13.9 tt0 -55.05 -53.12 59.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -55.02 -33.66 62.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.54 -40.62 29.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.351 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.661 HD22 ' CE ' ' A' ' 45' ' ' MET . 65.3 mt -57.61 -51.54 69.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.413 HD12 ' O ' ' A' ' 11' ' ' GLU . 2.4 mt -53.46 -45.05 69.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -54.35 -46.29 72.92 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.482 HG23 ' HB3' ' A' ' 36' ' ' LEU . 4.5 mt -62.74 -63.77 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.428 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -41.23 -65.58 0.42 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.1 mmtt -40.98 -39.52 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' ILE . 2.8 mtpt -67.8 -51.5 48.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.636 ' O ' HG23 ' A' ' 25' ' ' VAL . 71.5 mt -61.63 -58.65 7.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 0.428 ' N ' ' O ' ' A' ' 18' ' ' ALA . 7.5 mm-40 -45.66 -42.01 10.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.3 ttmt -63.15 -55.34 26.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -50.34 -50.77 50.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 110.987 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.636 HG23 ' O ' ' A' ' 21' ' ' LEU . 24.4 t -52.81 -58.75 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.55 -56.77 2.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.016 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 14.3 mtp180 -67.39 -27.77 67.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 110.297 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.63 64.6 0.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 109.299 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.421 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.14 -51.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.421 ' C ' ' O ' ' A' ' 29' ' ' LYS . 68.3 p 37.04 89.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.395 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -113.37 -41.05 3.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -116.3 50.01 0.82 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -82.0 -35.05 29.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.327 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.417 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.3 tp -48.94 -67.03 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -39.8 -45.67 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.482 ' HB3' HG23 ' A' ' 17' ' ' ILE . 33.8 mt -64.64 -51.69 61.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.251 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.539 ' O ' HD11 ' A' ' 78' ' ' LEU . 12.4 mt -57.96 -31.78 67.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 41' ' ' ASN . 55.4 mttt -62.06 -69.01 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.1 mmtm -41.65 -55.43 2.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.473 HD11 HD11 ' A' ' 55' ' ' ILE . 61.9 mt -43.92 -41.75 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . 0.44 ' N ' ' O ' ' A' ' 38' ' ' LYS . 2.5 t-20 -65.46 -47.09 77.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.4 45.28 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.663 ' HB3' HD11 ' A' ' 10' ' ' LEU . 17.7 m -143.03 124.72 14.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.28 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.523 ' HG3' HD22 ' A' ' 10' ' ' LEU . 1.3 pt20 -68.47 64.68 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.661 ' CE ' HD22 ' A' ' 14' ' ' LEU . 25.7 ttm -62.52 151.06 38.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 111.0 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.3 m -128.08 -168.49 1.91 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 110.011 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 14.4 mt -81.14 -56.43 6.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.624 ' O ' HG23 ' A' ' 52' ' ' THR . 13.1 tt0 -44.99 -46.04 10.94 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.423 1.077 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.621 HD23 ' OE2' ' A' ' 11' ' ' GLU . 3.4 mt -67.75 -44.18 78.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 10.8 mt -48.63 -25.78 1.93 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 65.8 mt-30 -89.54 -65.1 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.624 HG23 ' O ' ' A' ' 48' ' ' GLN . 69.5 p -46.87 -57.13 5.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 110.401 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 20.1 p -67.84 -30.68 70.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 0.0 110.454 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.786 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 53.58 33.17 15.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.602 HD11 HD12 ' A' ' 21' ' ' LEU . 2.2 tp -67.61 -31.04 50.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -43.78 -39.92 5.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.527 1.142 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.786 HG12 ' O ' ' A' ' 54' ' ' ARG . 12.0 p -82.17 -30.48 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 0.763 . . . . 0.0 109.296 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.839 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -60.95 -60.82 3.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.715 HG21 ' CH2' ' A' ' 82' ' ' TRP . 87.2 t -52.1 -66.49 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.3 t-20 -45.82 -48.87 15.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -46.81 -38.41 10.06 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.524 1.14 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.839 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.2 t -73.14 -52.37 22.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.66 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.4 OUTLIER -48.23 -21.51 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -97.99 -41.08 8.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.491 ' CG ' HG13 ' A' ' 25' ' ' VAL . 14.0 m-70 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.604 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.9 -49.1 31.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 33.5 t -64.25 -29.3 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.3 t -85.22 -40.37 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.259 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 69' ' ' LYS . 29.3 t -59.18 -61.63 2.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.965 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.414 HD12 ' CD1' ' A' ' 34' ' ' LEU . 4.9 mt -46.47 -51.17 15.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.798 ' O ' HD12 ' A' ' 79' ' ' ILE . . . -49.5 -49.08 47.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.437 ' HG3' ' CD ' ' A' ' 63' ' ' ARG . 21.8 mttm -56.07 -50.16 71.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 72.4 t -54.5 -44.28 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 42.3 mt -65.18 -23.94 67.24 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.798 HD12 ' O ' ' A' ' 75' ' ' ALA . 0.7 OUTLIER -81.91 -30.51 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -72.71 -66.51 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 -47.1 -44.5 21.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.715 ' CH2' HG21 ' A' ' 59' ' ' VAL . 41.4 m0 -63.63 -36.46 83.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 107.96 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -57.15 -46.34 82.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.278 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.408 ' HG ' ' CD1' ' A' ' 14' ' ' LEU . 5.6 tp . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.7 tt0 -42.03 -55.66 3.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.138 . . . . 0.0 110.333 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.565 ' HA ' HD12 ' A' ' 15' ' ' LEU . 2.7 mm-40 -54.99 -59.45 4.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -46.61 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.546 HD22 ' HE1' ' A' ' 45' ' ' MET . 65.9 mt -52.51 -46.72 66.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.565 HD12 ' HA ' ' A' ' 12' ' ' GLU . 4.8 mt -54.75 -62.46 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.0 mtt-85 -40.16 -44.2 1.79 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.688 HG22 HD11 ' A' ' 55' ' ' ILE . 7.1 mt -59.67 -63.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 1.071 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.54 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -41.38 6.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.489 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -65.2 -50.56 65.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.51 HD21 ' HB2' ' A' ' 36' ' ' LEU . 46.4 mt -58.22 -61.51 2.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -39.06 -53.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.09 . . . . 0.0 110.251 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.2 ttmm -53.0 -62.62 1.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.497 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.6 OUTLIER -40.78 -49.26 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.455 HG13 ' CD2' ' A' ' 65' ' ' HIS . 49.9 t -59.91 -65.4 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.77 -54.87 3.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.014 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 19.9 mtp85 -64.75 -28.02 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.73 68.69 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tptm -138.78 -51.87 0.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 22.5 p 38.95 65.31 0.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -108.99 38.54 2.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 161.61 44.37 0.02 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.479 1.112 . . . . 0.0 110.965 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.66 -37.03 28.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 0.786 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.681 ' CD2' HD22 ' A' ' 74' ' ' LEU . 0.5 OUTLIER -44.59 -71.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 34' ' ' LEU . 8.0 t0 -36.21 -47.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.51 ' HB2' HD21 ' A' ' 21' ' ' LEU . 41.6 mt -63.44 -52.92 59.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' LEU . 13.4 mt -56.78 -40.5 75.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.68 ' HE3' HD22 ' A' ' 34' ' ' LEU . 49.6 mttt -58.25 -61.54 2.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 24.4 mmtt -44.17 -39.57 4.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.539 HD11 HD11 ' A' ' 55' ' ' ILE . 47.5 mt -65.94 -47.38 74.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.277 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -55.0 -49.31 71.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.14 -52.98 22.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.008 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 8.7 m -47.94 145.58 2.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 108.317 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -89.31 80.46 6.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.272 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.586 ' CE ' HG21 ' A' ' 55' ' ' ILE . 36.1 tpp -63.49 153.38 35.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.162 . . . . 0.0 111.007 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.592 ' HB2' HD12 ' A' ' 49' ' ' LEU . 4.2 m -134.4 167.08 21.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.008 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.7 mt -66.97 -59.41 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.494 ' O ' HG23 ' A' ' 52' ' ' THR . 0.5 OUTLIER -47.71 -50.28 25.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.339 179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.592 HD12 ' HB2' ' A' ' 46' ' ' SER . 32.8 mt -62.99 -46.76 86.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.599 HD21 ' CD2' ' A' ' 82' ' ' TRP . 5.5 mt -44.72 -27.26 0.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . 0.411 ' N ' ' C ' ' A' ' 49' ' ' LEU . 25.8 mt-30 -85.14 -52.55 5.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.273 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.494 HG23 ' O ' ' A' ' 48' ' ' GLN . 39.2 p -61.81 -52.38 64.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.418 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 60.2 p -70.34 -31.37 68.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.387 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.416 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 54.0 31.89 14.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 1.071 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.1 tp -68.17 -10.98 13.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.77 -46.36 93.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.416 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.4 p -74.34 -28.64 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 0.775 . . . . 0.0 109.27 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -62.81 -67.03 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.647 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -45.96 -62.7 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -45.51 -47.56 14.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.62 -37.26 6.69 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.515 1.134 . . . . 0.0 110.977 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.414 ' C ' ' N ' ' A' ' 64' ' ' LYS . 5.5 t -77.21 -45.98 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 0.777 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.496 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 1.4 ttp180 -52.67 -15.39 0.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.55 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 21.2 ttpt -97.57 -51.11 4.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.55 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 58.3 m-70 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.632 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 10.4 mttt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -67.51 -52.94 33.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.289 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.414 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 3.3 t -51.05 -31.08 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 5.2 t -85.16 -41.55 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.88 -52.31 50.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.681 HD22 ' CD2' ' A' ' 34' ' ' LEU . 1.1 tp -57.25 -61.92 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.578 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -39.58 -39.89 0.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.251 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.469 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 16.5 mttm -67.0 -57.82 6.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.327 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.5 t -49.14 -45.05 17.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.444 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 62.3 mt -60.99 -33.37 73.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.578 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.0 OUTLIER -73.75 -44.85 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.464 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 7.3 tttt -66.04 -65.72 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 81.3 m-20 -40.33 -56.47 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.724 ' CH2' HG23 ' A' ' 55' ' ' ILE . 49.3 m0 -55.79 -44.09 77.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 108.001 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.464 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -39.67 -56.59 1.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.905 HD11 ' HB3' ' A' ' 43' ' ' CYS . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.556 ' HB2' HD22 ' A' ' 49' ' ' LEU . 36.2 tt0 -47.31 -48.23 25.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 110.245 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.731 ' HA ' HD12 ' A' ' 15' ' ' LEU . 3.0 mt-10 -61.14 -25.38 66.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.467 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 2.1 tp10 -85.29 -43.11 14.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.316 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.658 HD22 ' CE ' ' A' ' 45' ' ' MET . 48.0 mt -54.59 -40.07 68.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.731 HD12 ' HA ' ' A' ' 12' ' ' GLU . 3.8 mt -54.92 -67.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.237 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.1 mpt_? -38.72 -45.48 1.12 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 110.252 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.453 HG23 ' HB3' ' A' ' 36' ' ' LEU . 10.3 mt -56.86 -61.01 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.525 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.09 -62.86 1.15 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -40.88 -33.13 0.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -74.8 -50.27 17.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.673 ' O ' HG23 ' A' ' 25' ' ' VAL . 33.1 mt -63.57 -32.51 74.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -75.44 -38.47 59.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.303 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm -69.31 -61.81 1.64 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.757 ' HG3' HG22 ' A' ' 30' ' ' THR . 1.3 ptp -43.2 -37.93 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.673 HG23 ' O ' ' A' ' 21' ' ' LEU . 47.6 t -69.52 -68.35 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.2 t -43.41 -52.14 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.964 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.8 mmt-85 -64.66 -29.06 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.6 OUTLIER 72.76 73.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.422 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.4 OUTLIER -145.18 -55.08 0.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.757 HG22 ' HG3' ' A' ' 24' ' ' MET . 20.6 p 37.15 78.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.31 -6.32 12.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -149.23 55.62 0.49 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.523 1.139 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . 0.409 ' HB2' ' SD ' ' A' ' 24' ' ' MET . . . -89.21 -45.43 9.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.658 ' HA ' HD12 ' A' ' 37' ' ' LEU . 13.6 tp -44.84 -64.57 0.68 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -40.4 -51.42 2.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.529 ' HB2' HD21 ' A' ' 21' ' ' LEU . 21.7 mt -59.05 -50.94 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.658 HD12 ' HA ' ' A' ' 34' ' ' LEU . 5.5 mt -55.87 -45.31 78.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.256 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 16.3 mttt -51.97 -59.34 4.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -48.73 -54.71 13.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.5 HD11 HD11 ' A' ' 55' ' ' ILE . 88.5 mt -46.08 -57.31 4.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -42.94 -58.84 2.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.31 -59.18 5.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.997 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.905 ' HB3' HD11 ' A' ' 10' ' ' LEU . 94.2 m -42.65 127.82 3.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.71 85.49 1.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.3 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.658 ' CE ' HD22 ' A' ' 14' ' ' LEU . 53.4 tpp -74.07 153.06 39.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.495 ' O ' HD12 ' A' ' 50' ' ' LEU . 73.2 m -141.9 170.08 16.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 4.0 mt -61.33 -51.99 66.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.454 1.097 . . . . 0.0 109.271 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.93 -53.74 45.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.556 HD22 ' HB2' ' A' ' 11' ' ' GLU . 11.1 mt -59.52 -53.87 53.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.727 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.5 OUTLIER -41.11 -45.16 2.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -64.44 -65.75 0.63 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.9 p -50.5 -58.73 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.424 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 58.3 p -59.65 -43.06 94.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.39 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.702 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 69.01 28.8 5.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.691 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -68.01 -21.86 27.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.88 -39.24 77.41 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.702 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.0 p -81.4 -29.43 10.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 0.767 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.711 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.82 -62.74 1.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.656 HG21 ' CH2' ' A' ' 82' ' ' TRP . 60.1 t -47.95 -63.31 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.4 t-20 -45.15 -48.99 12.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -49.62 -32.55 16.78 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.711 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.3 t -84.73 -49.75 15.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.518 0.775 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.471 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 63.9 ttt180 -57.14 -15.78 6.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -86.35 -60.6 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.608 ' CD2' HG13 ' A' ' 25' ' ' VAL . 99.4 m-70 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.626 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 73' ' ' SER . 5.9 mttm . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -62.33 -53.73 50.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.429 HG22 ' HB2' ' A' ' 34' ' ' LEU . 42.0 t -57.5 -35.25 49.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.304 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.98 -21.42 11.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 69' ' ' LYS . 3.7 t -65.16 -67.31 0.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.998 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 74' ' ' LEU . 2.5 mt -50.28 -51.32 45.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.421 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -45.58 -45.7 13.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.284 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.471 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.5 mttt -62.07 -48.87 78.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 20.9 t -56.29 -46.61 81.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.542 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 55.7 mt -52.99 -42.15 65.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.344 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.421 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -63.22 -48.75 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.44 ' C ' ' N ' ' A' ' 82' ' ' TRP . 6.1 tttt -65.59 -68.04 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . 0.42 ' C ' ' O ' ' A' ' 80' ' ' LYS . 9.7 m-20 -38.96 -31.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.727 ' CD2' HD21 ' A' ' 50' ' ' LEU . 41.9 m0 -81.95 -54.11 5.59 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -40.06 -41.92 1.32 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.315 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.701 HD23 HD13 ' A' ' 49' ' ' LEU . 5.5 tp . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.6 ' OE2' HD23 ' A' ' 49' ' ' LEU . 13.7 tt0 -46.76 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -42.03 -42.66 2.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.266 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -70.34 -45.42 66.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.47 HD22 ' HE1' ' A' ' 45' ' ' MET . 63.8 mt -57.64 -49.23 77.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.581 HD11 ' HG2' ' A' ' 11' ' ' GLU . 3.7 mt -56.7 -43.7 80.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -55.53 -46.13 77.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.302 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.755 HG22 HD11 ' A' ' 55' ' ' ILE . 5.0 mt -59.24 -64.83 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.915 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -41.51 -54.74 3.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.14 -43.24 61.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.57 ' HD3' HD21 ' A' ' 36' ' ' LEU . 1.2 mtpt -62.39 -28.66 69.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.495 ' CD2' HD13 ' A' ' 36' ' ' LEU . 82.2 mt -86.57 -68.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 18' ' ' ALA . 6.0 mm-40 -38.3 -30.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . 1.7 ttpt -75.81 -68.4 0.58 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.964 ' HG3' HG22 ' A' ' 30' ' ' THR . 1.9 ptp -46.44 -37.87 8.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 111.039 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.436 ' N ' ' CG ' ' A' ' 24' ' ' MET . 77.2 t -67.37 -50.51 61.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 4.0 p -59.74 -38.88 82.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -79.35 -28.36 42.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 72.23 61.95 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.86 50.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.964 HG22 ' HG3' ' A' ' 24' ' ' MET . 68.6 p -64.1 105.87 0.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -112.14 -21.39 11.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.501 ' O ' HD12 ' A' ' 36' ' ' LEU . . . -133.26 54.33 0.77 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.448 1.093 . . . . 0.0 110.937 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -84.65 -50.91 7.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.6 tp -47.73 -60.42 2.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -44.86 -46.23 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.57 HD21 ' HD3' ' A' ' 20' ' ' LYS . 26.9 mt -63.49 -48.78 76.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.512 HD22 HD12 ' A' ' 78' ' ' LEU . 24.1 mt -58.06 -33.72 69.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 41' ' ' ASN . 41.8 mttt -63.79 -66.47 0.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.7 mmtt -40.64 -46.2 2.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 48.1 mt -55.66 -49.73 72.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . 0.432 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.6 t30 -65.41 -17.92 64.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.33 31.57 5.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.974 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.38 135.58 42.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 108.344 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.29 70.46 0.59 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.56 ' HE1' HG21 ' A' ' 55' ' ' ILE . 49.1 tpp -62.44 151.23 37.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.12 . . . . 0.0 110.989 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.621 ' HB2' HD12 ' A' ' 49' ' ' LEU . 7.6 m -136.77 162.57 32.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.015 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 19.2 mt -62.36 -55.46 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -49.96 -55.37 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.701 HD13 HD23 ' A' ' 10' ' ' LEU . 15.9 mt -58.75 -48.32 81.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.506 HD21 ' CD2' ' A' ' 82' ' ' TRP . 3.0 mt -39.93 -40.72 1.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 69.7 mt-30 -70.56 -62.28 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 66.9 p -51.0 -58.1 6.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 66.3 p -62.3 -30.88 71.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.404 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.74 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 52.6 33.25 13.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.32 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.915 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.5 tp -69.72 -22.03 24.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.9 -41.4 76.27 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 0.0 111.051 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.74 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.3 p -75.59 -34.24 28.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.546 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -58.17 -66.46 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.349 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.731 HG21 ' CH2' ' A' ' 82' ' ' TRP . 61.8 t -40.54 -66.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -46.12 -49.57 16.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 109.301 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.43 -35.76 5.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.119 . . . . 0.0 110.987 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.546 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.2 t -80.32 -52.88 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.45 ' HA ' HG22 ' A' ' 72' ' ' VAL . 74.2 ttt-85 -56.86 -16.29 6.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.11 -11.18 26.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.145 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 89.3 m-70 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.62 179.981 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 -82.45 -46.87 12.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.414 ' O ' HD13 ' A' ' 37' ' ' LEU . 24.0 t -63.85 -30.24 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.45 HG22 ' HA ' ' A' ' 63' ' ' ARG . 2.5 t -85.07 -37.59 12.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.55 -57.97 5.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 8.5 tp -61.37 -48.87 79.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.689 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -48.05 -37.43 15.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.434 ' HG2' ' NE ' ' A' ' 63' ' ' ARG . 4.4 mtpm? -69.37 -57.78 4.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . 0.431 ' O ' ' N ' ' A' ' 81' ' ' ASN . 40.4 t -48.11 -39.91 8.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.527 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 72.5 mt -60.81 -41.05 94.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.689 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -65.78 -46.49 88.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.43 ' C ' ' N ' ' A' ' 82' ' ' TRP . 2.0 tttp -68.15 -67.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . 0.431 ' N ' ' O ' ' A' ' 77' ' ' VAL . 18.7 m-20 -39.23 -31.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.731 ' CH2' HG21 ' A' ' 59' ' ' VAL . 35.4 m0 -81.31 -54.32 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -40.29 -55.68 2.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 19.4 mtp180 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -179.995 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.617 HD11 ' HB3' ' A' ' 43' ' ' CYS . 8.8 tp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.68 ' OE2' HD23 ' A' ' 49' ' ' LEU . 18.3 tt0 -47.25 -64.72 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 110.335 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -47.26 -32.91 4.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -75.03 -46.01 37.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.29 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.772 HD22 ' CE ' ' A' ' 45' ' ' MET . 58.9 mt -58.23 -51.51 69.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.502 HD11 ' HG2' ' A' ' 11' ' ' GLU . 1.6 mt -54.26 -45.24 72.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -53.22 -47.87 68.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.536 HG23 ' HB3' ' A' ' 36' ' ' LEU . 6.1 mt -60.31 -69.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 1.027 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -39.12 -62.9 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.17 -44.39 3.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.2 OUTLIER -61.5 -48.05 82.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.872 ' O ' HG23 ' A' ' 25' ' ' VAL . 4.5 mt -63.64 -46.11 87.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 -46.29 -41.96 13.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.313 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -67.69 -55.89 11.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.346 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.537 ' HB3' HG22 ' A' ' 30' ' ' THR . 0.9 OUTLIER -49.72 -46.21 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.872 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.3 t -60.22 -50.5 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 47.2 t -53.98 -56.99 12.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.989 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.82 -8.89 52.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 50.37 70.37 0.52 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tptt -172.9 60.34 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.855 HG21 HG13 ' A' ' 62' ' ' VAL . 3.0 p -66.93 78.48 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.406 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -89.58 40.62 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.32 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 157.65 50.13 0.01 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.485 1.115 . . . . 0.0 110.996 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . 0.568 ' HB2' ' HB ' ' A' ' 30' ' ' THR . . . -86.97 -39.68 15.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.787 . . . . 0.0 109.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.696 HD22 ' HE2' ' A' ' 38' ' ' LYS . 1.8 mt -44.12 -70.85 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.48 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.3 m-20 -33.81 -52.06 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.536 ' HB3' HG23 ' A' ' 17' ' ' ILE . 25.3 mt -59.19 -54.63 44.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 34' ' ' LEU . 7.1 mt -56.06 -53.68 54.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.696 ' HE2' HD22 ' A' ' 34' ' ' LEU . 54.7 mttm -44.21 -58.2 3.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 42' ' ' SER . 1.1 mptp? -48.45 -55.53 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.572 HD11 HD11 ' A' ' 55' ' ' ILE . 54.0 mt -46.52 -55.99 6.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -52.12 -27.16 13.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 39' ' ' LYS . 0.1 OUTLIER -106.35 40.87 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.028 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.617 ' HB3' HD11 ' A' ' 10' ' ' LEU . 51.0 m -137.1 133.77 35.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 108.317 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -73.08 68.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.772 ' CE ' HD22 ' A' ' 14' ' ' LEU . 10.8 ttm -71.68 150.93 44.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 111.034 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -130.11 -175.78 3.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.004 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 56.3 mt -72.56 -55.36 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.529 ' O ' HG23 ' A' ' 52' ' ' THR . 3.2 tt0 -49.48 -50.31 41.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.308 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.68 HD23 ' OE2' ' A' ' 11' ' ' GLU . 9.2 mt -65.13 -40.76 94.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.418 ' HG ' ' CG ' ' A' ' 45' ' ' MET . 3.3 mt -51.53 -22.25 3.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.8 mt-30 -93.69 -64.24 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.529 HG23 ' O ' ' A' ' 48' ' ' GLN . 69.2 p -45.97 -58.14 3.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.404 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 25.7 p -63.69 -33.01 74.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.794 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.1 mtt180 58.57 30.67 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.24 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 1.027 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -67.73 -20.41 26.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.29 -33.68 71.43 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.794 HG12 ' O ' ' A' ' 54' ' ' ARG . 9.5 p -87.37 -30.99 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 0.0 109.34 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.747 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -63.22 -56.93 12.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.735 HG21 ' CH2' ' A' ' 82' ' ' TRP . 87.0 t -53.34 -61.27 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.238 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -49.14 -44.58 42.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.138 . . . . 0.0 109.344 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . 0.569 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -51.11 -34.28 31.49 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.515 1.134 . . . . 0.0 110.98 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.855 HG13 HG21 ' A' ' 30' ' ' THR . 2.3 t -81.69 -53.28 12.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 0.735 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.477 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 65.6 ttt180 -52.0 -19.99 2.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -99.5 -40.15 7.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.088 . . . . 0.0 109.323 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.569 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.5 m-70 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 0.0 109.611 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 73' ' ' SER . 22.7 mttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -69.95 -46.89 64.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . 0.665 HG22 ' HG ' ' A' ' 34' ' ' LEU . 49.9 t -67.67 -32.08 55.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -82.16 -30.53 9.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.253 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.6 OUTLIER -56.89 -66.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 74' ' ' LEU . 0.4 OUTLIER -50.77 -46.95 59.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.614 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -51.88 -46.08 64.