data_2dah_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 2dah _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 ' 9' ' ' PHE . . . . . 0.404 ' CE1' ' HA2' ' A' ' 36' ' ' GLY . 57.9 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.521 0.201 . . . . 0.0 111.002 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 2.8 tt0 -81.41 -74.41 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.409 ' N ' ' CG ' ' A' ' 10' ' ' GLN . 85.9 t -41.48 -54.26 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.451 ' HB3' ' CG2' ' A' ' 38' ' ' VAL . 5.8 mp0 -52.75 -42.1 64.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.416 ' N ' ' O ' ' A' ' 10' ' ' GLN . 12.9 mt -67.23 -44.93 78.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -40.35 -65.27 0.42 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.305 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -48.15 -58.89 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 37.3 mt -45.02 -52.73 8.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -46.56 -45.99 19.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -46.18 88.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.2 mmm -55.61 -20.34 13.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.79 18.32 10.18 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.448 1.093 . . . . 0.0 110.998 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 15.0 m-85 -87.48 71.64 9.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 0.78 . . . . 0.0 111.01 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.41 ' N ' HD12 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -83.22 52.22 2.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.258 -179.936 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -141.37 51.22 1.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -46.86 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -47.64 -51.59 20.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.03 -51.39 25.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.122 . . . . 0.0 109.339 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.9 m-20 -47.2 -49.06 23.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.94 -69.84 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 45.3 mm-40 -39.05 -52.89 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.09 -51.5 69.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.8 mt -54.67 -39.13 67.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 21.7 mt -63.31 -47.98 89.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.78 -58.01 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 60.7 p -62.09 -46.35 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.49 26.85 3.53 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.488 1.117 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.404 ' HA2' ' CE1' ' A' ' 9' ' ' PHE . . . 112.49 -29.51 8.21 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -48.82 129.4 16.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.451 ' CG2' ' HB3' ' A' ' 12' ' ' GLN . 91.0 t -90.35 -58.16 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 17.2 t0 -41.97 -53.16 3.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.92 -56.42 21.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -44.31 -54.59 5.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 63.3 t -45.47 -54.11 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -52.12 -30.85 28.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.349 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 41' ' ' ALA . 0.6 OUTLIER -83.19 -57.67 3.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.5 mt -44.13 -49.74 8.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 51.7 mtp180 -53.49 -54.89 30.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.273 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.7 mt-30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.951 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.496 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 30.6 m-85 . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.518 0.199 . . . . 0.0 110.959 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 -93.39 -70.57 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.29 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -43.51 -42.31 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.444 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 9.6 mp0 -67.6 -47.81 68.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.496 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 21.1 mt -61.84 -27.83 69.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -79.88 -56.68 4.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -55.33 -38.5 68.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.261 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.489 HD23 ' CD2' ' A' ' 21' ' ' PHE . 66.9 mt -66.66 -49.29 66.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.495 ' NH1' ' NH2' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -43.5 -46.9 7.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.307 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.68 -51.24 70.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.468 ' CE ' HG23 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -50.52 -23.63 2.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.06 21.14 6.42 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.534 1.146 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.489 ' CD2' HD23 ' A' ' 16' ' ' LEU . 39.1 m-85 -90.97 75.25 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 0.788 . . . . 0.0 111.033 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.87 48.3 1.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -140.32 60.67 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.495 ' NH2' ' NH1' ' A' ' 17' ' ' ARG . 9.5 mtt180 -42.89 -58.17 2.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.96 -51.27 1.79 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.7 -50.49 43.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 63.6 m-20 -47.82 -50.57 25.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.87 -68.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 24.0 mm-40 -40.98 -53.32 2.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.85 -53.86 51.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.4 mt -55.23 -43.39 74.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.269 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 27.8 mt -56.7 -48.55 80.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -56.29 -59.79 4.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.6 p -54.68 -43.79 72.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.352 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.59 31.74 2.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.444 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 88.85 46.56 4.48 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 7.8 t70 -127.17 140.98 51.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 0.795 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 45.7 t -88.59 -61.25 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -41.6 -52.77 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -61.54 -51.41 68.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.099 . . . . 0.0 109.262 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.47 -57.31 9.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . 0.468 HG23 ' CE ' ' A' ' 19' ' ' MET . 71.8 t -45.11 -52.51 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -50.5 -35.25 28.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.324 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 7.0 mptt -82.54 -60.99 2.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 23.5 mt -41.19 -42.49 2.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -63.18 -57.02 11.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 110.356 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.43 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 29.8 m-85 . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.547 0.213 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -93.2 -72.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 43.7 t -40.71 -43.28 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -66.55 -49.87 65.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.43 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 19.2 mt -59.57 -29.1 67.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.253 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -79.14 -63.12 1.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.352 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -52.09 -45.78 64.98 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.456 HD21 ' CG1' ' A' ' 38' ' ' VAL . 39.7 mt -56.56 -48.88 76.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.62 -44.25 12.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.97 -42.16 97.