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.477 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 78.8 mttt -64.98 -52.5 55.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -53.71 -44.2 57.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.406 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 49.2 mt -56.0 -35.54 66.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.614 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -72.12 -48.93 46.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.4 tttt -63.6 -63.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -42.18 -50.98 4.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.735 ' CH2' HG21 ' A' ' 59' ' ' VAL . 33.8 m0 -63.38 -41.71 98.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 108.008 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 1.4 tttt -36.94 -53.98 0.95 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.611 HD11 ' HB3' ' A' ' 43' ' ' CYS . 11.8 tp . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.425 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 35.3 tt0 -46.27 -63.86 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.123 . . . . 0.0 110.326 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.7 mp0 -49.14 -27.99 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -80.74 -47.65 13.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 110.284 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.704 HD22 ' CE ' ' A' ' 45' ' ' MET . 85.2 mt -51.37 -49.42 61.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.9 mt -58.77 -48.32 81.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.15 -45.63 61.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.509 1.131 . . . . 0.0 110.326 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.651 HG22 HD11 ' A' ' 55' ' ' ILE . 4.4 mt -60.92 -66.61 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 1.058 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -41.16 -58.94 1.64 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -44.49 -40.36 5.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.523 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.2 OUTLIER -67.31 -51.36 53.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.3 mt -59.7 -59.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -43.94 -43.36 6.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 110.326 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.7 tppt? -62.9 -64.89 0.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.445 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.7 OUTLIER -38.19 -48.47 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 111.049 179.969 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.642 HG13 ' CD2' ' A' ' 65' ' ' HIS . 69.1 t -61.42 -62.15 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.1 t -42.85 -49.57 5.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.117 . . . . 0.0 110.005 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 28.4 mmt180 -72.3 -28.44 63.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 71.03 75.52 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 -55.83 0.24 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 46.2 p 42.41 85.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 110.401 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -120.41 8.16 10.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -164.22 53.56 0.28 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -85.68 -38.16 18.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 0.0 109.288 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.411 ' CD1' HD12 ' A' ' 74' ' ' LEU . 12.3 tp -50.87 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.1 m-20 -39.94 -48.23 2.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.523 HD21 ' HD3' ' A' ' 20' ' ' LYS . 13.8 mt -64.15 -59.07 4.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.3 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 7.7 mt -48.37 -39.83 23.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.422 ' O ' ' N ' ' A' ' 41' ' ' ASN . 43.6 mttt -57.47 -65.92 0.55 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.5 mmtm -41.9 -51.61 4.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.412 HD11 HD11 ' A' ' 55' ' ' ILE . 77.6 mt -52.57 -44.82 66.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' ' O ' ' A' ' 38' ' ' LYS . 15.7 t-20 -65.06 -27.39 68.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 1.4 t -110.92 46.27 1.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.989 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.611 ' HB3' HD11 ' A' ' 10' ' ' LEU . 2.3 m -141.53 127.39 19.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 108.319 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.467 ' O ' HD21 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.67 74.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.952 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.704 ' CE ' HD22 ' A' ' 14' ' ' LEU . 9.8 ttm -73.64 151.23 40.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.572 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.3 m -130.79 171.58 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.008 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.411 HD13 ' HA ' ' A' ' 47' ' ' ILE . 11.4 mm -68.38 -60.69 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.525 ' O ' HG23 ' A' ' 52' ' ' THR . 17.5 tm0? -49.36 -45.74 46.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.572 HD12 ' HB2' ' A' ' 46' ' ' SER . 56.2 mt -65.57 -45.43 83.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.518 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.8 OUTLIER -42.62 -40.69 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.939 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.3 mt-30 -72.33 -65.22 0.81 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.525 HG23 ' O ' ' A' ' 48' ' ' GLN . 73.1 p -44.36 -40.8 5.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.392 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 75.3 p -82.85 -34.82 26.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.338 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.893 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 55.11 34.13 21.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 1.058 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.4 tp -69.63 -20.51 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.17 -28.4 54.19 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.535 1.147 . . . . 0.0 111.01 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.893 HG12 ' O ' ' A' ' 54' ' ' ARG . 14.9 p -89.88 -29.31 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.318 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.419 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -64.82 -60.57 2.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.69 HG21 ' CH2' ' A' ' 82' ' ' TRP . 90.0 t -48.87 -63.19 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.438 ' O ' ' N ' ' A' ' 63' ' ' ARG . 20.8 t-20 -44.42 -55.13 5.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.76 -37.94 0.44 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.491 1.119 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . 0.421 ' C ' ' N ' ' A' ' 64' ' ' LYS . 6.3 t -77.64 -48.05 24.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.466 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.2 OUTLIER -51.69 -16.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.421 ' N ' ' C ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -93.23 -53.82 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.642 ' CD2' HG13 ' A' ' 25' ' ' VAL . 95.6 m-70 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.626 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 4.7 mmtt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -58.15 -31.71 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.274 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 16.0 t -72.56 -23.8 21.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.459 ' CG1' ' HE3' ' A' ' 76' ' ' LYS . 6.9 t -92.72 -50.61 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 3.8 t -44.56 -50.13 9.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.991 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.411 HD12 ' CD1' ' A' ' 34' ' ' LEU . 5.5 mt -60.41 -58.45 8.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.723 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -44.82 -35.6 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.459 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 51.7 mttt -69.42 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -47.57 -45.79 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 78.3 mt -58.82 -39.39 81.03 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 109.336 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.723 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.2 mp -68.27 -55.97 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.1 tttp -54.45 -63.34 1.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 80' ' ' LYS . 35.6 m-20 -39.37 -59.2 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.774 ' CH2' HG23 ' A' ' 55' ' ' ILE . 54.4 m0 -58.12 -42.54 85.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 108.019 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -53.44 -21.36 5.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.285 179.988 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.835 HD12 ' OE2' ' A' ' 13' ' ' GLU . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.656 ' O ' HD12 ' A' ' 15' ' ' LEU . 18.7 tt0 -38.12 -36.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.157 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' LEU . 6.0 mt-10 -72.23 -68.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.835 ' OE2' HD12 ' A' ' 10' ' ' LEU . 4.7 pt-20 -41.27 -33.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.259 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.5 HD22 ' HE1' ' A' ' 45' ' ' MET . 44.3 mt -64.12 -50.71 67.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 11' ' ' GLU . 1.7 mt -61.49 -48.48 80.9 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -50.9 -46.52 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ILE . . . . . 0.622 HD12 ' O ' ' A' ' 13' ' ' GLU . 4.5 mt -59.2 -63.69 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.738 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -39.87 -60.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.27 -48.22 9.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HE2' HD11 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -58.07 -51.55 69.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 34.6 mt -58.69 -64.55 0.89 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 -38.66 -49.19 1.54 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 ttpt -57.05 -60.14 4.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.332 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' MET . . . . . 0.426 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -43.15 -49.67 6.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.985 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.591 HG13 ' CD2' ' A' ' 65' ' ' HIS . 62.0 t -63.98 -49.16 82.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.6 -45.29 63.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.7 mtt85 -86.13 10.92 13.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.74 68.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.19 -62.13 0.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' THR . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' LYS . 81.4 p 36.77 81.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 110.405 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 tm-20 -110.71 -43.12 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -114.97 51.85 0.69 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.441 1.088 . . . . 0.0 110.977 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -80.87 -37.13 30.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.413 ' HA ' HD12 ' A' ' 37' ' ' LEU . 13.6 tp -44.37 -65.52 0.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.347 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -39.58 -51.06 2.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.252 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.6 HD11 ' HE2' ' A' ' 20' ' ' LYS . 17.3 mt -59.34 -54.26 48.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.561 ' HB2' HD23 ' A' ' 74' ' ' LEU . 6.3 mt -54.3 -43.91 71.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.361 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.408 ' HA ' HD21 ' A' ' 74' ' ' LEU . 21.9 mttt -48.92 -68.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.936 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 42' ' ' SER . 0.3 OUTLIER -40.15 -58.23 1.51 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.552 HD11 HD11 ' A' ' 55' ' ' ILE . 83.9 mt -45.01 -54.37 6.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' HD21 ' A' ' 78' ' ' LEU . 52.9 t30 -52.04 -34.75 44.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 39' ' ' LYS . 1.7 t -103.01 44.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 110.015 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.56 ' HB3' HD11 ' A' ' 10' ' ' LEU . 53.8 m -138.94 138.04 36.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 108.275 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.42 74.0 3.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.256 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' MET . . . . . 0.669 ' CE ' HG21 ' A' ' 55' ' ' ILE . 59.5 tpp -68.03 153.85 42.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' SER . . . . . 0.525 ' O ' HD12 ' A' ' 50' ' ' LEU . 9.8 m -139.55 172.34 12.95 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 74.6 mt -68.3 -56.0 14.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' GLN . . . . . 0.844 ' O ' HG23 ' A' ' 52' ' ' THR . 0.1 OUTLIER -51.86 -44.89 63.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.318 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' LEU . . . . . 0.499 HD23 ' OE2' ' A' ' 11' ' ' GLU . 70.9 mt -68.46 -44.0 75.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 46' ' ' SER . 0.4 OUTLIER -52.02 -23.06 4.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 -89.87 -49.24 6.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' THR . . . . . 0.844 HG23 ' O ' ' A' ' 48' ' ' GLN . 33.9 p -64.04 -47.82 78.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.584 1.177 . . . . 0.0 110.427 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 69.4 p -77.21 -27.35 53.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.405 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' ARG . . . . . 0.713 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.64 33.61 8.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ILE . . . . . 0.738 HD12 ' HB2' ' A' ' 18' ' ' ALA . 2.2 tp -68.05 -28.52 41.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -48.89 -48.85 30.0 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.958 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.713 HG12 ' O ' ' A' ' 54' ' ' ARG . 14.5 p -70.61 -28.62 35.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.421 ' HB3' ' O ' ' A' ' 55' ' ' ILE . . . -66.51 -63.67 1.02 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' VAL . . . . . 0.637 HG21 ' CH2' ' A' ' 82' ' ' TRP . 55.8 t -47.37 -63.08 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 59' ' ' VAL . 29.2 t-20 -39.72 -57.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -39.05 -51.58 2.69 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 61.1 t -57.46 -47.53 84.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.519 0.776 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.505 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 6.2 mtp180 -56.58 -11.72 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.66 -56.94 2.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' HIS . . . . . 0.591 ' CD2' HG13 ' A' ' 25' ' ' VAL . 89.9 m-70 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.639 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' LYS . . . . . 0.411 ' O ' ' HB ' ' A' ' 72' ' ' VAL . 4.6 mtmm . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -52.26 -29.73 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.284 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 12.0 t -73.17 -16.89 17.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.411 ' HB ' ' O ' ' A' ' 69' ' ' LYS . 6.2 t -91.71 -51.51 11.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -40.74 -53.82 2.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.017 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' LEU . . . . . 0.561 HD23 ' HB2' ' A' ' 37' ' ' LEU . 1.8 tp -59.45 -63.51 1.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . 0.505 ' HB3' ' HG3' ' A' ' 63' ' ' ARG . . . -38.31 -41.09 0.59 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' LYS . . . . . 0.477 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 3.9 mttm -65.08 -57.52 8.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 32.2 t -47.96 -41.69 9.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . 0.422 HD21 ' N ' ' A' ' 41' ' ' ASN . 66.1 mt -62.79 -33.47 75.25 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.513 ' CD1' HG12 ' A' ' 59' ' ' VAL . 1.1 mp -74.29 -45.93 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -67.23 -64.56 0.83 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 79.2 m-20 -40.81 -55.95 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' TRP . . . . . 0.637 ' CH2' HG21 ' A' ' 59' ' ' VAL . 44.9 m0 -57.6 -42.66 83.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 107.98 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -37.09 -56.03 0.92 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' ARG . . . . . 0.425 ' C ' ' O ' ' A' ' 83' ' ' LYS . 87.5 mtt180 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 110.297 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.059 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 49.5 p -64.4 153.58 38.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 0.783 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -68.82 148.74 49.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.988 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.25 152.5 26.5 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.488 1.117 . . . . 0.0 111.047 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -122.97 108.04 12.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 0.748 . . . . 0.0 110.006 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 54.6 p -171.34 103.12 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 109.995 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.49 -140.89 9.07 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 111.025 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 4.0 ptp -90.96 163.02 14.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 110.971 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.475 ' O ' ' N ' ' A' ' 11' ' ' GLU . . . 157.61 -97.25 0.16 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.53 1.144 . . . . 0.0 110.996 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.498 HD21 ' O ' ' A' ' 44' ' ' GLN . 0.2 OUTLIER 66.79 -69.96 0.12 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 0.752 . . . . 0.0 109.291 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.655 ' O ' HD12 ' A' ' 15' ' ' LEU . 24.1 tt0 -37.6 -36.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.147 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.75 -60.15 2.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.651 ' O ' HD12 ' A' ' 17' ' ' ILE . 4.5 pt-20 -52.57 -38.31 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 110.291 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.716 HD21 ' HB3' ' A' ' 43' ' ' CYS . 84.4 mt -59.24 -51.09 71.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.655 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.5 mt -60.58 -51.55 68.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -48.93 -39.78 27.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.651 HD12 ' O ' ' A' ' 13' ' ' GLU . 5.1 mt -65.36 -61.95 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -39.84 -61.78 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.18 -49.48 3.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.586 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -57.07 -52.5 65.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.632 HD12 HD11 ' A' ' 55' ' ' ILE . 59.9 mt -60.55 -63.81 1.17 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.27 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.7 mm-40 -41.08 -42.92 2.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.42 -54.93 32.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 109.316 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -49.19 -51.01 35.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.462 HG23 ' O ' ' A' ' 21' ' ' LEU . 18.4 t -54.99 -48.36 75.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 109.297 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -57.13 -44.72 83.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.952 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 26.9 mmt180 -83.57 2.74 35.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.267 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.41 73.53 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.39 -60.7 0.61 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 12.2 p 44.24 83.0 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -106.85 -50.02 3.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -110.62 54.75 0.53 Allowed Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.452 1.095 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.68 -42.68 27.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 0.767 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.403 ' HB2' HG22 ' A' ' 71' ' ' VAL . 11.4 tp -47.43 -58.36 4.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -46.55 -47.32 19.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.586 HD21 ' HD3' ' A' ' 20' ' ' LYS . 38.3 mt -63.63 -55.15 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.471 HD22 HD12 ' A' ' 78' ' ' LEU . 9.5 mt -52.04 -51.16 59.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.327 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 52.4 mttt -44.13 -65.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 6.7 mmtm -43.22 -56.35 3.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.498 HD21 HG21 ' A' ' 17' ' ' ILE . 92.6 mt -44.95 -54.85 6.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 19.0 t-20 -52.05 -38.18 56.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.64 36.1 1.56 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.985 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.716 ' HB3' HD21 ' A' ' 14' ' ' LEU . 57.7 m -135.43 114.72 12.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 108.297 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.498 ' O ' HD21 ' A' ' 10' ' ' LEU . 1.7 tt0 -54.69 101.15 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.61 ' HB3' HD13 ' A' ' 85' ' ' LEU . 50.1 tpp -88.19 155.88 19.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 111.054 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.575 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.4 m -144.39 162.46 36.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.02 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.493 ' CG1' ' O ' ' A' ' 85' ' ' LEU . 3.4 mp -60.9 -56.51 17.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.819 ' O ' HG23 ' A' ' 52' ' ' THR . 0.6 OUTLIER -52.22 -43.16 64.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.28 -179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.575 HD12 ' HB2' ' A' ' 46' ' ' SER . 22.9 mt -71.14 -37.07 72.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 50' ' ' LEU . 12.9 mt -53.56 -25.44 17.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 54.3 mt-30 -88.79 -44.08 10.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.819 HG23 ' O ' ' A' ' 48' ' ' GLN . 24.6 p -67.45 -57.23 6.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.419 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.548 HG22 ' HG ' ' A' ' 15' ' ' LEU . 60.1 p -68.47 -23.93 64.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.393 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.662 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.3 mmt180 42.47 30.7 0.23 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.651 HG23 ' CH2' ' A' ' 82' ' ' TRP . 6.1 tp -68.06 -26.07 33.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -49.04 -43.32 31.77 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.483 1.114 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.662 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.9 p -79.16 -28.74 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.597 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -61.62 -57.41 12.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.318 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.686 HG21 ' CH2' ' A' ' 82' ' ' TRP . 59.6 t -51.77 -63.74 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.138 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 27.0 t-20 -43.53 -47.52 7.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -48.23 -37.73 18.02 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.503 1.127 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.597 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -79.38 -53.08 13.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.566 0.804 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 72.2 ttt-85 -50.28 -20.9 1.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.277 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttm -95.31 -42.67 8.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 16.2 m-70 -87.82 17.06 5.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.618 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.475 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.1 OUTLIER -146.7 132.26 18.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 108.292 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.01 8.58 18.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 110.016 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -56.5 -165.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.515 1.135 . . . . 0.0 109.309 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 73' ' ' SER . 10.2 tttt -121.67 -49.79 2.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -74.51 -46.79 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.338 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.403 HG22 ' HB2' ' A' ' 34' ' ' LEU . 63.0 t -68.96 -28.32 39.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.411 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.5 t -86.02 -39.2 13.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.573 1.171 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 13.0 t -58.2 -67.56 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.471 1.107 . . . . 0.0 110.002 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.467 ' CD1' ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -45.27 -38.2 5.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.475 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -61.8 -42.58 99.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 73' ' ' SER . 3.2 mtpm? -62.09 -51.2 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 39.6 t -53.04 -43.37 47.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.551 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 57.1 mt -58.55 -36.3 73.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.475 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -72.97 -51.3 27.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.7 OUTLIER -56.7 -62.43 1.74 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 109.331 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -46.64 -51.95 14.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.686 ' CH2' HG21 ' A' ' 59' ' ' VAL . 51.9 m0 -61.83 -30.01 70.55 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 108.036 -1.098 . . . . 0.0 108.036 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -54.95 -33.28 62.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.47 -35.44 21.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 110.287 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.61 HD12 ' HD1' ' A' ' 82' ' ' TRP . 27.4 mt -64.57 -54.77 26.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.123 . . . . 0.0 109.322 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.443 ' HG ' ' N ' ' A' ' 87' ' ' ASP . 0.1 OUTLIER -83.8 -53.15 5.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 0.0 109.313 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.443 ' N ' ' HG ' ' A' ' 86' ' ' LEU . 28.0 t0 37.95 59.36 1.35 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.411 ' C ' ' O ' ' A' ' 87' ' ' ASP . 0.1 OUTLIER -38.48 155.78 0.12 Allowed Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 110.018 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 106.77 2.34 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.525 1.803 . . . . 0.0 110.951 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.81 158.65 44.37 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.343 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.0 t -87.78 141.39 28.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 110.381 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -156.7 162.05 39.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 110.391 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.38 157.08 47.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 150.03 121.31 1.05 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.539 1.149 . . . . 0.0 110.983 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . 0.427 ' HG2' ' N ' ' A' ' 96' ' ' ARG . 9.8 tt0 -151.63 146.11 25.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 0.757 . . . . 0.0 110.285 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . 0.427 ' N ' ' HG2' ' A' ' 95' ' ' GLU . 0.1 OUTLIER -134.32 93.46 3.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.305 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER 51.88 102.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 4.1 t -102.2 90.46 3.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.992 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -173.23 97.41 0.12 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.476 1.11 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.95 141.26 26.56 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.446 1.761 . . . . 0.0 111.032 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 3.3 m 54.51 90.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.997 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -128.13 81.13 2.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.022 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 O-C-N 124.518 1.136 . . . . 0.0 111.029 -179.97 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.0 t 48.5 95.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 110.027 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 29.5 t -106.16 148.21 28.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.001 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -68.61 131.96 26.79 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.489 1.118 . . . . 0.0 111.0 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 8.5 t -107.35 139.03 42.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 0.0 110.032 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.96 -56.22 4.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.028 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -112.18 -97.23 2.33 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 1.4 ttp -99.8 -55.62 2.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 0.793 . . . . 0.0 111.001 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 152.6 122.62 0.95 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.606 HD21 ' O ' ' A' ' 44' ' ' GLN . 12.4 tp -109.47 -71.43 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 109.336 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.447 ' CG ' HD22 ' A' ' 49' ' ' LEU . 79.2 tt0 -42.21 -71.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.088 . . . . 0.0 110.264 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.721 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -39.08 -40.99 0.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -70.26 -54.02 14.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.275 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.43 HD22 ' CE ' ' A' ' 45' ' ' MET . 58.6 mt -46.65 -39.41 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.721 HD12 ' HA ' ' A' ' 12' ' ' GLU . 2.4 mt -58.96 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.9 mtp85 -39.63 -38.55 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.477 ' HA ' HD22 ' A' ' 36' ' ' LEU . 6.3 mt -64.98 -64.75 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.438 ' HB2' ' CD1' ' A' ' 55' ' ' ILE . . . -47.64 -63.67 0.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.554 1.159 . . . . 0.0 109.335 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -31.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 23' ' ' LYS . 0.2 OUTLIER -76.76 -54.03 7.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.325 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.489 ' O ' HG23 ' A' ' 25' ' ' VAL . 15.2 mt -56.56 -41.62 77.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.152 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -53.89 -59.87 4.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 110.317 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.454 ' CG ' ' O ' ' A' ' 20' ' ' LYS . 4.1 ptpt -55.84 -42.82 76.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.429 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 1.0 OUTLIER -57.06 -30.85 64.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.489 HG23 ' O ' ' A' ' 21' ' ' LEU . 56.1 t -81.61 -67.78 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 72.6 m -42.63 -52.02 5.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.97 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.7 mtp85 -66.07 -29.42 69.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 0.0 110.324 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 77.33 74.48 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.428 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.1 OUTLIER -141.85 -66.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.293 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 29' ' ' LYS . 43.1 p 36.54 52.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.388 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -83.56 -34.85 25.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 110.295 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -125.81 60.66 0.63 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.565 1.166 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.54 -34.13 18.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.764 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.577 ' HB2' HG22 ' A' ' 71' ' ' VAL . 13.6 tp -44.04 -67.22 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -40.04 -50.72 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 17' ' ' ILE . 25.0 mt -59.16 -48.3 82.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.486 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.0 mt -60.3 -40.67 91.3 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.368 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -52.1 -68.26 0.18 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.6 mmtt -40.32 -45.57 2.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.544 HD11 HD11 ' A' ' 55' ' ' ILE . 95.1 mt -59.68 -52.2 66.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 28.0 t30 -58.35 -26.86 63.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -113.84 45.23 1.49 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.982 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.428 ' HB3' HD11 ' A' ' 10' ' ' LEU . 1.3 m -139.31 134.46 32.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 108.314 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.606 ' O ' HD21 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -70.29 73.19 0.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.811 ' CE ' HG21 ' A' ' 55' ' ' ILE . 60.3 tpp -65.89 153.13 42.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 111.008 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.424 ' N ' ' HG3' ' A' ' 45' ' ' MET . 0.3 OUTLIER -135.22 149.79 49.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.029 179.953 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.408 HD11 ' CB ' ' A' ' 85' ' ' LEU . 11.6 mm -53.74 -49.23 58.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.534 ' O ' HG23 ' A' ' 52' ' ' THR . 35.2 tt0 -53.53 -51.26 63.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.295 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.447 HD22 ' CG ' ' A' ' 11' ' ' GLU . 76.8 mt -61.69 -47.88 83.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.559 HD21 ' CD2' ' A' ' 82' ' ' TRP . 3.4 mt -43.39 -27.8 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 109.255 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.4 mt-30 -85.74 -53.26 5.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 110.297 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.534 HG23 ' O ' ' A' ' 48' ' ' GLN . 30.5 p -62.15 -58.36 8.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 110.376 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 60.1 p -65.61 -25.75 67.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.367 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.515 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.5 OUTLIER 50.28 33.03 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.303 -179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.811 HG21 ' CE ' ' A' ' 45' ' ' MET . 7.6 tp -67.86 -24.8 31.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.89 -49.19 72.92 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.515 HG12 ' O ' ' A' ' 54' ' ' ARG . 6.2 p -70.78 -36.05 63.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.533 0.784 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.762 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -55.76 -59.02 5.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.145 . . . . 0.0 109.268 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.642 HG21 ' CH2' ' A' ' 82' ' ' TRP . 65.7 t -47.85 -66.68 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.32 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 23.1 t-20 -44.62 -49.61 10.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.7 -28.28 5.12 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.44 1.088 . . . . 0.0 111.01 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.5 t -88.61 -56.64 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.527 0.781 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.2 ttt-85 -49.28 -22.09 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -52.62 6.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.557 1.161 . . . . 0.0 109.302 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.429 ' CD2' HG13 ' A' ' 25' ' ' VAL . 97.5 m-70 -89.82 18.12 5.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.628 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.508 ' N ' ' O ' ' A' ' 62' ' ' VAL . 11.3 t -123.04 134.16 54.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 108.274 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 75.0 p -116.66 -2.22 11.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.015 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . 0.416 ' CB ' ' HB ' ' A' ' 71' ' ' VAL . 52.6 m-20 -52.83 -174.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.265 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 73' ' ' SER . 13.8 mttp -112.32 -69.94 0.84 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.14 -41.35 97.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.577 HG22 ' HB2' ' A' ' 34' ' ' LEU . 3.5 t -66.41 -31.07 51.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.451 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.6 t -85.47 -28.12 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.356 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.1 OUTLIER -66.04 -58.89 4.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.958 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.505 HD22 ' CD1' ' A' ' 34' ' ' LEU . 0.9 OUTLIER -51.4 -46.2 62.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.133 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.658 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -53.08 -39.16 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.451 ' HD2' HG12 ' A' ' 72' ' ' VAL . 1.8 mtpm? -66.63 -56.88 8.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 40.6 t -48.26 -40.92 10.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.482 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 77.4 mt -60.67 -34.7 74.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.658 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -74.86 -45.46 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.475 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 8.6 tttt -65.28 -64.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.32 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -41.94 -54.58 3.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.659 ' HA ' HD12 ' A' ' 85' ' ' LEU . 41.3 m0 -58.23 -41.71 84.71 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.01 -59.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.56 -53.12 7.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.659 HD12 ' HA ' ' A' ' 82' ' ' TRP . 35.8 mt -46.45 -51.16 15.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.096 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.36 -46.26 89.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -52.98 -47.39 68.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 0.0 109.328 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -128.07 84.06 64.35 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.997 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 57.41 4.56 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.458 1.767 . . . . 0.0 110.961 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . 0.466 ' O ' ' C ' ' A' ' 91' ' ' THR . 4.0 ttp180 73.23 150.44 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 110.296 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.633 ' O ' HG23 ' A' ' 91' ' ' THR . 9.5 t 32.8 89.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 110.407 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 22.6 m -57.68 157.55 7.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.383 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 5.9 tttt 66.34 126.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -106.58 -64.78 0.62 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 61.41 154.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 0.771 . . . . 0.0 110.275 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.91 101.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 21.4 tt0 -168.49 125.56 1.04 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 27.6 p -44.81 110.13 0.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.022 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -106.71 120.31 6.22 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.537 1.148 . . . . 0.0 111.03 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 175.44 11.24 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.502 1.791 . . . . 0.0 110.986 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 31.0 p -146.98 169.61 18.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.003 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 11.3 m 65.75 165.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 109.987 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.519 1.137 . . . . 0.0 111.021 -179.99 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.5 m 70.4 -61.29 0.47 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 0.776 . . . . 0.0 110.004 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 27.9 t 42.87 80.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.971 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.81 -127.77 3.25 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 55.41 96.79 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 0.757 . . . . 0.0 110.018 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 19.2 t -172.53 123.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 0.0 110.005 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.23 125.9 5.65 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.528 1.142 . . . . 0.0 110.965 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.6 mmt -134.26 105.88 6.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 0.786 . . . . 0.0 110.953 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.13 -155.59 29.42 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.546 ' CD2' HD12 ' A' ' 14' ' ' LEU . 0.7 OUTLIER -100.5 -68.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 0.75 . . . . 0.0 109.338 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.645 ' OE2' HD23 ' A' ' 49' ' ' LEU . 5.6 tt0 -38.86 -63.42 0.53 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 110.283 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -48.65 -36.26 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 tt0 -74.2 -56.11 5.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.576 HD22 ' CE ' ' A' ' 45' ' ' MET . 77.7 mt -47.86 -44.1 28.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.459 ' HG ' HG22 ' A' ' 53' ' ' THR . 3.6 mt -63.99 -49.03 74.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.33 -43.67 53.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.291 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.43 HG22 HD11 ' A' ' 55' ' ' ILE . 5.1 mt -62.3 -64.53 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.39 -62.04 0.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 2.2 mtmt -43.15 -47.86 6.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.545 ' HE3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -58.97 -53.73 55.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.515 ' O ' HG23 ' A' ' 25' ' ' VAL . 79.0 mt -58.52 -62.93 1.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -39.32 -47.29 1.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 110.286 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttmt -61.33 -57.56 11.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.418 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -45.44 -49.15 13.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.515 HG23 ' O ' ' A' ' 21' ' ' LEU . 24.7 t -56.07 -52.77 46.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.92 -44.49 74.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.042 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.5 mtp-105 -79.98 3.4 20.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 110.312 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 40.01 64.41 0.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.4 -59.62 0.96 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.84 77.14 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 110.357 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -101.05 -54.18 2.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.926 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -101.06 52.73 0.89 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.52 -48.12 17.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.518 HD12 ' HA ' ' A' ' 34' ' ' LEU . 8.3 tp -42.01 -65.72 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -41.25 -49.38 3.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.545 HD11 ' HE3' ' A' ' 20' ' ' LYS . 42.6 mt -61.41 -54.07 48.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 13.7 mt -52.76 -46.02 67.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.43 ' O ' ' N ' ' A' ' 41' ' ' ASN . 64.4 mttt -49.26 -68.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt -40.2 -49.17 2.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.715 HD11 HD11 ' A' ' 55' ' ' ILE . 90.0 mt -57.61 -48.28 79.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . 0.435 ' N ' HD21 ' A' ' 78' ' ' LEU . 11.9 t30 -62.44 -28.35 69.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -108.59 41.15 1.64 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -135.85 138.27 42.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 108.269 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -74.99 72.71 2.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.675 ' CE ' HG21 ' A' ' 55' ' ' ILE . 49.2 tpp -65.72 154.17 39.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 110.966 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.963 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.2 m -139.76 171.05 14.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.968 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.773 HG13 HD23 ' A' ' 85' ' ' LEU . 49.2 mt -67.49 -59.91 3.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 15.1 tt0 -48.71 -51.94 26.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.963 HD12 ' HB2' ' A' ' 46' ' ' SER . 8.8 mt -60.56 -50.51 73.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 109.262 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.791 ' CD1' HD22 ' A' ' 85' ' ' LEU . 0.5 OUTLIER -40.8 -32.84 0.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 89.2 mt-30 -79.07 -60.62 2.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.335 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 69.1 p -53.02 -49.34 66.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.461 ' H ' ' HG1' ' A' ' 53' ' ' THR . 64.8 p -73.62 -28.17 61.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.423 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.586 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.24 32.03 5.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.715 HD11 HD11 ' A' ' 40' ' ' LEU . 4.6 tp -69.35 -23.72 26.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 109.254 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -53.12 -46.55 62.04 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.483 1.114 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.586 HG12 ' O ' ' A' ' 54' ' ' ARG . 13.6 p -76.37 -28.96 18.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.515 0.774 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.792 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -61.04 -55.8 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.696 HG21 ' CH2' ' A' ' 82' ' ' TRP . 75.9 t -56.42 -64.28 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 24.9 t-20 -43.33 -50.44 6.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . 0.53 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -47.46 -33.7 8.64 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.792 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -81.84 -55.25 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.776 . . . . 0.0 109.283 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.431 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 54.5 ttt-85 -49.92 -20.59 0.94 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.402 ' N ' ' C ' ' A' ' 62' ' ' VAL . 3.8 tttt -97.64 -40.44 8.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.53 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 12.4 m-70 -87.83 16.5 5.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.573 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.456 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -153.66 128.68 9.61 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.517 1.135 . . . . 0.0 108.313 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 68' ' ' ASP . 0.6 OUTLIER -110.23 17.91 20.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.158 . . . . 0.0 109.977 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . 0.406 ' O ' ' O ' ' A' ' 67' ' ' SER . 3.1 m-20 -55.77 -166.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.325 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.476 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.4 OUTLIER -113.82 -72.58 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 179.948 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -62.44 -52.35 63.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.31 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 78.3 t -58.89 -30.79 43.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.339 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.83 -26.87 7.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 69' ' ' LYS . 1.4 t -67.85 -63.3 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.007 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.416 ' HA ' HD12 ' A' ' 74' ' ' LEU . 1.0 OUTLIER -47.88 -48.5 31.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.428 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -47.25 -45.72 23.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.431 ' CG ' ' HD2' ' A' ' 63' ' ' ARG . 4.9 mtpm? -66.92 -52.08 47.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 74.6 t -41.92 -42.53 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.435 HD21 ' N ' ' A' ' 41' ' ' ASN . 78.1 mt -62.39 -54.44 40.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.428 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.6 mp -53.98 -42.35 53.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.339 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -58.22 -59.22 5.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 31.6 m-80 -59.02 -41.76 88.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.696 ' CH2' HG21 ' A' ' 59' ' ' VAL . 53.8 m0 -69.73 -13.93 62.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 108.037 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.486 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.3 OUTLIER -66.53 -55.56 14.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.412 ' O ' ' C ' ' A' ' 85' ' ' LEU . 2.0 mpt_? -47.44 -51.55 19.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.261 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.791 HD22 ' CD1' ' A' ' 50' ' ' LEU . 6.7 mp -39.73 -59.73 1.1 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 109.266 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.557 HD12 ' O ' ' A' ' 82' ' ' TRP . 1.0 OUTLIER -72.05 -59.81 2.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 109.254 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.408 ' C ' ' O ' ' A' ' 86' ' ' LEU . 20.1 t70 39.88 54.12 2.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -171.16 158.79 5.17 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 110.008 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 148.16 34.96 Favored 'Trans proline' 0 C--N 1.361 1.211 0 O-C-N 124.461 1.769 . . . . 0.0 111.011 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . 0.589 ' O ' HG22 ' A' ' 91' ' ' THR . 7.7 ttt180 -173.69 94.02 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 110.246 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.589 HG22 ' O ' ' A' ' 90' ' ' ARG . 15.0 t 45.86 -171.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 110.412 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . 0.535 ' O ' HG23 ' A' ' 92' ' ' THR . 8.7 t -173.73 62.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.112 . . . . 0.0 110.41 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -103.8 160.04 15.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -139.93 -137.21 3.45 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -152.13 170.83 19.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 0.752 . . . . 0.0 110.299 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.25 136.99 6.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.268 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.56 -59.74 3.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 110.261 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 62.07 143.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.986 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -117.05 152.58 17.76 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.439 1.087 . . . . 0.0 110.998 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 162.11 37.78 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.54 1.81 . . . . 0.0 111.042 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 54.6 p -126.7 136.54 52.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 1.102 . . . . 0.0 110.003 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 1.7 m -155.5 152.18 28.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.972 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.453 1.096 . . . . 0.0 111.03 179.946 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.035 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m 59.38 113.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 0.781 . . . . 0.0 110.037 -179.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 63.1 p -172.08 156.67 4.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.984 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.7 -135.03 11.92 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 0.0 110.952 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -146.51 160.43 42.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.753 . . . . 0.0 109.98 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.1 p -65.53 157.23 30.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.018 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 142.95 -108.92 0.54 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -144.63 147.46 33.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 0.736 . . . . 0.0 111.028 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -175.08 -141.65 3.77 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.454 1.097 . . . . 0.0 111.03 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.995 HD21 ' O ' ' A' ' 43' ' ' CYS . 12.9 tp -107.9 -64.8 1.17 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.662 ' O ' HD12 ' A' ' 15' ' ' LEU . 23.7 tt0 -38.09 -36.74 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.316 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -64.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.747 ' CD ' HD12 ' A' ' 10' ' ' LEU . 3.6 pt-20 -46.23 -33.67 3.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 110.271 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.432 HD22 ' CE ' ' A' ' 45' ' ' MET . 46.3 mt -68.71 -55.92 9.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.132 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.662 HD12 ' O ' ' A' ' 11' ' ' GLU . 5.3 mt -53.07 -42.18 65.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -57.74 -42.77 84.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.696 HG23 ' HB3' ' A' ' 36' ' ' LEU . 5.7 mt -65.84 -63.25 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.415 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -40.05 -60.44 1.04 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -43.07 11.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' ILE . 1.7 mtpt -63.32 -51.04 67.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.567 HD21 ' HB2' ' A' ' 36' ' ' LEU . 82.0 mt -59.98 -62.09 2.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -44.59 -39.65 5.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -65.11 -61.41 2.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -43.04 -53.85 4.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.035 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 57.9 t -53.36 -61.62 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 3.3 m -42.45 -56.84 2.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 0.0 109.999 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.1 mtm180 -64.49 -26.67 68.53 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.35 64.88 0.21 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.333 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.4 ' C ' ' OG1' ' A' ' 30' ' ' THR . 0.0 OUTLIER -134.19 -59.75 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.4 ' OG1' ' C ' ' A' ' 29' ' ' LYS . 17.2 p 45.84 93.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.407 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.61 -46.94 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 110.263 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -120.14 54.3 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.507 1.129 . . . . 0.0 110.984 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -83.06 -35.45 25.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 0.776 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 18.4 tp -51.26 -51.55 53.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.271 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -52.7 -52.23 56.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.696 ' HB3' HG23 ' A' ' 17' ' ' ILE . 16.4 mt -57.85 -47.68 81.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.412 ' O ' HD11 ' A' ' 78' ' ' LEU . 17.5 mt -60.29 -41.12 92.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.512 ' O ' ' CB ' ' A' ' 41' ' ' ASN . 15.5 mttt -53.97 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.257 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.6 mmtm -47.55 -52.17 18.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.329 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.643 HD11 HD11 ' A' ' 55' ' ' ILE . 87.5 mt -49.98 -29.35 8.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.266 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . 0.512 ' CB ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t-20 -63.38 -56.59 15.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -105.9 58.59 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.992 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.995 ' O ' HD21 ' A' ' 10' ' ' LEU . 21.1 p -119.0 -1.19 11.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 108.323 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.501 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 1.8 tt0 54.82 34.55 22.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.271 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.469 ' CG ' ' HG ' ' A' ' 50' ' ' LEU . 49.5 tpp -40.69 155.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.596 ' O ' HD12 ' A' ' 50' ' ' LEU . 21.4 m -132.15 171.81 13.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.604 HD11 ' O ' ' A' ' 85' ' ' LEU . 10.0 mt -71.01 -50.55 41.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.246 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.48 ' O ' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -54.28 -51.6 64.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.331 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 51' ' ' GLN . 22.4 mt -61.45 -45.88 92.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.596 HD12 ' O ' ' A' ' 46' ' ' SER . 3.7 mt -47.07 -25.63 0.88 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.405 ' N ' ' C ' ' A' ' 49' ' ' LEU . 21.1 mt-30 -86.32 -48.67 8.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.48 HG23 ' O ' ' A' ' 48' ' ' GLN . 40.2 p -66.45 -57.99 6.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 110.407 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 63.6 p -63.76 -32.94 74.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.397 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.823 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.6 mmt180 55.2 33.59 20.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.643 HD11 HD11 ' A' ' 40' ' ' LEU . 2.9 tp -67.43 -23.83 30.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -50.27 -42.29 41.19 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.823 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.2 p -74.8 -33.03 29.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -59.75 -69.08 0.23 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.71 HG21 ' CH2' ' A' ' 82' ' ' TRP . 44.3 t -43.89 -63.86 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.7 t-20 -41.08 -49.57 3.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . 0.489 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.79 -39.57 6.25 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.481 1.113 . . . . 0.0 111.011 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.466 ' O ' ' N ' ' A' ' 66' ' ' CYS . 11.7 t -78.06 -40.54 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.492 0.76 . . . . 0.0 109.27 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 68.7 ttt-85 -67.2 -15.06 63.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.333 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -106.39 -50.42 3.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.489 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.3 m-70 -73.16 -44.11 60.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.092 . . . . 0.0 109.573 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.466 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.8 OUTLIER -93.79 126.21 38.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 108.276 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -107.14 16.13 24.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.999 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -56.49 -166.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.3 OUTLIER -121.08 -49.73 2.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.332 179.939 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -74.84 -45.31 44.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.274 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 61.9 t -72.26 -26.85 25.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.58 ' O ' ' HB3' ' A' ' 75' ' ' ALA . 2.2 t -85.79 -53.02 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.499 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 15.4 t -38.21 -66.82 0.23 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.985 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.486 HD23 ' HA ' ' A' ' 74' ' ' LEU . 2.5 mt -50.94 -47.32 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 72' ' ' VAL . . . -46.42 -47.54 18.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 5.3 mtmp? -62.46 -52.64 62.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.5 t -51.98 -42.63 34.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.118 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.412 HD11 ' O ' ' A' ' 37' ' ' LEU . 66.8 mt -59.62 -34.65 73.04 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.53 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -74.08 -49.78 31.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 83' ' ' LYS . 3.1 tttt -58.07 -63.58 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -41.92 -48.93 4.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.71 ' CH2' HG21 ' A' ' 59' ' ' VAL . 49.9 m0 -65.19 -42.8 93.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.149 . . . . 0.0 107.985 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.456 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -52.15 -21.56 3.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.36 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.6 ttt180 -90.14 -31.97 16.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 110.314 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.604 ' O ' HD11 ' A' ' 47' ' ' ILE . 32.7 mt -56.75 -49.45 75.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -60.94 -49.5 77.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -76.46 87.68 3.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 6.6 m -71.69 147.42 91.98 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 131.8 14.72 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.518 1.799 . . . . 0.0 111.028 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . 0.635 ' O ' HG22 ' A' ' 91' ' ' THR . 6.6 ptt180 178.16 145.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.635 HG22 ' O ' ' A' ' 90' ' ' ARG . 9.3 t 47.73 -173.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 110.465 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 18.5 m 56.05 99.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 110.416 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -103.34 2.8 34.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -113.62 94.95 0.73 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.461 1.101 . . . . 0.0 110.99 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -161.44 125.11 3.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 0.743 . . . . 0.0 110.278 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -172.48 127.0 0.52 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -164.55 97.23 0.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 91.7 p -133.32 125.4 29.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.005 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -62.75 146.62 50.11 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.496 1.122 . . . . 0.0 111.024 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -177.42 3.45 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.495 1.787 . . . . 0.0 111.034 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 4.0 m 61.48 141.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.972 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 175.84 -59.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.989 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.464 1.103 . . . . 0.0 111.028 179.974 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.2 m 60.12 156.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 0.772 . . . . 0.0 110.01 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -129.32 159.25 36.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.998 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.64 -75.15 0.43 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.509 1.13 . . . . 0.0 110.969 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.9 m 44.09 81.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 0.0 110.028 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -119.21 86.85 2.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 110.033 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 121.87 179.08 15.9 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 110.995 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -113.08 146.39 39.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 110.996 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -157.24 -125.26 0.84 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.56 1.162 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.502 HD11 ' HB3' ' A' ' 43' ' ' CYS . 9.5 tp -103.23 -56.85 2.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 0.73 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.498 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 17.6 tt0 -47.54 -57.69 5.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.1 mp0 -55.23 -29.2 57.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.49 -44.9 23.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 110.332 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.553 HD22 ' HE1' ' A' ' 45' ' ' MET . 87.8 mt -57.39 -52.76 64.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.459 ' HG ' HG22 ' A' ' 53' ' ' THR . 1.3 mt -55.05 -44.96 75.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.75 -45.48 74.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.546 HG22 HD11 ' A' ' 55' ' ' ILE . 5.0 mt -62.41 -63.6 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.551 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -40.86 -63.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -40.67 -47.11 2.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.0 mttp -59.79 -55.44 34.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.596 ' O ' HG23 ' A' ' 25' ' ' VAL . 58.8 mt -55.55 -61.56 2.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -43.24 -49.38 6.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -55.37 -62.38 1.71 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -45.16 -62.02 1.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.7 HG13 ' CG ' ' A' ' 65' ' ' HIS . 18.3 t -46.79 -48.09 7.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.283 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.93 -53.28 34.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.004 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' LYS . 9.1 mmt180 -85.55 12.56 8.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' ARG . 2.3 ttpt 40.42 65.39 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.265 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -162.01 84.67 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.499 HG21 HG13 ' A' ' 62' ' ' VAL . 21.7 p -84.93 -77.6 0.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 40.65 28.94 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.303 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.42 ' N ' ' C ' ' A' ' 30' ' ' THR . . . 177.3 37.18 0.06 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.67 -26.5 16.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 0.764 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 38' ' ' LYS . 12.8 tp -54.92 -52.95 61.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.53 -46.37 66.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.476 ' HB2' HD21 ' A' ' 21' ' ' LEU . 22.6 mt -64.73 -48.63 73.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 8.1 mt -60.73 -30.49 70.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 34' ' ' LEU . 35.5 mttt -64.04 -64.92 0.76 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.2 mmtt -43.59 -47.94 7.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.705 HD11 HD11 ' A' ' 55' ' ' ILE . 90.1 mt -55.95 -50.78 69.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 17.2 t30 -58.85 -23.21 60.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -114.5 38.47 3.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 110.009 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.502 ' HB3' HD11 ' A' ' 10' ' ' LEU . 4.2 m -135.4 132.13 37.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 108.256 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -69.29 74.44 0.35 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.292 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.74 ' CE ' HG21 ' A' ' 55' ' ' ILE . 58.5 tpp -65.57 152.24 44.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.422 ' OG ' HD12 ' A' ' 49' ' ' LEU . 2.4 p -134.06 162.5 31.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 54.0 mt -63.74 -45.19 97.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.633 ' O ' HG23 ' A' ' 52' ' ' THR . 35.0 tt0 -60.81 -45.72 93.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 110.284 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.498 ' CD2' ' OE2' ' A' ' 11' ' ' GLU . 95.5 mt -70.17 -37.21 75.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.337 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.577 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.6 OUTLIER -54.46 -27.17 35.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.152 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -87.43 -63.86 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.564 1.165 . . . . 0.0 110.253 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 48' ' ' GLN . 67.4 p -44.98 -57.31 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.459 HG22 ' HG ' ' A' ' 15' ' ' LEU . 19.4 p -69.41 -36.3 76.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.399 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.8 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 62.13 35.39 15.72 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.74 HG21 ' CE ' ' A' ' 45' ' ' MET . 1.6 tp -68.09 -14.3 18.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.261 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -63.97 -29.23 74.25 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.8 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.7 p -91.36 -27.86 4.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 0.776 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.669 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -65.09 -58.55 5.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.623 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.4 t -51.66 -67.59 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 59' ' ' VAL . 20.8 t-20 -39.89 -57.55 1.57 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.62 -45.83 1.49 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.669 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.5 t -67.16 -50.99 58.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.566 0.804 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.519 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.0 OUTLIER -46.47 -21.57 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.32 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 62' ' ' VAL . 1.1 tttt -101.4 -39.76 7.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.7 ' CG ' HG13 ' A' ' 25' ' ' VAL . 13.5 m-70 -88.06 18.15 4.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.623 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.512 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.5 OUTLIER -151.58 163.86 38.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 108.29 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.6 38.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . 0.411 ' O ' ' HB2' ' A' ' 69' ' ' LYS . 5.1 m-20 -85.93 11.02 12.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.411 ' HB2' ' O ' ' A' ' 68' ' ' ASP . 13.3 mmtt 70.45 -58.03 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 109.343 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -67.43 -53.65 27.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 110.294 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 10.0 t -58.07 -28.48 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.153 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.474 HG22 ' HA ' ' A' ' 63' ' ' ARG . 2.3 t -83.69 -51.57 14.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 8.6 t -39.84 -63.81 0.55 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.975 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.463 HD12 ' HA ' ' A' ' 74' ' ' LEU . 2.3 tp -50.29 -51.18 47.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.53 ' O ' HD12 ' A' ' 79' ' ' ILE . . . -47.45 -44.35 24.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -60.24 -53.79 53.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.34 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 41.0 t -50.45 -39.67 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.543 ' O ' ' CD2' ' A' ' 82' ' ' TRP . 75.8 mt -69.63 -26.73 64.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.53 HD12 ' O ' ' A' ' 75' ' ' ALA . 0.8 OUTLIER -81.86 -31.43 10.