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.987 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.446 ' CE ' HG22 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -61.12 -13.2 15.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 110.995 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.22 19.64 9.29 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.482 1.114 . . . . 0.0 111.044 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.437 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 38.8 m-85 -100.3 81.23 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 0.786 . . . . 0.0 111.022 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.536 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.8 31.45 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.417 1.073 . . . . 0.0 109.287 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -123.31 82.42 2.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -45.98 89.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -46.28 -52.37 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.296 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.32 -53.49 14.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.421 ' CB ' HD22 ' A' ' 13' ' ' LEU . 76.8 m-20 -45.06 -45.48 10.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.5 -70.99 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.359 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 21.9 mm-40 -42.83 -54.77 3.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.092 . . . . 0.0 110.31 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.96 -51.04 67.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 14.3 mt -57.21 -42.2 80.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 23.6 mt -56.63 -51.75 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.267 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -47.8 -58.66 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 65.3 p -61.68 -43.44 98.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 110.368 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 107.09 35.1 2.8 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.519 1.137 . . . . 0.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 84.51 67.35 1.43 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.492 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 24.8 t0 -148.37 115.89 6.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.456 ' CG1' HD21 ' A' ' 16' ' ' LEU . 53.6 t -64.66 -55.46 21.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -48.47 -58.28 4.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -59.86 -51.74 68.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -48.43 -52.23 23.1 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . 0.446 HG22 ' CE ' ' A' ' 19' ' ' MET . 52.9 t -48.34 -54.93 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -47.05 -37.43 9.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.263 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.36 -59.79 2.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.437 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 18.6 mt -43.9 -47.07 8.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 -56.35 -57.82 10.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 19.4 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.49 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 33.6 m-85 . . . . . 0 N--CA 1.454 -0.268 0 CA-C-O 120.525 0.202 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 14' ' ' GLU . 4.5 tt0 -87.18 -72.68 0.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.09 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.6 t -41.06 -49.83 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.445 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 6.7 mp0 -59.43 -44.34 92.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.143 . . . . 0.0 110.282 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.49 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 22.5 mt -67.33 -26.01 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.3 tt0 -77.74 -56.05 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.278 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -57.24 -39.47 75.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.271 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.472 HD23 ' CD2' ' A' ' 21' ' ' PHE . 70.3 mt -65.83 -53.31 41.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.253 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -40.95 -43.69 2.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 110.305 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.53 78.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.17 -21.76 5.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 110.974 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.82 18.99 8.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.472 ' CD2' HD23 ' A' ' 16' ' ' LEU . 38.6 m-85 -91.13 73.96 6.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 0.74 . . . . 0.0 111.003 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.402 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.33 51.71 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.4 t-20 -136.7 57.95 1.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.467 ' HG3' ' CD2' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.91 -61.16 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.321 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -39.06 -58.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.79 -56.67 17.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -42.43 -50.22 5.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.42 -70.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 6.3 mm-40 -41.09 -54.22 2.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.67 -50.65 65.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.42 HD21 ' N ' ' A' ' 37' ' ' ASP . 8.3 mt -56.76 -50.0 73.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.467 HG13 ' CE2' ' A' ' 9' ' ' PHE . 12.8 mt -50.74 -41.25 20.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.09 -41.67 97.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 36' ' ' GLY . 72.8 p -91.84 35.56 0.97 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 40.81 28.08 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 85.28 63.97 1.55 Allowed Glycine 0 CA--C 1.531 1.058 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.42 ' N ' HD21 ' A' ' 31' ' ' LEU . 10.9 t0 -126.61 145.01 50.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 0.788 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 43.1 t -90.91 -60.87 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 109.253 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -45.03 -58.15 3.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.349 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.99 -48.35 78.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.404 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -52.87 -56.79 13.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 79.4 t -45.47 -54.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -49.29 -31.91 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.335 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.404 ' N ' ' O ' ' A' ' 41' ' ' ALA . 17.1 mttm -85.92 -59.84 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 51.0 mt -44.42 -42.59 7.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 44.6 mtt180 -54.79 -54.45 42.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.449 1.093 . . . . 0.0 110.322 179.974 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.496 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 38.3 m-85 . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.533 0.206 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -87.78 -72.76 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 61.5 t -41.56 -46.23 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.9 mp0 -63.04 -44.8 94.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.296 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.496 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 20.9 mt -66.15 -26.98 67.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -80.76 -56.93 3.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 14.8 mt-30 -56.59 -41.38 76.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.539 HD23 ' CD2' ' A' ' 21' ' ' PHE . 78.3 mt -63.24 -52.18 63.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.1 ttt-85 -40.64 -42.9 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.16 -45.61 91.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.434 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -58.23 -16.05 12.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.133 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.0 26.34 6.09 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.566 1.166 . . . . 