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.473 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.3 tttm -82.87 -66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -40.49 -42.01 1.55 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.702 ' CH2' HG23 ' A' ' 55' ' ' ILE . 41.6 m0 -69.19 -48.55 61.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.141 . . . . 0.0 107.999 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -40.31 -58.33 1.54 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 1.8 mtp85 -37.54 -54.85 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 110.355 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.604 HD12 ' HA ' ' A' ' 82' ' ' TRP . 20.2 mt -40.1 -56.38 1.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.2 mt -73.78 -59.62 2.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 86' ' ' LEU . 18.6 t0 39.83 59.32 1.92 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.356 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 90.0 p -122.02 151.88 58.98 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.996 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 129.78 12.68 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.52 1.8 . . . . 0.0 110.992 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -160.2 -177.8 6.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 33.8 p -90.48 139.0 31.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.415 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 5.5 t -100.6 141.5 33.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 110.416 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 66.49 154.38 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.35 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -108.13 -114.92 3.84 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.482 1.114 . . . . 0.0 110.993 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -179.24 163.41 1.28 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 0.762 . . . . 0.0 110.323 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.5 128.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 110.33 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -164.57 137.47 4.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 82.8 p -167.01 164.42 15.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 110.014 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -140.63 116.2 1.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.458 1.098 . . . . 0.0 111.047 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 161.87 37.89 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -173.12 164.17 4.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 109.996 -179.921 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 3.6 t 65.24 170.43 0.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 109.946 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.494 1.121 . . . . 0.0 110.973 179.979 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -87.96 -59.95 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 0.0 110.018 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 77.4 p -161.15 163.54 31.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.999 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 154.21 -147.69 17.27 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.525 1.141 . . . . 0.0 111.008 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 33.4 t -88.84 166.17 14.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 109.942 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 47.8 t -117.94 153.11 34.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 110.014 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -171.19 -140.54 3.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.119 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 48.6 mtp -146.11 116.09 7.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 0.741 . . . . 0.0 111.013 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -124.01 -170.23 13.26 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.442 1.089 . . . . 0.0 110.997 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 6.6 tp -105.9 -69.93 0.8 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 0.756 . . . . 0.0 109.319 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.706 ' HB2' HD22 ' A' ' 49' ' ' LEU . 43.3 tt0 -38.3 -68.36 0.16 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.737 ' HA ' HD12 ' A' ' 15' ' ' LEU . 6.2 pt-20 -37.43 -46.33 0.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.12 -52.38 28.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.323 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.592 HD22 ' CE ' ' A' ' 45' ' ' MET . 62.7 mt -41.4 -42.93 2.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.346 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.737 HD12 ' HA ' ' A' ' 12' ' ' GLU . 1.4 mt -57.83 -63.8 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.19 -41.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.425 ' HA ' HD22 ' A' ' 36' ' ' LEU . 7.2 mt -61.79 -59.6 4.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -47.16 -62.61 1.34 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -45.59 -44.02 12.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -61.23 -39.72 91.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.275 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 24' ' ' MET . 89.7 mt -74.17 -62.87 1.36 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.271 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 18' ' ' ALA . 3.0 mm-40 -40.95 -40.98 1.52 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.298 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 ttpt -56.69 -47.32 80.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.722 ' CB ' HG22 ' A' ' 30' ' ' THR . 34.2 mtt -57.16 -53.54 56.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 111.015 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 21.4 t -56.91 -48.19 81.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 13.2 m -55.74 -50.08 71.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.959 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 29.5 mmt180 -86.04 11.31 11.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.363 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 24' ' ' MET . 1.5 tmtt? 41.31 68.91 0.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.145 . . . . 0.0 109.288 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -173.5 96.17 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.747 HG21 HG13 ' A' ' 62' ' ' VAL . 61.3 p -109.67 98.63 7.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.423 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.39 -73.72 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -84.28 52.14 4.67 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.29 -38.25 17.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 0.736 . . . . 0.0 109.297 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.425 HD12 ' HA ' ' A' ' 34' ' ' LEU . 12.3 tp -49.36 -64.99 0.64 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -40.62 -50.27 3.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.449 ' HB2' HD21 ' A' ' 21' ' ' LEU . 34.4 mt -58.87 -51.56 69.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.12 . . . . 0.0 109.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.502 HD22 ' HA ' ' A' ' 75' ' ' ALA . 17.0 mt -57.08 -40.78 77.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.098 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.467 ' HG2' ' CD1' ' A' ' 74' ' ' LEU . 71.8 mttt -52.75 -65.05 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.4 mptt -43.53 -58.18 2.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.61 HD11 HD11 ' A' ' 55' ' ' ILE . 61.5 mt -42.82 -43.87 4.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . 0.431 ' N ' HD21 ' A' ' 78' ' ' LEU . 41.5 t30 -63.59 -51.22 66.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -88.49 47.58 1.52 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 109.977 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.3 m -139.3 143.83 38.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 108.288 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.0 70.96 6.68 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.599 ' CE ' HG21 ' A' ' 55' ' ' ILE . 52.0 tpp -70.49 150.93 45.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.617 ' OG ' HD12 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -137.27 172.17 13.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.155 . . . . 0.0 109.984 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.58 HD11 HD12 ' A' ' 86' ' ' LEU . 9.9 mm -69.18 -56.8 10.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.56 1.162 . . . . 0.0 109.351 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -50.25 -52.69 34.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.706 HD22 ' HB2' ' A' ' 11' ' ' GLU . 92.2 mt -61.79 -46.82 87.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.255 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.942 HD13 HD11 ' A' ' 86' ' ' LEU . 6.5 mt -42.33 -40.69 2.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 74.0 mt-30 -69.32 -65.65 0.68 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 64.3 p -46.54 -47.57 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 110.383 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.437 ' H ' ' HG1' ' A' ' 53' ' ' THR . 77.2 p -74.3 -33.86 63.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.447 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.469 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.5 mtt180 57.15 33.7 23.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.666 HG23 ' CH2' ' A' ' 82' ' ' TRP . 5.2 tp -73.33 -25.53 21.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.316 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.31 -38.37 68.31 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.54 1.15 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.469 HG12 ' O ' ' A' ' 54' ' ' ARG . 6.8 p -84.7 -29.69 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.84 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.01 -59.61 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.335 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.521 HG23 HG13 ' A' ' 55' ' ' ILE . 93.7 t -52.13 -63.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -46.91 -44.46 19.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -54.35 -27.88 41.72 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.473 1.108 . . . . 0.0 110.988 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.84 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -86.8 -51.46 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 0.755 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.435 ' HD2' ' CG ' ' A' ' 76' ' ' LYS . 64.9 ttt-85 -55.95 -17.4 6.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.0 -29.37 18.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 97.4 m-70 -113.07 18.43 18.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.559 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.551 ' N ' ' O ' ' A' ' 62' ' ' VAL . 10.4 t -119.93 123.56 43.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 0.0 108.312 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -96.9 -20.31 18.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.003 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -47.9 170.05 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 2.5 ptmt -111.36 -24.03 10.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 11.9 mp0 -92.68 -44.74 8.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.417 HG12 ' SG ' ' A' ' 66' ' ' CYS . 25.1 t -69.69 -24.85 27.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.499 HG12 ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.56 -40.24 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 109.256 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -50.98 -65.73 0.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.982 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.488 HD23 ' HA ' ' A' ' 74' ' ' LEU . 5.2 mt -49.13 -48.7 44.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 0.0 109.356 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.502 ' HA ' HD22 ' A' ' 37' ' ' LEU . . . -45.02 -44.87 10.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.265 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.499 ' HD2' HG12 ' A' ' 72' ' ' VAL . 2.8 mtpm? -67.92 -52.18 39.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.275 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.417 ' C ' ' O ' ' A' ' 76' ' ' LYS . 76.5 t -39.31 -46.07 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.431 HD21 ' N ' ' A' ' 41' ' ' ASN . 87.7 mt -61.11 -54.79 40.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.247 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.465 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.6 mp -53.75 -43.3 55.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.3 OUTLIER -55.06 -60.91 2.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 33.3 m-80 -59.89 -39.56 85.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.874 ' HA ' HD12 ' A' ' 85' ' ' LEU . 50.7 m0 -71.71 -9.22 57.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 107.989 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -73.55 -49.79 24.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.68 -15.43 62.79 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 0.0 110.273 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.874 HD12 ' HA ' ' A' ' 82' ' ' TRP . 24.2 mt -86.09 -60.17 2.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.942 HD11 HD13 ' A' ' 50' ' ' LEU . 6.9 mp -73.18 -56.32 5.26 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.444 ' N ' ' O ' ' A' ' 83' ' ' LYS . 0.4 OUTLIER 39.13 30.55 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 1.15 . . . . 0.0 109.292 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 86' ' ' LEU . 11.6 t -56.13 142.93 65.23 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.011 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 155.86 43.08 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.518 1.799 . . . . 0.0 111.043 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 8.1 mtp180 -63.56 147.67 50.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.354 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.5 t -109.49 151.99 26.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.397 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 19.5 m -103.01 138.42 39.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -135.78 132.06 36.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -111.96 108.2 2.23 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.553 1.158 . . . . 0.0 111.008 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -97.99 162.34 13.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.547 0.792 . . . . 0.0 110.283 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.4 155.65 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -166.75 136.43 3.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.315 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 3.2 t -57.63 150.71 18.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 110.003 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -166.41 98.36 0.15 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.491 1.119 . . . . 0.0 111.002 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 179.78 5.76 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.52 1.8 . . . . 0.0 110.99 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -163.12 172.98 14.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.985 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 58.93 154.95 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 110.052 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 O-C-N 124.451 1.094 . . . . 0.0 110.955 -179.946 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 43.4 t -176.08 131.93 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 0.761 . . . . 0.0 109.991 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -145.85 -57.96 0.31 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.503 1.127 . . . . 0.0 109.998 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.4 80.06 1.41 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.466 1.104 . . . . 0.0 110.987 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 45.3 p -144.33 139.17 28.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 0.777 . . . . 0.0 109.939 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -98.29 102.71 14.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.996 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 117.68 -147.15 18.75 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 0.0 110.981 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 3.0 tmm? -103.29 115.32 30.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 0.0 111.018 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.74 -156.91 32.39 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.411 HD11 ' HB3' ' A' ' 43' ' ' CYS . 3.6 tp -99.57 -52.33 3.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 0.753 . . . . 0.0 109.285 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.564 ' HG2' HD11 ' A' ' 15' ' ' LEU . 11.0 tt0 -47.93 -65.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 13.9 mt-10 -47.77 -32.76 6.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.437 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 1.5 tp10 -74.23 -42.09 60.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 110.318 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.562 HD22 ' CE ' ' A' ' 45' ' ' MET . 90.0 mt -65.14 -49.84 68.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.564 HD11 ' HG2' ' A' ' 11' ' ' GLU . 2.6 mt -56.53 -43.07 79.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -56.27 -43.02 78.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 0.0 110.282 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.798 HG22 HD11 ' A' ' 55' ' ' ILE . 4.0 mt -60.52 -66.95 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 1.078 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -42.76 -60.47 1.56 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -43.26 -37.01 2.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.9 OUTLIER -69.95 -52.88 20.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.516 ' HG ' HD13 ' A' ' 36' ' ' LEU . 9.6 mt -59.47 -57.13 14.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -40.38 -36.93 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 110.299 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.59 -56.36 5.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.596 ' HB3' HG22 ' A' ' 30' ' ' THR . 0.4 OUTLIER -48.3 -42.65 31.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 110.994 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 78.3 t -63.38 -60.39 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 23.3 t -43.63 -49.52 7.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.006 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.65 -29.25 66.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 72.62 74.89 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.423 ' O ' ' C ' ' A' ' 30' ' ' THR . 4.6 mmtt -154.43 -56.48 0.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.606 HG21 HG13 ' A' ' 62' ' ' VAL . 76.5 p 37.03 90.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.366 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.4 mt-10 -111.24 -36.29 5.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.304 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -107.25 45.0 1.36 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.513 1.133 . . . . 0.0 111.021 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . 0.534 ' HB3' HG13 ' A' ' 71' ' ' VAL . . . -75.1 -48.96 21.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.689 HD22 ' HE2' ' A' ' 38' ' ' LYS . 3.5 mt -40.49 -71.21 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.455 ' C ' ' O ' ' A' ' 34' ' ' LEU . 2.3 t0 -35.82 -49.13 0.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.516 HD13 ' HG ' ' A' ' 21' ' ' LEU . 61.5 mt -63.04 -54.92 30.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.414 1.072 . . . . 0.0 109.258 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.44 ' CD1' ' O ' ' A' ' 71' ' ' VAL . 24.5 mt -54.27 -53.39 54.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.137 . . . . 0.0 109.28 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.689 ' HE2' HD22 ' A' ' 34' ' ' LEU . 4.4 mttm -45.31 -55.26 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -51.32 -53.5 35.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.501 HD11 HD11 ' A' ' 55' ' ' ILE . 78.4 mt -53.04 -47.9 68.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 10.6 t30 -62.25 -25.13 67.66 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 109.289 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.54 41.35 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.038 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.411 ' HB3' HD11 ' A' ' 10' ' ' LEU . 1.3 m -137.75 137.99 38.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 108.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -72.19 75.08 0.97 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.463 1.102 . . . . 0.0 110.333 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.562 ' CE ' HD22 ' A' ' 14' ' ' LEU . 60.6 tpp -72.75 154.35 40.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.427 ' N ' ' HG3' ' A' ' 45' ' ' MET . 3.3 m -140.97 160.93 39.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.011 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 46.7 mt -56.84 -60.95 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -49.9 -54.25 20.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.51 HD21 ' OE1' ' A' ' 11' ' ' GLU . 34.5 mt -56.7 -49.83 73.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.614 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.3 OUTLIER -40.97 -43.31 2.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 23.8 mt-30 -68.65 -65.65 0.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.256 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 52' ' ' THR . 61.8 p -45.47 -42.54 10.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.389 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 67.4 p -78.67 -32.1 46.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.409 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.546 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 55.65 30.51 15.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.161 . . . . 0.0 110.312 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 1.078 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.6 tp -71.65 -23.63 22.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.88 -43.61 81.65 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.546 HG12 ' O ' ' A' ' 54' ' ' ARG . 3.0 p -74.38 -35.38 39.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.494 0.761 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.849 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -58.33 -60.74 3.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.712 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.6 t -47.46 -64.38 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -48.19 -46.94 35.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -51.19 -30.52 24.53 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.849 HG23 ' O ' ' A' ' 58' ' ' ALA . 1.9 t -85.8 -52.84 11.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 0.785 . . . . 0.0 109.321 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 65.5 ttt-85 -53.72 -19.26 3.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.65 -24.11 21.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -117.39 18.1 14.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.568 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.544 ' N ' ' O ' ' A' ' 62' ' ' VAL . 6.4 t -120.85 122.83 41.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 108.314 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -103.35 -1.24 28.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.004 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -60.61 -176.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.1 . . . . 0.0 109.263 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.74 -56.87 2.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -71.19 -49.74 40.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 110.337 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.534 HG13 ' HB3' ' A' ' 33' ' ' ALA . 14.1 t -59.29 -27.04 35.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.421 ' CG1' ' HE3' ' A' ' 76' ' ' LYS . 2.9 t -88.91 -40.88 13.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -51.55 -52.23 48.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.996 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.478 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.4 tp -59.64 -57.4 13.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.702 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -41.81 -38.0 1.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.333 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.421 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 27.2 mttm -68.22 -56.72 7.7 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 26.3 t -49.0 -42.69 14.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.7 mt -57.98 -39.28 77.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.702 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.5 mp -68.35 -46.35 80.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 83' ' ' LYS . 1.0 OUTLIER -65.5 -66.84 0.49 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.3 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -40.42 -35.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 109.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.856 ' HA ' HD12 ' A' ' 85' ' ' LEU . 45.1 m0 -77.82 -50.11 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.956 -1.127 . . . . 0.0 107.956 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.5 OUTLIER -41.9 -55.94 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 63.4 mtt-85 -41.45 -50.23 3.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 110.304 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.856 HD12 ' HA ' ' A' ' 82' ' ' TRP . 11.4 mt -47.92 -59.05 3.63 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 1.1 mt -62.44 -56.27 19.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 12.2 t70 -41.05 -59.06 1.57 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -39.89 141.57 0.76 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.963 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 81.67 2.17 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.459 1.768 . . . . 0.0 111.005 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -154.29 110.75 3.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 110.286 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 26.1 p -125.9 144.27 50.74 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.418 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 9.3 t -120.92 144.89 48.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.429 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.64 161.39 39.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.319 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -114.74 -75.56 0.64 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -64.4 137.97 58.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.767 . . . . 0.0 110.245 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.78 138.24 57.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.348 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -139.35 83.31 1.93 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.321 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.87 171.39 5.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 110.028 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -164.06 156.27 28.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.528 1.142 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 149.65 37.16 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.479 1.778 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -158.5 126.87 5.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.012 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -111.77 16.02 20.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 110.024 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 110.945 -179.99 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.5 m -134.92 118.93 17.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 0.0 110.007 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.42 137.76 57.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 110.003 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 158.32 116.88 0.49 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.46 1.1 . . . . 0.0 110.963 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.4 p -177.14 165.44 2.31 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 0.77 . . . . 0.0 110.017 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.5 m -110.95 156.93 20.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 75.25 75.34 0.83 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.51 1.131 . . . . 0.0 110.941 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.9 137.77 57.4 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 0.77 . . . . 0.0 111.027 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 150.2 79.76 0.03 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.511 1.132 . . . . 0.0 111.006 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.719 ' CD2' HD13 ' A' ' 49' ' ' LEU . 0.4 OUTLIER -105.55 -69.09 0.83 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 0.769 . . . . 0.0 109.324 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.614 ' OE1' HD23 ' A' ' 49' ' ' LEU . 29.8 tt0 -38.48 -61.16 0.72 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.264 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.762 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -46.4 -57.41 4.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.8 -47.46 80.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.422 ' CD2' ' CD2' ' A' ' 40' ' ' LEU . 53.8 mt -50.81 -49.54 58.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.762 HD12 ' HA ' ' A' ' 12' ' ' GLU . 2.8 mt -52.2 -63.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LEU . 7.1 mtp180 -38.15 -48.36 1.24 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.294 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . . . . . . . . . 9.5 mt -61.54 -55.76 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -51.3 -48.17 62.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.343 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.99 -39.6 90.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 mtpp -67.56 -43.57 80.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.46 ' O ' HG23 ' A' ' 25' ' ' VAL . 94.4 mt -66.51 -64.02 0.95 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -40.58 -46.11 2.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.298 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -54.04 -65.55 0.55 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.436 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -39.53 -56.95 1.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 0.0 110.951 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.46 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.7 t -45.2 -52.33 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 17.6 t -47.64 -55.81 8.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 110.002 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.84 -23.89 65.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.256 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.6 OUTLIER 67.78 68.91 0.35 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.309 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.79 -52.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 36.4 p 38.41 84.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.343 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.49 -49.65 3.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.322 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -98.9 41.68 2.17 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.492 1.12 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -75.93 -43.67 43.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 0.751 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.688 HD22 ' HE3' ' A' ' 38' ' ' LYS . 1.3 mt -43.09 -71.51 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.43 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.0 t70 -36.92 -47.4 0.7 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.431 ' HB2' HD21 ' A' ' 21' ' ' LEU . 51.5 mt -63.23 -51.94 64.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' A' ' 34' ' ' LEU . 12.5 mt -56.8 -51.04 70.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.688 ' HE3' HD22 ' A' ' 34' ' ' LEU . 15.8 mttt -45.59 -55.0 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.81 -41.39 57.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 109.321 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.485 HD11 HD11 ' A' ' 55' ' ' ILE . 87.3 mt -68.62 -46.23 69.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . 0.43 ' N ' HD21 ' A' ' 78' ' ' LEU . 20.8 t30 -53.07 -21.07 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -123.87 44.37 2.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.155 . . . . 0.0 110.049 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 13.0 p -122.12 150.52 42.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 108.316 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -84.08 49.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.753 ' HE1' HG21 ' A' ' 55' ' ' ILE . 38.4 tpp -48.9 157.73 0.38 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.889 ' HB2' HD12 ' A' ' 49' ' ' LEU . 8.9 m -151.77 163.91 38.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 10.9 mt -59.89 -55.87 21.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.449 ' O ' HG23 ' A' ' 52' ' ' THR . 0.2 OUTLIER -52.57 -53.85 40.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.31 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.889 HD12 ' HB2' ' A' ' 46' ' ' SER . 6.5 mt -60.42 -49.06 79.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.309 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.471 HD21 ' CD2' ' A' ' 82' ' ' TRP . 1.0 OUTLIER -42.41 -29.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -83.51 -59.06 2.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.449 HG23 ' O ' ' A' ' 48' ' ' GLN . 46.0 p -53.53 -49.97 66.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.406 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 72.8 p -73.37 -34.07 65.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.13 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.593 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.6 OUTLIER 58.24 35.0 24.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.345 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.753 HG21 ' HE1' ' A' ' 45' ' ' MET . 5.4 tp -72.04 -27.21 26.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.122 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -51.02 -41.44 45.67 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.504 1.128 . . . . 0.0 111.014 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.593 HG12 ' O ' ' A' ' 54' ' ' ARG . 8.6 p -80.93 -31.28 12.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.767 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -59.57 -53.68 55.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.657 HG21 ' CH2' ' A' ' 82' ' ' TRP . 58.9 t -57.03 -64.43 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.1 t-20 -43.27 -51.89 6.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . 0.515 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -44.04 -37.96 4.52 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.499 1.125 . . . . 0.0 110.961 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.767 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -80.68 -54.63 10.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 0.77 . . . . 0.0 109.34 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.426 ' NH2' ' HE2' ' A' ' 76' ' ' LYS . 68.6 ttt180 -49.35 -21.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.7 tttt -95.61 -40.8 9.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.358 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.515 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 12.3 m-70 -88.32 17.18 5.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.598 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.46 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.0 OUTLIER -150.01 140.13 22.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 108.333 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ASP . 3.5 m -119.61 12.93 12.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.992 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . 0.402 ' O ' ' O ' ' A' ' 67' ' ' SER . 8.8 m-20 -54.68 -169.9 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.408 ' O ' ' CB ' ' A' ' 73' ' ' SER . 0.2 OUTLIER -117.58 -56.08 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.3 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -74.36 -46.44 40.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.262 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.661 HG22 ' HG ' ' A' ' 34' ' ' LEU . 53.8 t -68.18 -26.67 34.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.405 ' CG1' ' HD2' ' A' ' 76' ' ' LYS . 2.4 t -86.91 -46.49 16.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 69' ' ' LYS . 30.0 t -48.61 -63.02 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 0.0 109.952 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.48 ' CD2' ' HG3' ' A' ' 38' ' ' LYS . 1.1 tp -49.29 -51.45 33.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.28 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.657 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -51.66 -39.61 58.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.306 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.426 ' HE2' ' NH2' ' A' ' 63' ' ' ARG . 6.1 mtpm? -67.09 -52.98 35.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 22.8 t -52.22 -43.43 39.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.318 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.546 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 54.2 mt -55.71 -34.98 65.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.657 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.5 mp -72.84 -50.75 30.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.0 tttp -59.63 -62.7 1.68 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.0 m-20 -44.44 -49.64 9.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.799 ' HA ' HD12 ' A' ' 85' ' ' LEU . 49.4 m0 -63.68 -37.66 88.19 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -48.35 -58.74 4.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 83' ' ' LYS . 9.7 mtp180 -37.79 -55.17 1.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.799 HD12 ' HA ' ' A' ' 82' ' ' TRP . 11.6 mt -40.15 -53.87 2.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.404 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.2 mt -75.9 -59.61 2.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 86' ' ' LEU . 13.3 t0 39.89 58.36 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 109.29 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 53.8 p -44.98 157.21 0.34 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 70.49 5.25 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 0.0 111.021 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -103.97 168.8 8.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 5.7 t -162.55 126.42 3.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.403 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 8.9 t -171.93 122.91 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 110.399 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 66.29 142.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -78.72 -165.71 29.0 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.489 1.118 . . . . 0.0 110.984 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -96.36 140.64 30.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.309 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.74 154.08 0.57 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.533 1.145 . . . . 0.0 110.312 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 76.37 139.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.37 123.59 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 109.977 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -46.46 147.12 2.95 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 178.23 7.54 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.517 1.799 . . . . 0.0 110.995 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 3.6 m -167.71 162.95 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.003 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 2.4 m 64.53 131.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.999 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 -179.998 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 N-CA-C 111.03 -0.828 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 84.6 p -48.4 157.54 0.33 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 0.749 . . . . 0.0 109.978 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -43.51 -57.62 3.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.117 . . . . 0.0 109.994 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -127.1 109.17 1.05 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t -114.92 127.51 55.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 0.756 . . . . 0.0 110.019 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.0 t 54.69 92.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.01 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 48.63 -131.32 21.94 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 62.99 93.6 0.05 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.523 0.778 . . . . 0.0 111.019 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -104.6 -166.9 24.48 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.525 1.141 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.828 HD11 ' HB3' ' A' ' 43' ' ' CYS . 9.7 tp -56.26 -68.34 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 0.0 109.277 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.827 ' OE2' HD23 ' A' ' 49' ' ' LEU . 1.9 tt0 -39.4 -64.34 0.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.09 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -45.83 -35.44 4.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.345 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.1 tt0 -76.63 -45.76 28.7 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 110.276 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.481 ' CD2' HD23 ' A' ' 40' ' ' LEU . 58.0 mt -57.21 -50.41 72.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.077 . . . . 0.0 109.31 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.607 HD11 ' HG2' ' A' ' 11' ' ' GLU . 1.2 mt -57.55 -39.58 76.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.58 -37.39 81.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.407 ' O ' ' N ' ' A' ' 20' ' ' LYS . 8.9 mt -67.69 -57.12 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.247 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.476 ' HB2' HD13 ' A' ' 55' ' ' ILE . . . -47.78 -46.69 30.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.64 -30.35 70.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.8 OUTLIER -77.14 -22.76 52.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.479 HD21 ' HB2' ' A' ' 36' ' ' LEU . 98.2 mt -92.82 -62.17 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.412 ' C ' ' O ' ' A' ' 21' ' ' LEU . 6.1 mm-40 -37.35 -45.42 0.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.299 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.43 ' CG ' ' N ' ' A' ' 24' ' ' MET . 0.4 OUTLIER -54.48 -54.75 36.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.444 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -48.26 -50.66 28.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.445 1.091 . . . . 0.0 110.983 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 16.8 t -55.59 -46.17 79.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.495 1.122 . . . . 0.0 109.279 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.58 78.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.993 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 76.6 mtt-85 -77.16 0.53 21.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.308 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 40.54 65.6 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.113 . . . . 0.0 109.324 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.9 -56.71 1.19 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 61.7 p 40.69 60.95 1.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.412 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -111.53 42.16 1.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.354 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 150.96 59.33 0.01 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.493 1.121 . . . . 0.0 111.023 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -102.41 -15.27 16.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 0.752 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.72 HD12 HD12 ' A' ' 74' ' ' LEU . 22.8 tp -56.73 -64.79 0.76 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -41.0 -48.16 3.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.479 ' HB2' HD21 ' A' ' 21' ' ' LEU . 33.6 mt -61.41 -51.03 70.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.6 mt -57.82 -37.08 73.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.756 ' HG2' HD11 ' A' ' 74' ' ' LEU . 13.6 mttt -57.0 -65.4 0.62 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -41.23 -54.31 2.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.481 HD23 ' CD2' ' A' ' 14' ' ' LEU . 26.3 mt -41.26 -59.02 1.65 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 47.4 t-20 -47.43 -59.18 3.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.55 -62.69 1.49 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.962 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.828 ' HB3' HD11 ' A' ' 10' ' ' LEU . 97.9 m -43.24 133.93 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -72.44 81.8 1.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.271 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.537 ' HE1' HG21 ' A' ' 55' ' ' ILE . 30.8 tpp -71.92 147.09 47.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.496 ' HA ' ' CD2' ' A' ' 85' ' ' LEU . 0.8 OUTLIER -137.92 -177.68 4.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.025 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.589 HD11 ' C ' ' A' ' 85' ' ' LEU . 5.2 mm -67.05 -60.53 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.414 ' O ' ' OG1' ' A' ' 52' ' ' THR . 0.1 OUTLIER -47.02 -44.49 20.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.827 HD23 ' OE2' ' A' ' 11' ' ' GLU . 46.0 mt -67.32 -37.79 83.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.872 HD13 HD11 ' A' ' 86' ' ' LEU . 13.8 mt -58.23 -20.81 44.72 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.308 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -95.25 -66.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.414 ' OG1' ' O ' ' A' ' 48' ' ' GLN . 0.5 OUTLIER -42.19 -58.02 2.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 110.356 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.6 p -74.04 -25.06 59.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.416 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.565 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 51.3 30.85 6.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.565 HD12 ' HB3' ' A' ' 58' ' ' ALA . 7.6 tp -67.53 -15.02 19.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.36 -29.52 71.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.488 1.118 . . . . 0.0 111.019 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.565 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.1 p -93.99 -21.87 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.519 0.776 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.579 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -68.9 -50.52 48.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.638 HG21 ' CH2' ' A' ' 82' ' ' TRP . 75.7 t -57.37 -61.8 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.6 t-20 -43.96 -49.19 8.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.253 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -47.3 -38.69 12.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 110.98 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.579 HG23 ' O ' ' A' ' 58' ' ' ALA . 12.0 t -78.76 -47.58 23.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.533 0.784 . . . . 0.0 109.311 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.42 ' O ' ' SG ' ' A' ' 66' ' ' CYS . 54.7 ttt-85 -53.78 -14.96 1.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.436 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 2.7 tttm -99.43 -49.95 4.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.436 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 56.2 m-70 -89.96 19.04 5.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.609 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.623 ' SG ' HG22 ' A' ' 72' ' ' VAL . 13.3 p -74.53 -173.87 1.9 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 108.334 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.29 38.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.991 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -140.25 -153.13 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.22 -49.84 1.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.63 -32.68 53.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.486 HG22 ' HB2' ' A' ' 34' ' ' LEU . 3.3 t -73.74 -23.29 19.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.623 HG22 ' SG ' ' A' ' 66' ' ' CYS . 4.8 t -90.53 -47.26 14.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.127 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 6.9 t -47.78 -47.76 30.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 110.07 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.756 HD11 ' HG2' ' A' ' 38' ' ' LYS . 2.5 mt -61.75 -57.43 11.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.728 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -49.14 -36.67 19.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 65.2 mttt -68.44 -56.77 7.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 28.0 t -50.04 -46.6 23.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.561 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 76.7 mt -54.46 -37.41 65.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.728 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.3 mp -69.75 -46.45 74.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 11.7 tttm -62.06 -65.71 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 57.6 m-20 -43.84 -49.85 8.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.638 ' CH2' HG21 ' A' ' 59' ' ' VAL . 52.7 m0 -63.86 -38.71 92.1 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 7.0 tttm -37.88 -57.08 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 85' ' ' LEU . 30.2 mtt180 -49.69 -58.31 5.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.589 ' C ' HD11 ' A' ' 47' ' ' ILE . 7.1 mp -40.01 -59.66 1.18 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.872 HD11 HD13 ' A' ' 50' ' ' LEU . 5.9 mp -63.44 -60.2 3.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 87' ' ' ASP . 9.3 t0 40.53 59.24 2.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 2.0 t -125.53 139.03 33.01 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.034 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 165.14 31.92 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 110.973 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 27.8 ttm180 -177.84 -50.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.335 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.2 t -39.48 149.21 0.05 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.529 1.143 . . . . 0.0 110.402 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 98.3 m -157.5 107.16 2.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 110.396 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -176.8 140.36 0.33 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -131.29 154.28 20.77 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.471 1.107 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 44.3 tt0 -122.8 -58.15 1.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 0.763 . . . . 0.0 110.297 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 6.9 ttm-85 -136.67 158.43 44.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.118 . . . . 0.0 110.358 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -108.73 162.81 13.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.5 t -103.63 145.26 30.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.998 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -121.29 145.01 16.97 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.012 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 176.72 9.55 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.504 1.792 . . . . 0.0 110.975 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -156.76 128.87 7.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.974 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 1.8 t -104.77 106.83 17.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 110.041 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.544 1.152 . . . . 0.0 111.026 -179.98 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 m 61.47 105.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 0.783 . . . . 0.0 109.991 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -137.75 -60.59 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.961 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.87 89.9 1.63 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.509 1.13 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 11.8 p -67.49 -57.37 6.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 0.743 . . . . 0.0 109.992 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.2 m -175.96 108.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 109.973 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -151.07 163.29 29.73 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.426 1.079 . . . . 0.0 110.988 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 8.5 tpt -121.71 104.13 9.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 0.0 111.035 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -166.45 -176.46 37.61 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.523 1.139 . . . . 0.0 110.984 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.589 ' CD2' HD11 ' A' ' 14' ' ' LEU . 3.0 tp -85.9 -60.31 2.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 0.76 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.2 tt0 -40.95 -59.22 1.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.32 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.622 ' HA ' HD12 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -51.39 -44.08 62.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.305 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 13' ' ' GLU . 1.5 tp10 -65.32 -47.81 75.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.589 HD11 ' CD2' ' A' ' 10' ' ' LEU . 31.0 mt -56.06 -37.5 69.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.622 HD12 ' HA ' ' A' ' 12' ' ' GLU . 5.5 mt -58.33 -65.5 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.27 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.9 mtp85 -39.46 -44.29 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.354 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.584 HG22 HD11 ' A' ' 55' ' ' ILE . 6.6 mt -58.26 -62.41 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.648 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.1 -59.18 3.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.69 -42.47 16.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.526 ' HE2' HD11 ' A' ' 36' ' ' LEU . 5.0 mtpt -63.24 -38.63 91.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.484 ' CD2' HD13 ' A' ' 36' ' ' LEU . 75.5 mt -75.01 -65.72 0.84 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.434 ' C ' ' O ' ' A' ' 21' ' ' LEU . 7.2 mm-40 -36.22 -32.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.334 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 21' ' ' LEU . 20.5 ttpt -72.73 -65.84 0.74 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.928 ' HG3' HG22 ' A' ' 30' ' ' THR . 0.7 OUTLIER -49.86 -41.93 46.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.626 ' CG2' HG22 ' A' ' 62' ' ' VAL . 61.2 t -61.63 -56.41 17.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.339 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 59.5 m -59.46 -49.01 79.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.969 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 58.1 mtp180 -63.58 -28.57 70.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.401 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.1 OUTLIER 68.56 71.83 0.29 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -148.86 -53.43 0.17 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.928 HG22 ' HG3' ' A' ' 24' ' ' MET . 73.3 p 43.3 93.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -119.8 1.04 10.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -162.0 55.5 0.31 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . 0.408 ' HB2' ' SD ' ' A' ' 24' ' ' MET . . . -86.7 -44.56 11.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.556 ' HA ' HD12 ' A' ' 37' ' ' LEU . 10.4 tp -43.65 -66.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -41.27 -50.19 3.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 -179.929 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.526 HD11 ' HE2' ' A' ' 20' ' ' LYS . 22.1 mt -59.18 -47.48 85.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.556 HD12 ' HA ' ' A' ' 34' ' ' LEU . 5.9 mt -60.78 -41.59 95.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.265 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 21.1 mttt -51.46 -67.62 0.24 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -42.23 -56.05 3.07 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.527 HD11 HD11 ' A' ' 55' ' ' ILE . 70.8 mt -49.06 -49.3 42.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 21.1 t-20 -61.17 -27.34 68.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -110.21 39.15 2.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.953 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.48 ' HB3' HD11 ' A' ' 10' ' ' LEU . 4.5 m -134.76 140.67 46.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 108.259 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -76.13 75.48 2.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.568 ' CE ' HG21 ' A' ' 55' ' ' ILE . 38.0 tpp -68.11 153.15 44.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 1.095 . . . . 0.0 111.002 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.716 ' HB2' HD12 ' A' ' 49' ' ' LEU . 30.2 m -137.81 164.17 29.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.424 ' CG1' ' HB3' ' A' ' 85' ' ' LEU . 26.2 mt -64.79 -53.79 37.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.528 ' O ' HG23 ' A' ' 52' ' ' THR . 14.0 tt0 -50.76 -50.41 55.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.716 HD12 ' HB2' ' A' ' 46' ' ' SER . 11.6 mt -61.97 -47.84 83.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.479 HD21 ' CD2' ' A' ' 82' ' ' TRP . 2.3 mt -43.81 -27.38 0.33 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.421 ' N ' ' C ' ' A' ' 49' ' ' LEU . 33.1 mt-30 -85.92 -54.15 4.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.315 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.528 HG23 ' O ' ' A' ' 48' ' ' GLN . 34.3 p -60.38 -58.03 10.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 110.384 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 61.1 p -65.77 -29.66 70.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.438 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.528 ' O ' HG12 ' A' ' 57' ' ' VAL . 2.3 mtt180 55.41 32.17 18.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.302 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.692 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -70.11 -16.65 20.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.116 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -59.69 -40.53 96.64 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.522 1.139 . . . . 0.0 111.011 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.528 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.4 p -78.91 -37.72 20.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 0.77 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.655 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -53.46 -60.77 2.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.675 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -50.35 -69.22 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.28 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 15.2 t-20 -43.98 -42.37 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.257 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . 0.456 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -51.57 -36.66 39.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.513 1.133 . . . . 0.0 111.048 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.655 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.7 t -80.79 -54.08 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.46 0.741 . . . . 0.0 109.303 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.451 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 66.1 ttt180 -50.47 -20.68 1.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.102 . . . . 0.0 110.338 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 3.5 tttt -97.72 -40.81 8.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.456 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 14.1 m-70 -87.76 16.96 5.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.587 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.1 OUTLIER -153.17 133.79 13.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 108.336 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ASP . 0.4 OUTLIER -112.88 16.81 19.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.99 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . 0.402 ' O ' ' O ' ' A' ' 67' ' ' SER . 10.7 m-20 -56.24 -166.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' SER . 10.6 mttm -123.06 -59.26 1.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.315 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -69.35 -41.98 75.88 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.312 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 45.5 t -74.8 -30.07 23.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -83.54 -26.28 7.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.4 OUTLIER -64.95 -60.15 3.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.984 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.421 HD12 ' HA ' ' A' ' 74' ' ' LEU . 1.7 tp -53.24 -56.45 16.38 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.642 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -43.89 -41.36 5.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.451 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 25.0 mttt -66.83 -52.67 41.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.452 1.095 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 54.9 t -52.46 -39.94 30.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.504 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 64.2 mt -61.86 -28.91 69.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.642 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -80.62 -31.57 12.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.494 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.8 OUTLIER -75.28 -61.12 2.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.258 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -49.22 -46.0 45.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.692 ' CH2' HG23 ' A' ' 55' ' ' ILE . 49.1 m0 -65.35 -29.0 69.68 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -52.83 -60.82 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.337 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -39.04 -54.7 1.68 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 110.291 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.639 HD12 ' HA ' ' A' ' 82' ' ' TRP . 32.5 mt -40.89 -58.83 1.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 3.7 mt -69.21 -59.17 3.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 27.2 t70 -62.65 92.33 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 61.1 p -137.3 149.74 66.7 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.996 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 127.02 10.32 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.535 1.808 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . 0.428 ' O ' HG22 ' A' ' 91' ' ' THR . 0.0 OUTLIER -113.3 137.79 50.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 110.29 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.641 HG23 ' N ' ' A' ' 92' ' ' THR . 0.5 OUTLIER 58.23 -176.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 0.0 110.339 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . 0.641 ' N ' HG23 ' A' ' 91' ' ' THR . 6.5 m -131.65 131.96 43.6 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 0.0 110.415 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.2 162.59 13.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.336 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -160.3 161.87 32.86 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.569 1.168 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 10.4 pm0 -101.9 166.67 10.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 0.765 . . . . 0.0 110.278 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 33.9 ttt180 179.53 142.87 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 0.0 110.3 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 68.13 107.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 6.0 m -162.96 169.75 19.16 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.492 1.12 . . . . 0.0 110.038 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -67.85 -175.09 8.46 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 168.59 24.5 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.471 1.774 . . . . 0.0 111.015 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -100.97 -59.16 1.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.041 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -167.79 -58.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.026 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.443 1.089 . . . . 0.0 111.022 180.0 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.7 t -124.73 142.16 51.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.767 . . . . 0.0 110.006 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.62 128.74 34.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.43 1.081 . . . . 0.0 110.019 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 52.76 91.11 0.01 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.508 1.13 . . . . 0.0 110.993 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 9.0 m 52.02 -177.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 0.748 . . . . 0.0 110.027 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -105.95 -68.6 0.86 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.011 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -123.96 -99.34 1.34 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.478 1.111 . . . . 0.0 110.994 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 8.2 ttm -65.51 -59.78 3.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 0.76 . . . . 0.0 111.022 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 150.17 89.57 0.08 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.515 1.134 . . . . 0.0 110.952 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.967 HD12 ' OE2' ' A' ' 13' ' ' GLU . 1.4 tp -134.72 -58.25 0.82 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 0.763 . . . . 0.0 109.261 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.841 ' O ' HD12 ' A' ' 15' ' ' LEU . 9.2 tt0 -38.73 -30.98 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 110.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 10' ' ' LEU . 1.0 OUTLIER -76.98 -65.91 0.89 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.293 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.967 ' OE2' HD12 ' A' ' 10' ' ' LEU . 6.0 pt-20 -44.59 -39.26 4.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 110.278 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 39.9 mt -60.89 -54.79 40.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.841 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.9 mt -57.5 -45.57 84.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.53 -38.31 66.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.344 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.65 HG22 HD11 ' A' ' 55' ' ' ILE . 5.6 mt -66.65 -59.11 4.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.959 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -47.91 -47.1 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.64 -27.57 68.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 17' ' ' ILE . 4.2 mtpt -80.87 -20.17 42.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.47 HD21 ' HB2' ' A' ' 36' ' ' LEU . 33.1 mt -92.4 -57.43 2.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 21' ' ' LEU . 2.1 mm-40 -38.94 -51.1 1.78 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 110.252 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.435 ' HG3' ' N ' ' A' ' 24' ' ' MET . 11.4 pttt -49.62 -50.37 43.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.435 ' N ' ' HG3' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -53.68 -51.84 61.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.552 1.158 . . . . 0.0 110.989 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.681 HG13 ' CD2' ' A' ' 65' ' ' HIS . 93.0 t -63.96 -51.4 69.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.1 m -55.05 -43.52 73.89 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.004 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 4.8 mtp-105 -82.27 -0.47 45.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 49.37 72.75 0.28 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.61 -69.86 0.34 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 48.4 p 46.58 89.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.39 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.08 -42.63 2.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.287 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -115.9 57.98 0.48 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.472 1.107 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -91.16 -31.61 16.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 0.748 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.677 HD22 ' HE3' ' A' ' 38' ' ' LYS . 1.5 mt -42.87 -71.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.437 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.2 m-20 -37.43 -51.62 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.47 ' HB2' HD21 ' A' ' 21' ' ' LEU . 29.8 mt -58.26 -49.92 75.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 34' ' ' LEU . 8.4 mt -59.57 -52.45 65.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.677 ' HE3' HD22 ' A' ' 34' ' ' LEU . 13.7 mttt -45.27 -47.08 12.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.8 mmtt -58.91 -43.96 91.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.546 HD13 HG12 ' A' ' 55' ' ' ILE . 80.4 mt -63.08 -21.54 66.25 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 109.258 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -90.49 -1.57 57.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.314 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -129.67 29.15 5.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 110.0 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.616 ' HB3' HD11 ' A' ' 10' ' ' LEU . 67.9 m -127.62 135.45 50.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 108.301 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.418 ' O ' ' CG ' ' A' ' 44' ' ' GLN . 2.7 pm0 -71.45 75.99 0.77 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.158 . . . . 0.0 110.319 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.693 ' HE1' HG21 ' A' ' 55' ' ' ILE . 53.9 tpp -65.02 151.78 45.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 110.987 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -141.14 165.06 28.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.055 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.466 HG13 ' CD1' ' A' ' 85' ' ' LEU . 29.6 mt -62.46 -52.94 53.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.553 ' O ' HG23 ' A' ' 52' ' ' THR . 2.5 tp60 -52.67 -50.57 63.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.403 ' HA ' ' OG1' ' A' ' 52' ' ' THR . 66.0 mt -64.25 -46.75 82.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.768 ' CD1' HD21 ' A' ' 85' ' ' LEU . 0.8 OUTLIER -44.5 -28.62 0.6 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 73.1 mt-30 -84.47 -56.52 3.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.553 HG23 ' O ' ' A' ' 48' ' ' GLN . 43.3 p -56.64 -58.2 9.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 110.395 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.437 ' HA ' ' CD2' ' A' ' 15' ' ' LEU . 77.3 p -65.13 -29.56 70.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 110.407 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.7 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 47.43 33.72 2.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.959 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.7 tp -68.01 -18.09 23.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.01 -44.53 94.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.039 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.7 HG12 ' O ' ' A' ' 54' ' ' ARG . 3.2 p -71.08 -33.29 50.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.876 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.81 -67.27 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.703 HG21 ' CH2' ' A' ' 82' ' ' TRP . 98.3 t -43.3 -62.4 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -52.52 -45.78 66.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -53.43 -30.87 42.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.122 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.876 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.0 t -84.75 -52.21 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.746 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 52.5 ttt-85 -51.41 -20.62 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.256 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.32 -60.74 2.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.264 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.681 ' CD2' HG13 ' A' ' 25' ' ' VAL . 97.7 m-70 -74.13 -44.95 51.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 109.582 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.591 ' N ' ' O ' ' A' ' 62' ' ' VAL . 4.6 t -48.42 123.95 7.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 108.321 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 3.2 m -106.0 -12.51 15.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.998 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -54.44 -172.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -118.9 -53.43 2.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 4.1 mp0 -67.19 -50.14 62.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.257 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.585 HG22 ' HG ' ' A' ' 34' ' ' LEU . 39.7 t -59.79 -34.0 54.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.439 1.087 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.78 -33.75 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 23.7 t -51.92 -63.24 1.2 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.972 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.482 ' CD1' ' HG3' ' A' ' 38' ' ' LYS . 4.9 mt -55.66 -51.27 67.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.672 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -45.9 -38.64 7.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 9.6 mttt -67.91 -56.08 10.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.095 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 35.8 t -50.47 -47.64 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 73.8 mt -50.66 -39.03 49.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.672 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -68.19 -55.55 15.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 4.9 tttm -57.42 -62.9 1.44 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 109.284 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . 0.413 ' C ' ' O ' ' A' ' 80' ' ' LYS . 13.8 m-20 -39.16 -49.17 1.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.15 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.703 ' CH2' HG21 ' A' ' 59' ' ' VAL . 47.8 m0 -67.31 -46.46 73.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 108.004 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -49.68 -26.21 3.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 -88.42 -27.74 21.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.84 ' C ' HD12 ' A' ' 85' ' ' LEU . 0.2 OUTLIER -81.7 -42.46 19.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.539 ' HG ' HD13 ' A' ' 50' ' ' LEU . 10.6 mt -62.31 -55.13 31.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -64.7 84.49 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.405 ' HA ' ' HD3' ' A' ' 89' ' ' PRO . 78.6 p -55.08 140.84 61.62 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.148 . . . . 0.0 109.997 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 88' ' ' SER . 18.1 Cg_endo -75.04 -58.48 0.05 OUTLIER 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.485 1.782 . . . . 0.0 111.034 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.76 151.73 46.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.34 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 8.9 t -171.97 143.57 1.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 110.386 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 11.5 t -63.57 156.76 25.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.378 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.77 139.64 1.17 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -92.92 -60.17 1.21 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.535 1.147 . . . . 0.0 110.967 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -44.4 150.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 0.766 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 4.5 mmt85 -141.5 -51.12 0.42 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 110.259 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.48 149.58 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 110.293 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 93.8 p -149.17 168.18 23.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.973 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -123.33 86.02 0.38 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.13 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 149.57 36.73 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.508 1.794 . . . . 0.0 111.018 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 77.3 p -141.26 108.38 5.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.991 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 5.4 t -65.03 107.96 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 110.046 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.479 1.112 . . . . 0.0 110.994 -179.963 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -155.59 102.91 2.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 0.779 . . . . 0.0 109.982 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -142.2 108.29 5.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.991 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 157.25 64.37 0.01 OUTLIER Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.48 1.112 . . . . 0.0 111.013 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 68.5 m -162.58 147.0 11.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 0.739 . . . . 0.0 109.967 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.3 m -56.46 -60.61 3.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 110.048 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 94.39 173.83 38.64 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.478 1.111 . . . . 0.0 110.974 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -138.84 147.54 42.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 0.757 . . . . 0.0 111.003 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 118.78 -165.42 12.97 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.48 1.112 . . . . 0.0 110.97 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.713 HD11 ' HB3' ' A' ' 43' ' ' CYS . 8.8 tp -110.2 -55.49 2.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 0.765 . . . . 0.0 109.277 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.493 ' OE1' ' CD2' ' A' ' 49' ' ' LEU . 33.5 tt0 -46.22 -58.72 3.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.85 ' HA ' HD12 ' A' ' 15' ' ' LEU . 1.9 mt-10 -47.38 -54.77 10.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 110.35 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -56.16 -46.67 79.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.279 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.454 HD22 ' CE ' ' A' ' 45' ' ' MET . 57.2 mt -51.46 -43.26 62.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.85 HD12 ' HA ' ' A' ' 12' ' ' GLU . 3.4 mt -57.66 -61.52 2.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.69 -41.76 1.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 110.338 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.413 ' HA ' HD22 ' A' ' 36' ' ' LEU . 6.0 mt -64.37 -66.93 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.329 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.451 ' HB2' HD13 ' A' ' 55' ' ' ILE . . . -43.85 -59.62 2.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 0.0 109.363 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.6 mttt -45.72 -36.2 4.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.254 -180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.6 OUTLIER -71.05 -51.14 27.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.575 HD12 HD11 ' A' ' 55' ' ' ILE . 36.8 mt -60.06 -57.65 11.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -43.98 -43.99 6.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 110.274 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.6 ttmt -62.37 -58.86 6.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.336 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.437 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.2 OUTLIER -44.58 -48.34 10.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.971 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 21' ' ' LEU . 38.6 t -59.0 -61.37 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 2.3 m -42.33 -56.5 2.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.996 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mtm180 -67.4 -25.11 65.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.25 64.33 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -167.65 67.78 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.51 HG21 HG13 ' A' ' 62' ' ' VAL . 38.3 p -77.29 84.59 3.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.405 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -105.02 51.49 0.76 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 152.38 44.78 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.523 1.14 . . . . 0.0 110.99 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.35 -46.22 10.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 0.739 . . . . 0.0 109.299 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.629 ' HA ' HD12 ' A' ' 37' ' ' LEU . 11.0 tp -40.96 -56.91 2.14 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.5 -59.03 3.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.413 HD22 ' HA ' ' A' ' 17' ' ' ILE . 22.0 mt -51.28 -51.2 56.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.629 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.6 mt -54.53 -49.41 70.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.49 ' HG2' HD21 ' A' ' 74' ' ' LEU . 17.1 mttt -48.18 -60.76 2.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 11.9 mmtm -45.88 -57.7 4.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.413 HD23 HD23 ' A' ' 14' ' ' LEU . 74.2 mt -42.24 -56.85 2.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -42.45 -58.17 2.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 38.1 m -56.8 -52.73 63.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.965 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.713 ' HB3' HD11 ' A' ' 10' ' ' LEU . 98.1 m -48.17 128.67 14.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 108.331 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -74.17 74.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.276 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.711 ' CE ' HG21 ' A' ' 55' ' ' ILE . 46.6 tpp -57.63 152.65 14.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.437 ' HB2' HD12 ' A' ' 49' ' ' LEU . 4.1 m -137.41 168.77 18.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.999 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.657 HG13 HD23 ' A' ' 85' ' ' LEU . 55.4 mt -61.98 -57.92 9.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.899 ' O ' HG23 ' A' ' 52' ' ' THR . 6.3 tt0 -51.98 -49.76 62.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.493 ' CD2' ' OE1' ' A' ' 11' ' ' GLU . 35.4 mt -62.74 -36.29 82.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.72 ' CD1' HD22 ' A' ' 85' ' ' LEU . 2.2 mt -59.48 -21.17 59.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 28.2 mt-30 -94.95 -38.93 10.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.314 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.899 HG23 ' O ' ' A' ' 48' ' ' GLN . 17.9 p -71.56 -58.5 3.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.15 . . . . 0.0 110.372 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.426 ' N ' ' OG1' ' A' ' 52' ' ' THR . 48.4 p -68.03 -19.56 64.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.432 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.662 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.3 OUTLIER 46.37 28.83 0.76 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 110.276 179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.711 HG21 ' CE ' ' A' ' 45' ' ' MET . 7.5 tp -67.66 -14.78 18.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 109.333 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -61.73 -36.41 92.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.464 1.103 . . . . 0.0 110.973 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.662 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.1 p -86.34 -29.51 6.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 0.0 109.347 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.775 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -60.44 -49.67 76.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.317 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.551 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 85.5 t -61.89 -65.91 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.2 t-20 -43.13 -45.68 5.55 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . 0.591 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -49.6 -38.06 27.91 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.481 1.113 . . . . 0.0 111.021 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.775 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.1 t -79.4 -54.44 11.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.472 0.748 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 74.0 ttt-85 -50.84 -19.37 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -100.97 -40.1 7.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.591 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 10.8 m170 -86.88 14.75 6.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.648 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.463 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.8 OUTLIER -153.73 143.86 22.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 108.305 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . 0.409 ' O ' ' O ' ' A' ' 68' ' ' ASP . 0.6 OUTLIER -122.93 17.21 10.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.581 1.175 . . . . 0.0 110.033 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . 0.409 ' O ' ' O ' ' A' ' 67' ' ' SER . 12.2 m-20 -56.26 -165.38 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.471 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER -112.29 -70.7 0.79 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -62.61 -52.71 62.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 46.6 t -55.99 -31.69 31.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 109.341 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.7 t -85.35 -26.34 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.471 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.2 OUTLIER -67.53 -63.61 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.025 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.49 HD21 ' HG2' ' A' ' 38' ' ' LYS . 0.0 OUTLIER -47.49 -44.38 25.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.35 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.619 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -57.44 -43.65 84.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . . . . . . . . . 80.3 mttt -62.71 -53.17 58.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 42.1 t -52.32 -42.35 37.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.501 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 75.0 mt -64.1 -37.01 85.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.619 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -73.05 -41.8 59.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -66.22 -65.24 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 34.2 m-20 -43.29 -52.75 5.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.113 . . . . 0.0 109.33 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.546 ' HA ' HD13 ' A' ' 85' ' ' LEU . 52.6 m0 -59.4 -39.3 82.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 0.0 108.006 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -41.58 -44.78 3.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.413 ' O ' ' HB3' ' A' ' 87' ' ' ASP . 0.4 OUTLIER -52.44 -56.21 16.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 110.274 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.72 HD22 ' CD1' ' A' ' 50' ' ' LEU . 8.2 mp -39.64 -48.94 2.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.314 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.437 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.1 mt -75.73 -60.87 2.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.437 ' C ' ' O ' ' A' ' 86' ' ' LEU . 8.4 p-10 36.77 37.65 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 22.7 t 61.45 78.81 0.29 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.977 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -50.54 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.5 1.789 . . . . 0.0 111.024 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . 0.442 ' NH1' ' HB3' ' A' ' 90' ' ' ARG . 0.0 OUTLIER -175.63 104.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.285 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 2.5 t -142.99 -48.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.387 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 21.2 m 58.1 91.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.392 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.82 145.63 0.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -133.46 -88.23 0.34 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -106.05 145.18 31.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 0.751 . . . . 0.0 110.296 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 18.0 mtt180 -134.46 111.92 10.51 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 110.274 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 6.1 pt-20 -101.88 124.13 46.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 44.7 t -146.08 155.95 43.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.999 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -133.24 107.86 0.72 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 136.96 21.09 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.483 1.78 . . . . 0.0 110.98 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -122.61 -55.42 1.82 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.006 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -124.73 113.38 17.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 110.003 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 O-C-N 124.498 1.124 . . . . 0.0 111.013 -179.964 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.1 m -133.42 166.2 23.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 0.78 . . . . 0.0 110.032 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m -82.25 168.88 17.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.002 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -170.79 -167.31 30.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.528 1.143 . . . . 0.0 111.051 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.1 m 62.93 125.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 0.77 . . . . 0.0 110.034 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -174.43 160.84 3.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.02 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -104.69 153.9 17.44 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.5 mtp -139.91 -62.58 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 0.752 . . . . 0.0 110.972 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 108.85 -145.11 16.46 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.627 HD12 ' OE2' ' A' ' 13' ' ' GLU . 2.4 tp -105.53 -65.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 0.794 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.481 ' O ' HD12 ' A' ' 15' ' ' LEU . 25.2 tt0 -38.14 -41.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.15 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.49 -64.48 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 110.292 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.658 ' O ' HD12 ' A' ' 17' ' ' ILE . 2.6 pt-20 -47.28 -36.36 9.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.41 HD22 ' CE ' ' A' ' 45' ' ' MET . 85.3 mt -63.71 -49.03 74.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.481 HD12 ' O ' ' A' ' 11' ' ' GLU . 3.6 mt -62.32 -44.89 95.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.52 -39.52 70.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 110.28 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.658 HD12 ' O ' ' A' ' 13' ' ' GLU . 5.2 mt -67.72 -64.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.31 -61.4 1.04 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -45.18 -42.78 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.437 ' HE2' HD11 ' A' ' 36' ' ' LEU . 2.3 mtpt -64.07 -51.97 61.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.756 HD12 HD11 ' A' ' 55' ' ' ILE . 79.4 mt -58.49 -60.83 3.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.31 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -43.82 -42.19 5.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 110.272 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tppp? -65.11 -59.38 4.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.503 ' HE2' ' CD1' ' A' ' 36' ' ' LEU . 0.4 OUTLIER -46.21 -57.36 4.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.458 1.099 . . . . 0.0 110.976 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.63 HG13 ' ND1' ' A' ' 65' ' ' HIS . 43.8 t -50.72 -61.71 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.339 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 21.7 m -45.31 -53.61 8.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.025 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 78.9 mtp180 -64.29 -24.86 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 67.28 65.04 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.143 . . . . 0.0 109.311 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.4 tmtm? -138.35 -57.79 0.64 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 33.3 p 42.78 81.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.397 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 24.6 11.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 110.303 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 178.61 39.39 0.06 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.459 1.1 . . . . 0.0 110.997 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.19 -44.27 65.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 0.781 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.604 ' HB2' HG22 ' A' ' 71' ' ' VAL . 4.3 tp -46.73 -65.28 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -40.6 -51.21 2.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.503 ' CD1' ' HE2' ' A' ' 24' ' ' MET . 37.9 mt -57.88 -51.41 69.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.273 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.415 HD22 ' HA ' ' A' ' 75' ' ' ALA . 8.5 mt -56.58 -45.46 81.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 34.3 mttt -49.73 -61.42 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -46.09 -49.94 15.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.409 HD13 HG12 ' A' ' 55' ' ' ILE . 85.2 mt -53.86 -48.14 70.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.277 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . 0.405 ' N ' HD21 ' A' ' 78' ' ' LEU . 12.2 t-20 -58.95 -25.84 63.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -109.79 39.34 2.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.549 1.156 . . . . 0.0 109.983 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.404 ' SG ' ' CD ' ' A' ' 13' ' ' GLU . 10.0 m -133.08 128.41 36.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 108.305 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 3.4 pt20 -70.68 67.4 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.62 ' CE ' HG21 ' A' ' 55' ' ' ILE . 5.2 ttm -63.53 149.1 47.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.976 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.423 ' OG ' HD12 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -128.62 175.31 8.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.147 . . . . 0.0 109.954 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 40.1 mt -69.4 -54.97 16.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.853 ' O ' HG23 ' A' ' 52' ' ' THR . 0.0 OUTLIER -51.53 -45.44 62.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.294 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.424 ' HA ' ' OG1' ' A' ' 52' ' ' THR . 67.1 mt -69.28 -31.91 70.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.437 HD12 HD11 ' A' ' 85' ' ' LEU . 2.9 mt -57.07 -23.01 43.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 42.7 mt-30 -94.31 -40.25 10.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 110.348 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.853 HG23 ' O ' ' A' ' 48' ' ' GLN . 17.1 p -69.04 -48.96 61.54 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.42 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 55' ' ' ILE . 53.5 p -81.1 -20.16 42.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 110.407 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.594 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 37.73 31.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.756 HD11 HD12 ' A' ' 21' ' ' LEU . 4.3 tp -67.52 -12.04 14.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.17 -28.71 71.16 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.47 1.106 . . . . 0.0 110.964 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.594 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.0 p -93.66 -26.2 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.525 0.779 . . . . 0.0 109.269 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.536 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -64.78 -51.04 64.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.539 ' CG1' ' CD1' ' A' ' 79' ' ' ILE . 77.5 t -56.78 -61.11 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 28.9 t-20 -40.79 -54.56 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . 0.535 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -43.07 -43.49 5.58 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.761 HG12 ' HB2' ' A' ' 66' ' ' CYS . 4.6 t -73.78 -42.17 54.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.525 0.78 . . . . 0.0 109.268 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.438 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 70.1 ttt180 -59.37 -12.74 6.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -106.7 -48.42 3.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.63 ' ND1' HG13 ' A' ' 25' ' ' VAL . 8.2 m170 -72.68 -45.83 56.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.6 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.761 ' HB2' HG12 ' A' ' 62' ' ' VAL . 1.2 m -83.95 155.37 22.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . 0.547 ' HA ' HG21 ' A' ' 72' ' ' VAL . 0.7 OUTLIER -163.74 41.4 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 109.991 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -85.29 8.44 18.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 73' ' ' SER . 1.0 OUTLIER 76.72 -56.91 0.55 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.355 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -68.7 -53.25 23.31 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 110.351 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.604 HG22 ' HB2' ' A' ' 34' ' ' LEU . 4.0 t -61.45 -29.95 47.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.547 HG21 ' HA ' ' A' ' 67' ' ' SER . 2.1 t -82.17 -36.58 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.5 OUTLIER -53.64 -60.45 3.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.03 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 1.7 tp -55.93 -60.01 4.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.646 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -40.48 -41.53 1.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.438 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.6 mttt -65.32 -54.58 26.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 79.7 t -52.48 -46.07 47.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.424 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 37.8 mt -55.89 -37.47 68.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.646 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.3 mp -69.36 -46.91 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.279 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -56.75 -67.98 0.26 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.142 . . . . 0.0 109.255 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 14.1 m-20 -45.14 -58.95 2.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.272 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.758 ' HA ' HD23 ' A' ' 85' ' ' LEU . 36.5 m0 -47.78 -36.18 11.2 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 2.2 tttm -55.83 -65.52 0.58 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.68 -10.32 18.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 110.289 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.89 ' C ' HD12 ' A' ' 85' ' ' LEU . 0.0 OUTLIER -87.36 -46.42 9.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.478 ' C ' HD12 ' A' ' 86' ' ' LEU . 0.1 OUTLIER -93.19 -59.42 2.04 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.256 -179.961 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.501 ' N ' ' O ' ' A' ' 83' ' ' LYS . 0.8 OUTLIER -66.2 -47.28 74.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.28 -179.962 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 62.33 150.52 0.1 Allowed Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.99 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 128.38 11.42 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.456 1.766 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 1.1 mtt-85 -80.26 171.01 15.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.476 ' CG2' ' N ' ' A' ' 92' ' ' THR . 1.4 t -145.29 -49.47 0.24 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.586 1.179 . . . . 0.0 110.428 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . 0.476 ' N ' ' CG2' ' A' ' 91' ' ' THR . 19.2 m -108.28 147.45 31.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 110.412 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . 0.408 ' CB ' ' O ' ' A' ' 92' ' ' THR . 1.0 OUTLIER 82.22 136.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 163.47 -63.46 0.25 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.477 1.111 . . . . 0.0 110.98 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.7 tt0 63.47 145.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 0.758 . . . . 0.0 110.302 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 2.2 mtt85 -77.37 142.17 39.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -87.37 168.75 12.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 110.285 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 10.6 m 59.04 156.84 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 110.021 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -147.53 -85.63 0.06 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.602 1.189 . . . . 0.0 111.025 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 146.93 33.4 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.543 1.812 . . . . 0.0 110.998 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 80.1 p -78.95 136.3 37.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 110.018 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.94 137.07 43.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.152 . . . . 0.0 109.98 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 O-C-N 124.47 1.106 . . . . 0.0 111.013 179.974 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.954 -0.859 . . . . 0.0 110.954 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.1 m -87.97 159.29 18.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 0.766 . . . . 0.0 110.032 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 t -75.87 -57.94 3.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.474 1.109 . . . . 0.0 109.994 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 98.46 105.47 2.51 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.509 1.131 . . . . 0.0 111.017 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.0 t -62.23 138.4 58.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.765 . . . . 0.0 110.045 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.0 t -157.88 -47.09 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.143 . . . . 0.0 110.03 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . 158.0 109.86 0.28 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.499 1.124 . . . . 0.0 110.981 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.3 mtt 56.57 -88.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.991 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 7' ' ' GLY . . . 120.68 -175.83 16.1 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.663 HD11 ' HB3' ' A' ' 43' ' ' CYS . 17.0 tp -113.94 -57.54 2.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 0.796 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.621 ' OE2' HD23 ' A' ' 49' ' ' LEU . 13.9 tt0 -55.05 -53.12 59.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -55.02 -33.66 62.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.328 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.54 -40.62 29.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.351 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.661 HD22 ' CE ' ' A' ' 45' ' ' MET . 65.3 mt -57.61 -51.54 69.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.413 HD12 ' O ' ' A' ' 11' ' ' GLU . 2.4 mt -53.46 -45.05 69.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.1 mtp180 -54.35 -46.29 72.92 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.482 HG23 ' HB3' ' A' ' 36' ' ' LEU . 4.5 mt -62.74 -63.77 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.428 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -41.23 -65.58 0.42 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.1 mmtt -40.98 -39.52 1.19 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 17' ' ' ILE . 2.8 mtpt -67.8 -51.5 48.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.636 ' O ' HG23 ' A' ' 25' ' ' VAL . 71.5 mt -61.63 -58.65 7.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.428 ' N ' ' O ' ' A' ' 18' ' ' ALA . 7.5 mm-40 -45.66 -42.01 10.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 110.305 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.3 ttmt -63.15 -55.34 26.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.439 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.5 OUTLIER -50.34 -50.77 50.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 110.987 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.636 HG23 ' O ' ' A' ' 21' ' ' LEU . 24.4 t -52.81 -58.75 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -41.55 -56.77 2.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 110.016 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 14.3 mtp180 -67.39 -27.77 67.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 110.297 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 70.63 64.6 0.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.168 . . . . 0.0 109.299 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.421 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.14 -51.65 0.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.421 ' C ' ' O ' ' A' ' 29' ' ' LYS . 68.3 p 37.04 89.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.395 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -113.37 -41.05 3.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.329 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -116.3 50.01 0.82 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -82.0 -35.05 29.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.327 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.417 HD12 ' HA ' ' A' ' 34' ' ' LEU . 9.3 tp -48.94 -67.03 0.3 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -39.8 -45.67 1.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.482 ' HB3' HG23 ' A' ' 17' ' ' ILE . 33.8 mt -64.64 -51.69 61.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.251 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.539 ' O ' HD11 ' A' ' 78' ' ' LEU . 12.4 mt -57.96 -31.78 67.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 41' ' ' ASN . 55.4 mttt -62.06 -69.01 0.27 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 2.1 mmtm -41.65 -55.43 2.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.473 HD11 HD11 ' A' ' 55' ' ' ILE . 61.9 mt -43.92 -41.75 5.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . 0.44 ' N ' ' O ' ' A' ' 38' ' ' LYS . 2.5 t-20 -65.46 -47.09 77.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 109.286 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.4 45.28 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.663 ' HB3' HD11 ' A' ' 10' ' ' LEU . 17.7 m -143.03 124.72 14.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.28 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.523 ' HG3' HD22 ' A' ' 10' ' ' LEU . 1.3 pt20 -68.47 64.68 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.661 ' CE ' HD22 ' A' ' 14' ' ' LEU . 25.7 ttm -62.52 151.06 38.62 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 111.0 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.3 m -128.08 -168.49 1.91 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.432 1.082 . . . . 0.0 110.011 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.721 HG23 HD23 ' A' ' 86' ' ' LEU . 14.4 mt -81.14 -56.43 6.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.624 ' O ' HG23 ' A' ' 52' ' ' THR . 13.1 tt0 -44.99 -46.04 10.94 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.423 1.077 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.621 HD23 ' OE2' ' A' ' 11' ' ' GLU . 3.4 mt -67.75 -44.18 78.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 1.002 HD11 HD21 ' A' ' 85' ' ' LEU . 10.8 mt -48.63 -25.78 1.93 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 65.8 mt-30 -89.54 -65.1 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.624 HG23 ' O ' ' A' ' 48' ' ' GLN . 69.5 p -46.87 -57.13 5.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 110.401 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 20.1 p -67.84 -30.68 70.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 0.0 110.454 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.786 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 53.58 33.17 15.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.602 HD11 HD12 ' A' ' 21' ' ' LEU . 2.2 tp -67.61 -31.04 50.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -43.78 -39.92 5.05 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.527 1.142 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.786 HG12 ' O ' ' A' ' 54' ' ' ARG . 12.0 p -82.17 -30.48 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 0.763 . . . . 0.0 109.296 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.839 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -60.95 -60.82 3.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.715 HG21 ' CH2' ' A' ' 82' ' ' TRP . 87.2 t -52.1 -66.49 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 29.3 t-20 -45.82 -48.87 15.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -46.81 -38.41 10.06 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.524 1.14 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.839 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.2 t -73.14 -52.37 22.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.66 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.4 OUTLIER -48.23 -21.51 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.344 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -97.99 -41.08 8.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.491 ' CG ' HG13 ' A' ' 25' ' ' VAL . 14.0 m-70 -87.5 17.41 4.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.604 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.482 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.2 OUTLIER -153.0 133.84 13.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 108.279 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 19.8 m -109.07 7.92 25.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.02 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 8.2 m-20 -52.95 -174.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.342 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 73' ' ' SER . 0.0 OUTLIER -114.52 -51.15 2.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.9 -49.1 31.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 33.5 t -64.25 -29.3 46.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.534 1.146 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.3 t -85.22 -40.37 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.259 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 69' ' ' LYS . 29.3 t -59.18 -61.63 2.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.965 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.414 HD12 ' CD1' ' A' ' 34' ' ' LEU . 4.9 mt -46.47 -51.17 15.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.798 ' O ' HD12 ' A' ' 79' ' ' ILE . . . -49.5 -49.08 47.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.437 ' HG3' ' CD ' ' A' ' 63' ' ' ARG . 21.8 mttm -56.07 -50.16 71.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 72.4 t -54.5 -44.28 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.548 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 42.3 mt -65.18 -23.94 67.24 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.798 HD12 ' O ' ' A' ' 75' ' ' ALA . 0.7 OUTLIER -81.91 -30.51 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.32 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.459 ' O ' ' N ' ' A' ' 83' ' ' LYS . 0.0 OUTLIER -72.71 -66.51 0.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.302 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 89.2 m-20 -47.1 -44.5 21.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.735 ' CD1' HD23 ' A' ' 85' ' ' LEU . 41.4 m0 -63.63 -36.46 83.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 107.96 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -57.15 -46.34 82.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.91 -22.27 53.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 110.278 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 1.002 HD21 HD11 ' A' ' 50' ' ' LEU . 0.1 OUTLIER -75.39 -43.2 51.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.784 HD11 HD13 ' A' ' 50' ' ' LEU . 4.0 mt -78.4 -59.91 2.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.428 ' C ' ' O ' ' A' ' 86' ' ' LEU . 10.8 t70 38.56 60.36 1.36 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.301 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 86.6 p -103.97 111.39 65.13 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 110.009 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 73.99 4.13 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.497 1.788 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.85 -51.07 6.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 15.3 t -154.7 158.61 39.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 110.413 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 12.8 t -109.17 139.0 44.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.416 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 1.4 pttm -88.48 156.71 18.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -93.74 -159.53 34.46 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.535 1.147 . . . . 0.0 110.955 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 11.9 tp10 -149.0 -58.33 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 0.755 . . . . 0.0 110.314 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 -65.85 145.28 56.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.307 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 66.76 88.17 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 110.29 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.5 t -124.76 154.84 40.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.957 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -141.43 70.38 0.43 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -46.68 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.498 1.789 . . . . 0.0 111.029 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 1.8 m -50.31 170.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.023 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 55.4 p -176.53 -58.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.991 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 O-C-N 124.508 1.13 . . . . 0.0 110.979 -179.973 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.72 126.99 31.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 0.763 . . . . 0.0 109.987 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.3 t -175.1 138.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.73 -89.32 0.43 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.484 1.115 . . . . 0.0 110.967 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 13.3 p -97.97 133.27 42.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 0.775 . . . . 0.0 109.995 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 78.7 p -134.8 101.15 4.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.973 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.45 98.13 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.455 1.097 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 22.8 ptm -50.8 150.81 2.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 0.777 . . . . 0.0 111.041 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 160.29 -94.27 0.13 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.408 ' HG ' ' CD1' ' A' ' 14' ' ' LEU . 5.6 tp -100.31 -64.18 1.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 0.742 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 39.7 tt0 -42.03 -55.66 3.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.138 . . . . 0.0 110.333 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.565 ' HA ' HD12 ' A' ' 15' ' ' LEU . 2.7 mm-40 -54.99 -59.45 4.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -51.73 -46.61 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.546 HD22 ' HE1' ' A' ' 45' ' ' MET . 65.9 mt -52.51 -46.72 66.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.565 HD12 ' HA ' ' A' ' 12' ' ' GLU . 4.8 mt -54.75 -62.46 1.64 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.0 mtt-85 -40.16 -44.2 1.79 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.493 1.12 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.688 HG22 HD11 ' A' ' 55' ' ' ILE . 7.1 mt -59.67 -63.41 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 1.071 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.54 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.72 -41.38 6.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.489 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -65.2 -50.56 65.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.51 HD21 ' HB2' ' A' ' 36' ' ' LEU . 46.4 mt -58.22 -61.51 2.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -39.06 -53.62 1.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.09 . . . . 0.0 110.251 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.2 ttmm -53.0 -62.62 1.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.497 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.6 OUTLIER -40.78 -49.26 3.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.455 HG13 ' CD2' ' A' ' 65' ' ' HIS . 49.9 t -59.91 -65.4 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.77 -54.87 3.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.014 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 19.9 mtp85 -64.75 -28.02 69.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 69.73 68.69 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tptm -138.78 -51.87 0.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 22.5 p 38.95 65.31 0.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -108.99 38.54 2.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.326 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 161.61 44.37 0.02 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.479 1.112 . . . . 0.0 110.965 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.66 -37.03 28.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 0.786 . . . . 0.0 109.247 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.681 ' CD2' HD22 ' A' ' 74' ' ' LEU . 0.5 OUTLIER -44.59 -71.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.446 ' C ' ' O ' ' A' ' 34' ' ' LEU . 8.0 t0 -36.21 -47.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.285 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.51 ' HB2' HD21 ' A' ' 21' ' ' LEU . 41.6 mt -63.44 -52.92 59.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' LEU . 13.4 mt -56.78 -40.5 75.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.68 ' HE3' HD22 ' A' ' 34' ' ' LEU . 49.6 mttt -58.25 -61.54 2.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.285 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 24.4 mmtt -44.17 -39.57 4.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.539 HD11 HD11 ' A' ' 55' ' ' ILE . 47.5 mt -65.94 -47.38 74.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.277 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 4.5 t-20 -55.0 -49.31 71.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 0.0 109.32 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.14 -52.98 22.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.008 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 8.7 m -47.94 145.58 2.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 108.317 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -89.31 80.46 6.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.272 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.586 ' CE ' HG21 ' A' ' 55' ' ' ILE . 36.1 tpp -63.49 153.38 35.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.56 1.162 . . . . 0.0 111.007 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.592 ' HB2' HD12 ' A' ' 49' ' ' LEU . 4.2 m -134.4 167.08 21.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.008 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.47 HD11 ' O ' ' A' ' 85' ' ' LEU . 3.7 mt -66.97 -59.41 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.494 ' O ' HG23 ' A' ' 52' ' ' THR . 0.5 OUTLIER -47.71 -50.28 25.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.339 179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.592 HD12 ' HB2' ' A' ' 46' ' ' SER . 32.8 mt -62.99 -46.76 86.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 1.113 HD13 HD11 ' A' ' 86' ' ' LEU . 5.5 mt -44.72 -27.26 0.48 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . 0.411 ' N ' ' C ' ' A' ' 49' ' ' LEU . 25.8 mt-30 -85.14 -52.55 5.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.273 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.494 HG23 ' O ' ' A' ' 48' ' ' GLN . 39.2 p -61.81 -52.38 64.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.418 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 60.2 p -70.34 -31.37 68.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.387 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.416 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 54.0 31.89 14.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.269 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 1.071 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.1 tp -68.17 -10.98 13.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -62.77 -46.36 93.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.416 HG12 ' O ' ' A' ' 54' ' ' ARG . 2.4 p -74.34 -28.64 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 0.775 . . . . 0.0 109.27 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -62.81 -67.03 0.46 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.647 HG21 ' CH2' ' A' ' 82' ' ' TRP . 96.4 t -45.96 -62.7 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -45.51 -47.56 14.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.62 -37.26 6.69 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.515 1.134 . . . . 0.0 110.977 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.578 ' O ' ' N ' ' A' ' 66' ' ' CYS . 5.5 t -77.21 -45.98 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 0.777 . . . . 0.0 109.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.496 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 1.4 ttp180 -52.67 -15.39 0.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.55 ' HG2' ' CD2' ' A' ' 65' ' ' HIS . 21.2 ttpt -97.57 -51.11 4.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.434 1.084 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.55 ' CD2' ' HG2' ' A' ' 64' ' ' LYS . 58.3 m-70 -89.56 19.15 4.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.632 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.591 ' SG ' HG22 ' A' ' 72' ' ' VAL . 21.9 p -74.78 -172.39 1.56 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.155 . . . . 0.0 108.268 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 173.92 39.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 109.981 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -142.46 -153.4 0.46 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 10.4 mttt -123.99 -58.64 1.55 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.31 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -67.51 -52.94 33.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.289 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.414 ' CG2' ' HG ' ' A' ' 34' ' ' LEU . 3.3 t -51.05 -31.08 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.591 HG22 ' SG ' ' A' ' 66' ' ' CYS . 5.2 t -85.16 -41.55 15.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.88 -52.31 50.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.983 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.681 HD22 ' CD2' ' A' ' 34' ' ' LEU . 1.1 tp -57.25 -61.92 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.578 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -39.58 -39.89 0.8 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.251 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.469 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 16.5 mttm -67.0 -57.82 6.13 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.327 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.5 t -49.14 -45.05 17.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 109.256 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.444 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 62.3 mt -60.99 -33.37 73.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.578 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.0 OUTLIER -73.75 -44.85 51.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.464 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 7.3 tttt -66.04 -65.72 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 81.3 m-20 -40.33 -56.47 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.833 ' HA ' HD12 ' A' ' 85' ' ' LEU . 49.3 m0 -55.79 -44.09 77.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 108.001 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.464 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.0 OUTLIER -39.67 -56.59 1.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.63 -52.37 64.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.833 HD12 ' HA ' ' A' ' 82' ' ' TRP . 27.2 mt -46.35 -59.31 3.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 1.113 HD11 HD13 ' A' ' 50' ' ' LEU . 7.3 mp -60.16 -52.75 64.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 86' ' ' LEU . 10.2 t70 -40.45 -62.58 0.75 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 62.3 161.26 0.12 Allowed Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.433 1.083 . . . . 0.0 109.987 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 89.03 1.19 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.521 1.801 . . . . 0.0 111.026 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -159.08 164.68 35.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.282 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 15.1 t -90.4 129.5 36.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 110.418 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 8.8 t -150.55 122.33 8.1 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 1.112 . . . . 0.0 110.39 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 5.9 mttt 43.52 77.7 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -54.81 -62.03 6.69 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.497 1.123 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -41.75 -57.88 2.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 0.744 . . . . 0.0 110.282 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.48 137.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.255 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -93.72 126.86 39.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 6.1 t -96.59 134.66 39.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.991 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -91.77 138.6 14.34 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 158.59 42.16 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.505 1.792 . . . . 0.0 111.037 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 2.7 m -96.79 -88.86 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 0.0 110.006 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -113.78 167.13 10.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.019 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 O-C-N 124.515 1.135 . . . . 0.0 110.992 179.976 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.03 0 N-CA-C 110.961 -0.855 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 32.8 t -146.42 151.19 37.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 0.782 . . . . 0.0 109.972 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 49.74 82.0 0.05 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 110.005 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 179.66 -63.76 0.08 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 41.4 t -155.74 140.9 17.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 0.763 . . . . 0.0 109.964 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 99.5 p -94.27 87.07 5.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.985 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 97.0 158.49 31.21 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.501 1.126 . . . . 0.0 111.009 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 3.4 tpt -164.22 91.13 0.6 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 0.0 110.981 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.41 -169.2 37.37 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.521 1.138 . . . . 0.0 110.973 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.905 HD11 ' HB3' ' A' ' 43' ' ' CYS . 0.6 OUTLIER -70.06 -59.19 3.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 0.754 . . . . 0.0 109.244 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.556 ' HB2' HD22 ' A' ' 49' ' ' LEU . 36.2 tt0 -47.31 -48.23 25.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 110.245 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.731 ' HA ' HD12 ' A' ' 15' ' ' LEU . 3.0 mt-10 -61.14 -25.38 66.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 110.281 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.467 ' CA ' ' OE1' ' A' ' 13' ' ' GLU . 2.1 tp10 -85.29 -43.11 14.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.316 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.658 HD22 ' CE ' ' A' ' 45' ' ' MET . 48.0 mt -54.59 -40.07 68.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.731 HD12 ' HA ' ' A' ' 12' ' ' GLU . 3.8 mt -54.92 -67.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.237 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.1 mpt_? -38.72 -45.48 1.12 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 110.252 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.453 HG23 ' HB3' ' A' ' 36' ' ' LEU . 10.3 mt -56.86 -61.01 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.525 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -46.09 -62.86 1.15 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -40.88 -33.13 0.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -74.8 -50.27 17.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.673 ' O ' HG23 ' A' ' 25' ' ' VAL . 33.1 mt -63.57 -32.51 74.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -75.44 -38.47 59.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.303 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.5 ttmm -69.31 -61.81 1.64 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.757 ' HG3' HG22 ' A' ' 30' ' ' THR . 1.3 ptp -43.2 -37.93 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.673 HG23 ' O ' ' A' ' 21' ' ' LEU . 47.6 t -69.52 -68.35 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.092 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.2 t -43.41 -52.14 6.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.964 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.8 mmt-85 -64.66 -29.06 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 25' ' ' VAL . 0.6 OUTLIER 72.76 73.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.422 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.4 OUTLIER -145.18 -55.08 0.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.757 HG22 ' HG3' ' A' ' 24' ' ' MET . 20.6 p 37.15 78.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.352 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.31 -6.32 12.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -149.23 55.62 0.49 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.523 1.139 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . 0.409 ' HB2' ' SD ' ' A' ' 24' ' ' MET . . . -89.21 -45.43 9.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.658 ' HA ' HD12 ' A' ' 37' ' ' LEU . 13.6 tp -44.84 -64.57 0.68 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -40.4 -51.42 2.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.529 ' HB2' HD21 ' A' ' 21' ' ' LEU . 21.7 mt -59.05 -50.94 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.658 HD12 ' HA ' ' A' ' 34' ' ' LEU . 5.5 mt -55.87 -45.31 78.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.256 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 16.3 mttt -51.97 -59.34 4.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 5.7 mmtm -48.73 -54.71 13.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.5 HD11 HD11 ' A' ' 55' ' ' ILE . 88.5 mt -46.08 -57.31 4.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -42.94 -58.84 2.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.31 -59.18 5.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.997 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.905 ' HB3' HD11 ' A' ' 10' ' ' LEU . 94.2 m -42.65 127.82 3.95 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.71 85.49 1.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.3 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.658 ' CE ' HD22 ' A' ' 14' ' ' LEU . 53.4 tpp -74.07 153.06 39.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.991 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.495 ' O ' HD12 ' A' ' 50' ' ' LEU . 73.2 m -141.9 170.08 16.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.017 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 4.0 mt -61.33 -51.99 66.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.454 1.097 . . . . 0.0 109.271 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.93 -53.74 45.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.556 HD22 ' HB2' ' A' ' 11' ' ' GLU . 11.1 mt -59.52 -53.87 53.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.727 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.5 OUTLIER -41.11 -45.16 2.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.29 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -64.44 -65.75 0.63 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.9 p -50.5 -58.73 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 110.424 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 58.3 p -59.65 -43.06 94.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.39 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.702 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 69.01 28.8 5.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.691 HG23 ' CH2' ' A' ' 82' ' ' TRP . 2.5 tp -68.01 -21.86 27.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -55.88 -39.24 77.41 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.702 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.0 p -81.4 -29.43 10.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 0.767 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.711 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -62.82 -62.74 1.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.656 HG21 ' CH2' ' A' ' 82' ' ' TRP . 60.1 t -47.95 -63.31 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 26.4 t-20 -45.15 -48.99 12.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -49.62 -32.55 16.78 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.711 HG23 ' O ' ' A' ' 58' ' ' ALA . 2.3 t -84.73 -49.75 15.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.518 0.775 . . . . 0.0 109.304 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.471 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 63.9 ttt180 -57.14 -15.78 6.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -86.35 -60.6 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.608 ' CD2' HG13 ' A' ' 25' ' ' VAL . 99.4 m-70 -73.4 -45.13 56.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.626 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.597 ' N ' ' O ' ' A' ' 62' ' ' VAL . 5.9 t -57.11 121.9 11.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 108.278 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 1.1 m -104.45 -8.25 19.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.964 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -53.43 -174.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 73' ' ' SER . 5.9 mttm -114.24 -58.01 2.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -62.33 -53.73 50.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.429 HG22 ' HB2' ' A' ' 34' ' ' LEU . 42.0 t -57.5 -35.25 49.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.11 . . . . 0.0 109.304 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.1 t -80.98 -21.42 11.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 69' ' ' LYS . 3.7 t -65.16 -67.31 0.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.998 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.428 HD23 ' HA ' ' A' ' 74' ' ' LEU . 2.5 mt -50.28 -51.32 45.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 109.265 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.421 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -45.58 -45.7 13.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.284 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.471 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 36.5 mttt -62.07 -48.87 78.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 20.9 t -56.29 -46.61 81.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.542 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 55.7 mt -52.99 -42.15 65.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.344 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.421 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -63.22 -48.75 86.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.44 ' C ' ' N ' ' A' ' 82' ' ' TRP . 6.1 tttt -65.59 -68.04 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . 0.42 ' C ' ' O ' ' A' ' 80' ' ' LYS . 9.7 m-20 -38.96 -31.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.737 ' HA ' HD12 ' A' ' 85' ' ' LEU . 41.9 m0 -81.95 -54.11 5.59 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -40.06 -41.92 1.32 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.9 -49.1 69.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.315 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.737 HD12 ' HA ' ' A' ' 82' ' ' TRP . 10.3 mt -48.77 -57.83 5.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 1.2 mt -58.87 -50.93 72.14 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -41.19 -59.99 1.36 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 51.9 p 58.26 157.45 0.09 OUTLIER Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.988 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -39.36 1.24 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.413 1.743 . . . . 0.0 110.964 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 38.1 mtt180 59.34 172.85 0.08 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 110.238 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 4.4 t 40.14 53.52 2.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -132.72 101.11 5.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 110.408 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 66.59 89.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 124.9 -168.12 17.08 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.53 1.144 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -90.52 149.77 22.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 0.742 . . . . 0.0 110.321 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -107.69 134.85 50.07 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -114.94 166.71 11.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.321 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.55 155.9 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 110.025 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -175.7 -146.03 5.72 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.473 1.108 . . . . 0.0 110.99 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 127.56 10.79 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.483 1.781 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.9 108.62 0.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.99 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -168.71 163.53 12.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 0.0 110.02 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.13 . . . . 0.0 111.007 179.995 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -74.69 -58.22 3.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 110.04 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 46.6 89.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 0.0 109.997 179.938 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -162.74 130.69 2.31 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -118.5 134.47 55.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 0.774 . . . . 0.0 109.98 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.9 t 46.5 88.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.406 1.066 . . . . 0.0 109.991 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 164.19 133.22 1.45 Allowed Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.488 1.117 . . . . 0.0 111.01 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 41.5 mtm -115.4 163.37 15.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 0.756 . . . . 0.0 111.021 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.02 164.44 29.08 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.476 1.11 . . . . 0.0 111.021 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.701 HD23 HD13 ' A' ' 49' ' ' LEU . 5.5 tp -55.37 -56.11 23.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 0.768 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.6 ' OE2' HD23 ' A' ' 49' ' ' LEU . 13.7 tt0 -46.76 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.314 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -42.03 -42.66 2.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.266 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -70.34 -45.42 66.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.47 HD22 ' HE1' ' A' ' 45' ' ' MET . 63.8 mt -57.64 -49.23 77.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.581 HD11 ' HG2' ' A' ' 11' ' ' GLU . 3.7 mt -56.7 -43.7 80.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -55.53 -46.13 77.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.302 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.755 HG22 HD11 ' A' ' 55' ' ' ILE . 5.0 mt -59.24 -64.83 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.915 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -41.51 -54.74 3.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.14 -43.24 61.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.57 ' HD3' HD21 ' A' ' 36' ' ' LEU . 1.2 mtpt -62.39 -28.66 69.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.315 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.495 ' CD2' HD13 ' A' ' 36' ' ' LEU . 82.2 mt -86.57 -68.98 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 18' ' ' ALA . 6.0 mm-40 -38.3 -30.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.263 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . 1.7 ttpt -75.81 -68.4 0.58 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.964 ' HG3' HG22 ' A' ' 30' ' ' THR . 1.9 ptp -46.44 -37.87 8.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 111.039 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.436 ' N ' ' CG ' ' A' ' 24' ' ' MET . 77.2 t -67.37 -50.51 61.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 4.0 p -59.74 -38.88 82.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 110.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -79.35 -28.36 42.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 72.23 61.95 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.86 50.05 0.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.964 HG22 ' HG3' ' A' ' 24' ' ' MET . 68.6 p -64.1 105.87 0.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -112.14 -21.39 11.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.501 ' O ' HD12 ' A' ' 36' ' ' LEU . . . -133.26 54.33 0.77 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.448 1.093 . . . . 0.0 110.937 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -84.65 -50.91 7.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 0.762 . . . . 0.0 109.272 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.6 tp -47.73 -60.42 2.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -44.86 -46.23 10.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.57 HD21 ' HD3' ' A' ' 20' ' ' LYS . 26.9 mt -63.49 -48.78 76.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.512 HD22 HD12 ' A' ' 78' ' ' LEU . 24.1 mt -58.06 -33.72 69.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 41' ' ' ASN . 41.8 mttt -63.79 -66.47 0.54 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 3.7 mmtt -40.64 -46.2 2.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 48.1 mt -55.66 -49.73 72.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . 0.432 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.6 t30 -65.41 -17.92 64.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.33 31.57 5.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.974 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.38 135.58 42.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 108.344 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.29 70.46 0.59 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.56 ' HE1' HG21 ' A' ' 55' ' ' ILE . 49.1 tpp -62.44 151.23 37.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.12 . . . . 0.0 110.989 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.621 ' HB2' HD12 ' A' ' 49' ' ' LEU . 7.6 m -136.77 162.57 32.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.015 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 19.2 mt -62.36 -55.46 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -49.96 -55.37 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.701 HD13 HD23 ' A' ' 10' ' ' LEU . 15.9 mt -58.75 -48.32 81.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.506 HD21 ' CD2' ' A' ' 82' ' ' TRP . 3.0 mt -39.93 -40.72 1.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 69.7 mt-30 -70.56 -62.28 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 66.9 p -51.0 -58.1 6.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.115 . . . . 0.0 110.427 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 66.3 p -62.3 -30.88 71.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 110.404 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.74 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER 52.6 33.25 13.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 110.32 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.915 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.5 tp -69.72 -22.03 24.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.331 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -54.9 -41.4 76.27 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.498 1.124 . . . . 0.0 111.051 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.74 HG12 ' O ' ' A' ' 54' ' ' ARG . 7.3 p -75.59 -34.24 28.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 0.759 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.546 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -58.17 -66.46 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.349 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.731 HG21 ' CH2' ' A' ' 82' ' ' TRP . 61.8 t -40.54 -66.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 13.3 t-20 -46.12 -49.57 16.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 109.301 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -45.43 -35.76 5.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.119 . . . . 0.0 110.987 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.558 HG12 ' SG ' ' A' ' 66' ' ' CYS . 2.2 t -80.32 -52.88 13.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.45 ' HA ' HG22 ' A' ' 72' ' ' VAL . 74.2 ttt-85 -56.86 -16.29 6.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.11 -11.18 26.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.145 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . . . . . . . . . 89.3 m-70 -129.26 17.28 6.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.62 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.558 ' SG ' HG12 ' A' ' 62' ' ' VAL . 1.5 m -128.24 117.17 21.04 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.493 1.121 . . . . 0.0 108.293 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -87.79 -16.92 32.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.997 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -48.59 172.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -112.44 -32.43 6.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 -82.45 -46.87 12.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.285 -179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.414 ' O ' HD13 ' A' ' 37' ' ' LEU . 24.0 t -63.85 -30.24 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.45 HG22 ' HA ' ' A' ' 63' ' ' ARG . 2.5 t -85.07 -37.59 12.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -48.55 -57.97 5.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 8.5 tp -61.37 -48.87 79.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.689 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -48.05 -37.43 15.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.434 ' HG2' ' NE ' ' A' ' 63' ' ' ARG . 4.4 mtpm? -69.37 -57.78 4.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.431 ' O ' ' N ' ' A' ' 81' ' ' ASN . 40.4 t -48.11 -39.91 8.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.527 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 72.5 mt -60.81 -41.05 94.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.689 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -65.78 -46.49 88.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.43 ' C ' ' N ' ' A' ' 82' ' ' TRP . 2.0 tttp -68.15 -67.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . 0.431 ' N ' ' O ' ' A' ' 77' ' ' VAL . 18.7 m-20 -39.23 -31.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.731 ' CH2' HG21 ' A' ' 59' ' ' VAL . 35.4 m0 -81.31 -54.32 5.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -40.29 -55.68 2.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 19.4 mtp180 -41.15 -40.36 1.52 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.302 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.704 HD12 ' HA ' ' A' ' 82' ' ' TRP . 14.0 mt -59.34 -51.62 69.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.448 1.092 . . . . 0.0 109.252 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 88' ' ' SER . 1.3 mt -71.64 -59.68 2.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.425 ' C ' ' O ' ' A' ' 86' ' ' LEU . 0.5 OUTLIER 38.94 31.03 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 86' ' ' LEU . 86.5 p -79.04 147.58 70.11 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.04 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . 0.423 ' C ' ' CG ' ' A' ' 90' ' ' ARG . 18.3 Cg_endo -74.97 148.29 35.21 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.489 1.784 . . . . 0.0 110.993 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . 0.423 ' CG ' ' C ' ' A' ' 89' ' ' PRO . 0.0 OUTLIER 164.85 -30.82 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.496 1.122 . . . . 0.0 110.277 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 6.8 t -63.6 -18.75 64.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.369 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 30.2 p -62.7 103.89 0.47 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.365 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -117.58 150.33 39.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -73.08 -140.23 0.41 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -145.87 166.5 25.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.781 . . . . 0.0 110.275 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 1.5 tmt_? -63.75 132.02 49.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.281 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -125.34 171.17 10.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 110.261 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 10.0 t -61.22 166.42 3.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.029 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -109.67 143.68 16.62 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -176.46 2.89 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.483 1.781 . . . . 0.0 110.972 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 46.5 t -119.1 -56.16 2.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.951 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 57.34 169.2 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 -179.981 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.3 m -166.08 -58.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 0.766 . . . . 0.0 110.001 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.07 104.52 16.55 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.483 1.115 . . . . 0.0 110.013 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -134.21 -118.0 1.83 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.11 . . . . 0.0 111.02 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.8 t -127.12 129.55 48.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 0.77 . . . . 0.0 110.021 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 16.9 t -162.77 114.18 1.53 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.016 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 80.21 133.94 1.23 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.487 1.117 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 3.3 ptp -110.89 47.78 0.96 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.446 0.733 . . . . 0.0 111.031 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 159.18 153.24 6.75 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.617 HD11 ' HB3' ' A' ' 43' ' ' CYS . 8.8 tp -107.79 -49.69 3.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.68 ' OE2' HD23 ' A' ' 49' ' ' LEU . 18.3 tt0 -47.25 -64.72 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 110.335 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -47.26 -32.91 4.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -75.03 -46.01 37.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 110.29 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.772 HD22 ' CE ' ' A' ' 45' ' ' MET . 58.9 mt -58.23 -51.51 69.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.502 HD11 ' HG2' ' A' ' 11' ' ' GLU . 1.6 mt -54.26 -45.24 72.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -53.22 -47.87 68.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.536 HG23 ' HB3' ' A' ' 36' ' ' LEU . 6.1 mt -60.31 -69.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 1.027 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -39.12 -62.9 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.17 -44.39 3.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 17' ' ' ILE . 0.2 OUTLIER -61.5 -48.05 82.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.872 ' O ' HG23 ' A' ' 25' ' ' VAL . 4.5 mt -63.64 -46.11 87.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 -46.29 -41.96 13.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.313 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.4 ttpt -67.69 -55.89 11.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.346 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.537 ' HB3' HG22 ' A' ' 30' ' ' THR . 0.9 OUTLIER -49.72 -46.21 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.872 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.3 t -60.22 -50.5 80.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 47.2 t -53.98 -56.99 12.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 109.989 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.82 -8.89 52.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 50.37 70.37 0.52 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tptt -172.9 60.34 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.855 HG21 HG13 ' A' ' 62' ' ' VAL . 3.0 p -66.93 78.48 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.406 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -89.58 40.62 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.32 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . 157.65 50.13 0.01 OUTLIER Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.485 1.115 . . . . 0.0 110.996 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . 0.568 ' HB2' ' HB ' ' A' ' 30' ' ' THR . . . -86.97 -39.68 15.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.787 . . . . 0.0 109.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.696 HD22 ' HE2' ' A' ' 38' ' ' LYS . 1.8 mt -44.12 -70.85 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.48 ' C ' ' O ' ' A' ' 34' ' ' LEU . 1.3 m-20 -33.81 -52.06 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.536 ' HB3' HG23 ' A' ' 17' ' ' ILE . 25.3 mt -59.19 -54.63 44.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 34' ' ' LEU . 7.1 mt -56.06 -53.68 54.06 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.696 ' HE2' HD22 ' A' ' 34' ' ' LEU . 54.7 mttm -44.21 -58.2 3.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 42' ' ' SER . 1.1 mptp? -48.45 -55.53 10.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.572 HD11 HD11 ' A' ' 55' ' ' ILE . 54.0 mt -46.52 -55.99 6.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . . . . . . . . . 12.8 t30 -52.12 -27.16 13.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 39' ' ' LYS . 0.1 OUTLIER -106.35 40.87 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.028 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.617 ' HB3' HD11 ' A' ' 10' ' ' LEU . 51.0 m -137.1 133.77 35.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 108.317 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -73.08 68.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.772 ' CE ' HD22 ' A' ' 14' ' ' LEU . 10.8 ttm -71.68 150.93 44.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 111.034 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . . . . . . . . . 1.5 m -130.11 -175.78 3.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.004 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.695 HG13 HD23 ' A' ' 85' ' ' LEU . 56.3 mt -72.56 -55.36 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.529 ' O ' HG23 ' A' ' 52' ' ' THR . 3.2 tt0 -49.48 -50.31 41.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.308 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.68 HD23 ' OE2' ' A' ' 11' ' ' GLU . 9.2 mt -65.13 -40.76 94.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.323 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.857 HD12 HD22 ' A' ' 85' ' ' LEU . 3.3 mt -51.53 -22.25 3.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.8 mt-30 -93.69 -64.24 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 0.0 110.294 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.529 HG23 ' O ' ' A' ' 48' ' ' GLN . 69.2 p -45.97 -58.14 3.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 110.404 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 25.7 p -63.69 -33.01 74.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.445 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.794 ' O ' HG12 ' A' ' 57' ' ' VAL . 1.1 mtt180 58.57 30.67 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.24 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 1.027 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -67.73 -20.41 26.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.303 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -58.29 -33.68 71.43 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.484 1.115 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.794 HG12 ' O ' ' A' ' 54' ' ' ARG . 9.5 p -87.37 -30.99 5.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.468 0.746 . . . . 0.0 109.34 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.747 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -63.22 -56.93 12.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.735 HG21 ' CH2' ' A' ' 82' ' ' TRP . 87.0 t -53.34 -61.27 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.238 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . . . . . . . . . 25.9 t-20 -49.14 -44.58 42.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.138 . . . . 0.0 109.344 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . 0.569 ' O ' ' CD2' ' A' ' 65' ' ' HIS . . . -51.11 -34.28 31.49 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.515 1.134 . . . . 0.0 110.98 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.855 HG13 HG21 ' A' ' 30' ' ' THR . 2.3 t -81.69 -53.28 12.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.449 0.735 . . . . 0.0 109.321 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.477 ' CZ ' ' HG2' ' A' ' 76' ' ' LYS . 65.6 ttt180 -52.0 -19.99 2.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -99.5 -40.15 7.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.088 . . . . 0.0 109.323 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.569 ' CD2' ' O ' ' A' ' 61' ' ' GLY . 11.5 m-70 -86.76 15.12 6.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 0.0 109.611 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 62' ' ' VAL . 0.1 OUTLIER -153.36 136.71 15.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 108.324 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . 0.404 ' O ' ' O ' ' A' ' 68' ' ' ASP . 37.8 m -113.56 14.1 18.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.021 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . 0.404 ' O ' ' O ' ' A' ' 67' ' ' SER . 11.4 m-20 -54.37 -170.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.35 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 73' ' ' SER . 22.7 mttt -118.75 -57.32 2.05 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 109.277 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -69.95 -46.89 64.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.665 HG22 ' HG ' ' A' ' 34' ' ' LEU . 49.9 t -67.67 -32.08 55.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 2.4 t -82.16 -30.53 9.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.253 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 69' ' ' LYS . 0.6 OUTLIER -56.89 -66.78 0.39 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 110.017 179.967 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.453 HD12 ' HA ' ' A' ' 74' ' ' LEU . 0.4 OUTLIER -50.77 -46.95 59.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.614 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -51.88 -46.08 64.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.302 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.477 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 78.8 mttt -64.98 -52.5 55.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -53.71 -44.2 57.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.406 ' O ' ' CG ' ' A' ' 82' ' ' TRP . 49.2 mt -56.0 -35.54 66.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.614 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.4 mp -72.12 -48.93 46.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.32 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.4 tttt -63.6 -63.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -42.18 -50.98 4.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.735 ' CH2' HG21 ' A' ' 59' ' ' VAL . 33.8 m0 -63.38 -41.71 98.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 108.008 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 87' ' ' ASP . 1.4 tttt -36.94 -53.98 0.95 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 83' ' ' LYS . 0.1 OUTLIER -37.15 -56.34 0.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.857 HD22 HD12 ' A' ' 50' ' ' LEU . 8.5 mp -40.0 -53.88 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.471 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.1 mt -77.15 -61.58 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.471 ' C ' ' O ' ' A' ' 86' ' ' LEU . 4.1 p-10 35.27 42.83 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.268 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -107.78 152.47 41.58 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.537 1.148 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -49.04 0.16 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.508 1.794 . . . . 0.0 111.003 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 49.51 90.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 1.7 t -63.43 114.66 4.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.423 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 5.6 t -168.81 150.75 4.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 110.382 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.11 126.17 54.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -124.11 -179.09 15.63 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.493 1.121 . . . . 0.0 111.012 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -124.01 149.31 46.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.744 . . . . 0.0 110.329 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 14.5 ttm180 -81.04 128.09 33.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.285 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 5.9 tm-20 -99.93 111.16 23.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.274 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.59 163.53 14.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 110.024 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 147.54 -79.41 0.22 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.525 1.141 . . . . 0.0 111.004 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 56.44 4.28 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.5 1.79 . . . . 0.0 110.995 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 14.5 p -94.09 141.01 29.02 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.11 . . . . 0.0 109.988 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 46.2 t -138.71 111.92 8.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.989 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 179.991 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.961 -0.855 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.54 155.44 40.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 110.046 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 95.3 p -59.48 117.18 4.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.999 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -137.71 76.05 0.37 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.552 1.158 . . . . 0.0 110.973 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 96.7 p -124.71 153.89 41.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 0.773 . . . . 0.0 109.983 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 10.3 p 58.16 168.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.978 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 113.14 -152.7 17.91 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.539 1.149 . . . . 0.0 111.038 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.2 tpt -95.38 147.75 23.18 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 0.771 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 139.09 -157.62 24.95 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.611 HD11 ' HB3' ' A' ' 43' ' ' CYS . 11.8 tp -124.88 -62.04 1.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.425 ' OE2' ' CD2' ' A' ' 49' ' ' LEU . 35.3 tt0 -46.27 -63.86 0.89 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.123 . . . . 0.0 110.326 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.7 mp0 -49.14 -27.99 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -80.74 -47.65 13.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 110.284 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.704 HD22 ' CE ' ' A' ' 45' ' ' MET . 85.2 mt -51.37 -49.42 61.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.9 mt -58.77 -48.32 81.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -51.15 -45.63 61.73 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.509 1.131 . . . . 0.0 110.326 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.651 HG22 HD11 ' A' ' 55' ' ' ILE . 4.4 mt -60.92 -66.61 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 1.058 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -41.16 -58.94 1.64 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.273 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -44.49 -40.36 5.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.523 ' HD3' HD21 ' A' ' 36' ' ' LEU . 0.2 OUTLIER -67.31 -51.36 53.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.3 mt -59.7 -59.13 5.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -43.94 -43.36 6.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 110.326 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.7 tppt? -62.9 -64.89 0.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.445 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.7 OUTLIER -38.19 -48.47 1.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 111.049 179.969 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.642 HG13 ' CD2' ' A' ' 65' ' ' HIS . 69.1 t -61.42 -62.15 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 1.1 t -42.85 -49.57 5.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.117 . . . . 0.0 110.005 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 28.4 mmt180 -72.3 -28.44 63.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 24' ' ' MET . 0.0 OUTLIER 71.03 75.52 0.19 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.32 -55.83 0.24 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 46.2 p 42.41 85.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.149 . . . . 0.0 110.401 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -120.41 8.16 10.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -164.22 53.56 0.28 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -85.68 -38.16 18.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 0.761 . . . . 0.0 109.288 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.411 ' CD1' HD12 ' A' ' 74' ' ' LEU . 12.3 tp -50.87 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 34' ' ' LEU . 3.1 m-20 -39.94 -48.23 2.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.523 HD21 ' HD3' ' A' ' 20' ' ' LYS . 13.8 mt -64.15 -59.07 4.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.11 . . . . 0.0 109.3 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 7.7 mt -48.37 -39.83 23.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.422 ' O ' ' N ' ' A' ' 41' ' ' ASN . 43.6 mttt -57.47 -65.92 0.55 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . . . . . . . . . 15.5 mmtm -41.9 -51.61 4.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.412 HD11 HD11 ' A' ' 55' ' ' ILE . 77.6 mt -52.57 -44.82 66.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' ' O ' ' A' ' 38' ' ' LYS . 15.7 t-20 -65.06 -27.39 68.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . . . . . . . . . 1.4 t -110.92 46.27 1.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.989 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.611 ' HB3' HD11 ' A' ' 10' ' ' LEU . 2.3 m -141.53 127.39 19.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 108.319 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.467 ' O ' HD21 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.67 74.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.952 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.704 ' CE ' HD22 ' A' ' 14' ' ' LEU . 9.8 ttm -73.64 151.23 40.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.572 ' HB2' HD12 ' A' ' 49' ' ' LEU . 3.3 m -130.79 171.58 12.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 110.008 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.556 HD12 ' HG ' ' A' ' 86' ' ' LEU . 11.4 mm -68.38 -60.69 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.525 ' O ' HG23 ' A' ' 52' ' ' THR . 17.5 tm0? -49.36 -45.74 46.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.572 HD12 ' HB2' ' A' ' 46' ' ' SER . 56.2 mt -65.57 -45.43 83.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.518 HD21 ' CD2' ' A' ' 82' ' ' TRP . 0.8 OUTLIER -42.62 -40.69 2.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.939 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 47.3 mt-30 -72.33 -65.22 0.81 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 110.297 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.525 HG23 ' O ' ' A' ' 48' ' ' GLN . 73.1 p -44.36 -40.8 5.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.392 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 75.3 p -82.85 -34.82 26.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.338 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.893 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER 55.11 34.13 21.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 1.058 HD12 ' HB2' ' A' ' 18' ' ' ALA . 1.4 tp -69.63 -20.51 23.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.132 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -56.17 -28.4 54.19 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.535 1.147 . . . . 0.0 111.01 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.893 HG12 ' O ' ' A' ' 54' ' ' ARG . 14.9 p -89.88 -29.31 5.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.318 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.419 ' O ' HG23 ' A' ' 62' ' ' VAL . . . -64.82 -60.57 2.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.69 HG21 ' CH2' ' A' ' 82' ' ' TRP . 90.0 t -48.87 -63.19 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.438 ' O ' ' N ' ' A' ' 63' ' ' ARG . 20.8 t-20 -44.42 -55.13 5.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -37.76 -37.94 0.44 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.491 1.119 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.576 ' O ' ' N ' ' A' ' 66' ' ' CYS . 6.3 t -77.64 -48.05 24.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.466 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 0.2 OUTLIER -51.69 -16.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.421 ' N ' ' C ' ' A' ' 62' ' ' VAL . 0.7 OUTLIER -93.23 -53.82 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.642 ' CD2' HG13 ' A' ' 25' ' ' VAL . 95.6 m-70 -89.78 19.46 4.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.626 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.576 ' N ' ' O ' ' A' ' 62' ' ' VAL . 26.4 p -72.33 -167.33 0.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 108.283 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 55.7 p -178.36 -37.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.007 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -73.72 -168.25 0.56 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . . . . . . . . . 4.7 mmtt -110.1 -62.73 1.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.312 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -58.15 -31.71 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.274 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 16.0 t -72.56 -23.8 21.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.569 HG22 ' SG ' ' A' ' 66' ' ' CYS . 6.9 t -92.72 -50.61 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 3.8 t -44.56 -50.13 9.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.991 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.411 HD12 ' CD1' ' A' ' 34' ' ' LEU . 5.5 mt -60.41 -58.45 8.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.723 ' O ' HD13 ' A' ' 79' ' ' ILE . . . -44.82 -35.6 2.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.459 ' HE3' ' CG1' ' A' ' 72' ' ' VAL . 51.7 mttt -69.42 -59.28 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 24.1 t -47.57 -45.79 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 78.3 mt -58.82 -39.39 81.03 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 109.336 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.723 HD13 ' O ' ' A' ' 75' ' ' ALA . 1.2 mp -68.27 -55.97 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 83' ' ' LYS . 6.1 tttp -54.45 -63.34 1.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' A' ' 80' ' ' LYS . 35.6 m-20 -39.37 -59.2 1.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.774 ' CH2' HG23 ' A' ' 55' ' ' ILE . 54.4 m0 -58.12 -42.54 85.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 108.019 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 80' ' ' LYS . 0.2 OUTLIER -53.44 -21.36 5.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -94.27 -35.0 12.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 110.285 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.437 HD12 ' HD1' ' A' ' 82' ' ' TRP . 13.8 mt -51.6 -43.09 62.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.556 ' HG ' HD12 ' A' ' 47' ' ' ILE . 0.9 OUTLIER -67.29 -44.94 78.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -72.25 85.89 1.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.348 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . . . . . . . . . 17.4 p -85.21 154.23 60.0 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.099 . . . . 0.0 110.011 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 116.4 4.57 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.518 1.799 . . . . 0.0 111.014 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 14.0 ttm-85 -146.33 156.49 43.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.128 . . . . 0.0 110.302 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 4.5 p -105.1 170.34 7.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.411 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 15.3 t -110.44 153.6 24.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 110.419 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.6 123.24 26.37 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 168.26 112.11 0.26 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.497 1.123 . . . . 0.0 111.018 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -164.74 141.45 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 0.752 . . . . 0.0 110.31 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.06 155.16 0.98 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -47.69 125.08 8.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.329 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.1 t -147.45 159.26 43.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.014 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -64.13 111.65 4.33 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.51 1.131 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 176.58 9.73 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.525 1.802 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 87.9 p -128.5 159.09 36.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.976 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 64.89 146.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.979 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.983 179.964 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -162.98 116.51 1.64 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 0.768 . . . . 0.0 110.018 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -171.35 147.88 2.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 109.987 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -128.65 -59.0 0.11 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.3 m -57.16 146.59 27.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 0.734 . . . . 0.0 109.993 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.5 m -46.08 167.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 110.008 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 106.58 81.06 1.38 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.471 1.107 . . . . 0.0 110.993 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -130.71 152.25 50.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.752 . . . . 0.0 110.95 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.89 -62.44 4.02 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.493 1.121 . . . . 0.0 110.969 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.835 HD12 ' OE2' ' A' ' 13' ' ' GLU . 1.0 OUTLIER -59.06 -59.69 5.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.536 0.786 . . . . 0.0 109.27 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.656 ' O ' HD12 ' A' ' 15' ' ' LEU . 18.7 tt0 -38.12 -36.86 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.157 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' LEU . 6.0 mt-10 -72.23 -68.7 0.45 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.835 ' OE2' HD12 ' A' ' 10' ' ' LEU . 4.7 pt-20 -41.27 -33.02 0.33 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.259 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.5 HD22 ' HE1' ' A' ' 45' ' ' MET . 44.3 mt -64.12 -50.71 67.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 11' ' ' GLU . 1.7 mt -61.49 -48.48 80.9 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.103 . . . . 0.0 109.308 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -50.9 -46.52 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ILE . . . . . 0.622 HD12 ' O ' ' A' ' 13' ' ' GLU . 4.5 mt -59.2 -63.69 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.738 ' HB2' HD12 ' A' ' 55' ' ' ILE . . . -39.87 -60.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -44.27 -48.22 9.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HE2' HD11 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -58.07 -51.55 69.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.456 1.097 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 34.6 mt -58.69 -64.55 0.89 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 -38.66 -49.19 1.54 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 110.327 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 ttpt -57.05 -60.14 4.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.332 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.426 ' CE ' HD12 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -43.15 -49.67 6.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.985 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.591 HG13 ' CD2' ' A' ' 65' ' ' HIS . 62.0 t -63.98 -49.16 82.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -51.6 -45.29 63.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.015 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.7 mtt85 -86.13 10.92 13.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.74 68.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' THR . 0.0 OUTLIER -133.19 -62.13 0.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' LYS . 81.4 p 36.77 81.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 110.405 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.2 tm-20 -110.71 -43.12 3.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.303 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -114.97 51.85 0.69 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.441 1.088 . . . . 0.0 110.977 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -80.87 -37.13 30.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 0.769 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.413 ' HA ' HD12 ' A' ' 37' ' ' LEU . 13.6 tp -44.37 -65.52 0.51 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.347 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -39.58 -51.06 2.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.252 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.6 HD11 ' HE2' ' A' ' 20' ' ' LYS . 17.3 mt -59.34 -54.26 48.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.561 ' HB2' HD23 ' A' ' 74' ' ' LEU . 6.3 mt -54.3 -43.91 71.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.361 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.408 ' HA ' HD21 ' A' ' 74' ' ' LEU . 21.9 mttt -48.92 -68.44 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.936 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 42' ' ' SER . 0.3 OUTLIER -40.15 -58.23 1.51 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.552 HD11 HD11 ' A' ' 55' ' ' ILE . 83.9 mt -45.01 -54.37 6.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' ASN . . . . . 0.422 ' N ' HD21 ' A' ' 78' ' ' LEU . 52.9 t30 -52.04 -34.75 44.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 39' ' ' LYS . 1.7 t -103.01 44.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 110.015 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.56 ' HB3' HD11 ' A' ' 10' ' ' LEU . 53.8 m -138.94 138.04 36.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 108.275 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.42 74.0 3.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.256 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' MET . . . . . 0.669 ' CE ' HG21 ' A' ' 55' ' ' ILE . 59.5 tpp -68.03 153.85 42.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' SER . . . . . 0.525 ' O ' HD12 ' A' ' 50' ' ' LEU . 9.8 m -139.55 172.34 12.95 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.133 . . . . 0.0 109.995 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.461 ' CG1' ' HB3' ' A' ' 85' ' ' LEU . 74.6 mt -68.3 -56.0 14.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.311 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.844 ' O ' HG23 ' A' ' 52' ' ' THR . 0.1 OUTLIER -51.86 -44.89 63.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 110.318 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.499 HD23 ' OE2' ' A' ' 11' ' ' GLU . 70.9 mt -68.46 -44.0 75.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 46' ' ' SER . 0.4 OUTLIER -52.02 -23.06 4.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' GLN . . . . . . . . . . . . . 50.0 mt-30 -89.87 -49.24 6.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.324 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.844 HG23 ' O ' ' A' ' 48' ' ' GLN . 33.9 p -64.04 -47.82 78.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.584 1.177 . . . . 0.0 110.427 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 69.4 p -77.21 -27.35 53.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 110.405 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' ARG . . . . . 0.713 ' O ' HG12 ' A' ' 57' ' ' VAL . 0.2 OUTLIER 50.64 33.61 8.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . 0.738 HD12 ' HB2' ' A' ' 18' ' ' ALA . 2.2 tp -68.05 -28.52 41.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -48.89 -48.85 30.0 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.958 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.713 HG12 ' O ' ' A' ' 54' ' ' ARG . 14.5 p -70.61 -28.62 35.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 109.253 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.421 ' HB3' ' O ' ' A' ' 55' ' ' ILE . . . -66.51 -63.67 1.02 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.637 HG21 ' CH2' ' A' ' 82' ' ' TRP . 55.8 t -47.37 -63.08 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 59' ' ' VAL . 29.2 t-20 -39.72 -57.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 109.352 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -39.05 -51.58 2.69 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . 0.566 ' O ' ' N ' ' A' ' 66' ' ' CYS . 61.1 t -57.46 -47.53 84.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.519 0.776 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.505 ' HG3' ' HB3' ' A' ' 75' ' ' ALA . 6.2 mtp180 -56.58 -11.72 1.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 110.34 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.66 -56.94 2.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.591 ' CD2' HG13 ' A' ' 25' ' ' VAL . 89.9 m-70 -89.86 18.64 5.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 109.639 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.589 ' HB2' HG23 ' A' ' 72' ' ' VAL . 6.9 p -65.61 173.47 2.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.123 . . . . 0.0 108.297 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' A' ' 66' ' ' CYS . 0.3 OUTLIER 166.4 39.55 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.097 . . . . 0.0 109.96 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . 0.522 ' O ' ' N ' ' A' ' 70' ' ' GLU . 0.2 OUTLIER -137.96 7.87 2.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.411 ' O ' ' HB ' ' A' ' 72' ' ' VAL . 4.6 mtmm 60.67 -78.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.522 ' N ' ' O ' ' A' ' 68' ' ' ASP . 2.3 mp0 -52.26 -29.73 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 110.284 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 12.0 t -73.17 -16.89 17.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.589 HG23 ' HB2' ' A' ' 66' ' ' CYS . 6.2 t -91.71 -51.51 11.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -40.74 -53.82 2.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 0.0 110.017 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . 0.561 HD23 ' HB2' ' A' ' 37' ' ' LEU . 1.8 tp -59.45 -63.51 1.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . 0.505 ' HB3' ' HG3' ' A' ' 63' ' ' ARG . . . -38.31 -41.09 0.59 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.477 ' HG2' ' CZ ' ' A' ' 63' ' ' ARG . 3.9 mttm -65.08 -57.52 8.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 32.2 t -47.96 -41.69 9.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.422 HD21 ' N ' ' A' ' 41' ' ' ASN . 66.1 mt -62.79 -33.47 75.25 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.513 ' CD1' HG12 ' A' ' 59' ' ' VAL . 1.1 mp -74.29 -45.93 45.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.266 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' A' ' 83' ' ' LYS . 0.6 OUTLIER -67.23 -64.56 0.83 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' ASN . . . . . . . . . . . . . 79.2 m-20 -40.81 -55.95 2.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' TRP . . . . . 0.637 ' CH2' HG21 ' A' ' 59' ' ' VAL . 44.9 m0 -57.6 -42.66 83.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 107.98 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 80' ' ' LYS . 0.1 OUTLIER -37.09 -56.03 0.92 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.425 ' C ' ' O ' ' A' ' 83' ' ' LYS . 87.5 mtt180 -36.81 -56.83 0.83 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 0.0 110.297 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.492 HD22 ' CD1' ' A' ' 50' ' ' LEU . 8.6 mp -40.05 -55.14 2.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.344 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.466 ' O ' ' C ' ' A' ' 87' ' ' ASP . 1.0 OUTLIER -74.95 -61.36 1.91 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 109.301 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.466 ' C ' ' O ' ' A' ' 86' ' ' LEU . 6.0 p-10 35.25 37.01 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' SER . . . . . 0.435 ' N ' ' O ' ' A' ' 86' ' ' LEU . 1.5 m -74.22 149.55 87.07 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.044 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 160.27 40.5 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.502 1.791 . . . . 0.0 111.033 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -127.0 142.53 51.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 110.323 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 25.5 p -80.88 83.12 6.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.391 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 5.6 m -58.71 -60.71 3.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.404 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.62 152.5 15.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . -106.97 -127.54 5.8 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.12 . . . . 0.0 111.004 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -53.44 -60.1 3.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 110.294 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -160.05 -55.81 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.254 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 39.26 83.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.284 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -175.86 155.25 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.991 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -81.02 -179.44 53.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.477 1.111 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.84 34.35 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.463 1.77 . . . . 0.0 111.026 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -132.08 168.06 18.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.012 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 20.7 p -149.56 159.7 44.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.001 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.493 1.12 . . . . 0.0 110.998 179.971 . . . . . . . . 0 0 . 1 stop_ save_