0.0 110.993 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.539 ' CD2' HD23 ' A' ' 16' ' ' LEU . 39.0 m-85 -99.66 80.76 2.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 0.764 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.541 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -93.5 40.94 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.133 . . . . 0.0 109.306 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -130.79 59.45 1.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -40.04 -54.93 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -41.38 -56.79 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.328 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.89 -52.74 47.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 65.1 m-20 -44.48 -48.89 10.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.82 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 89.4 mm-40 -41.17 -54.76 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.95 -44.97 74.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.6 mt -62.74 -49.39 75.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 11.6 mt -52.0 -42.81 35.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.38 -45.34 94.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.6 p -90.22 22.18 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.549 1.156 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 42.89 58.46 3.65 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 0.0 110.979 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 59.86 78.18 0.15 Allowed Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.488 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 40.1 t0 -147.48 120.83 9.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 0.769 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.468 HG13 ' CD2' ' A' ' 16' ' ' LEU . 88.8 t -75.06 -60.54 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -41.44 -53.05 3.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 43' ' ' GLU . . . -65.52 -61.13 2.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.488 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -40.45 -45.52 2.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 96.4 t -55.67 -50.53 66.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 40' ' ' ALA . 12.2 mm-40 -50.22 -34.39 22.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 52.1 mt -41.59 -40.33 1.86 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.155 . . . . 0.0 109.256 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 20.8 mtp180 -59.75 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.99 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.501 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 31.3 m-85 . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.481 0.181 . . . . 0.0 111.004 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.8 tt0 -84.85 -72.7 0.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 39.7 t -40.61 -56.36 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.448 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 4.9 mt-30 -52.88 -41.9 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 23.1 mt -70.89 -25.28 62.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.414 ' N ' ' O ' ' A' ' 10' ' ' GLN . 1.5 tt0 -77.04 -55.29 5.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 32.4 mt-30 -56.86 -43.38 81.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.452 HD22 ' CD2' ' A' ' 21' ' ' PHE . 84.9 mt -60.88 -54.16 48.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.91 -39.47 0.84 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.325 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -47.3 72.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.971 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.449 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -53.1 -21.18 4.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 111.033 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.02 27.0 5.02 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.452 ' CD2' HD22 ' A' ' 16' ' ' LEU . 39.2 m-85 -99.82 76.55 1.97 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.769 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.521 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.71 50.44 2.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.412 ' O ' ' C ' ' A' ' 24' ' ' ARG . 2.0 t30 -145.48 52.67 1.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.4 OUTLIER -38.03 -48.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -38.69 -50.25 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.71 -52.02 16.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.418 ' CB ' HD21 ' A' ' 13' ' ' LEU . 61.3 m-20 -45.68 -46.34 14.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -55.76 -68.44 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 34.0 mm-40 -40.08 -51.64 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.246 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.43 -54.53 45.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.8 mt -52.33 -41.6 63.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 22.0 mt -58.77 -46.61 90.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.48 -57.57 12.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 109.242 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 68.9 p -56.48 -45.67 80.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 110.404 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.94 31.7 2.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.448 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 89.19 50.71 3.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 3.8 t70 -124.28 143.81 50.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 46.2 t -91.0 -59.91 2.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -50.51 -55.23 16.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.0 -46.05 78.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -54.9 -50.54 68.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 51.5 t -50.91 -53.0 15.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -49.66 -32.1 12.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.332 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 12.5 mttm -84.94 -58.44 2.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 34.8 mt -45.92 -46.0 15.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.317 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 74.7 mtt-85 -57.97 -53.84 53.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 110.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.0 mm-40 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 110.294 -179.991 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 49.9 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.55 0.214 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.0 tt0 -84.91 -72.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 110.272 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.7 t -40.88 -51.88 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -56.47 -47.31 79.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.8 mt -62.25 -35.01 77.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.9 -55.98 5.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.7 mt-30 -54.67 -44.41 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.277 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.548 HD22 ' CD2' ' A' ' 21' ' ' PHE . 75.9 mt -61.68 -52.12 65.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.3 ttt180 -39.11 -43.17 1.01 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.457 1.098 . . . . 0.0 110.356 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.51 -48.52 77.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.428 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -53.19 -20.01 3.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.34 24.5 6.77 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.486 1.116 . . . . 0.0 111.022 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.548 ' CD2' HD22 ' A' ' 16' ' ' LEU . 41.0 m-85 -95.98 72.75 2.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 0.787 . . . . 0.0 110.97 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -84.12 51.14 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.418 ' ND2' ' HB1' ' A' ' 26' ' ' ALA . 9.8 t-20 -141.95 57.04 1.48 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.0 mtm180 -39.78 -55.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 110.313 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.88 -49.82 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.336 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . 0.418 ' HB1' ' ND2' ' A' ' 23' ' ' ASN . . . -72.82 -51.8 17.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.318 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 71.7 m-20 -45.99 -44.46 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.255 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -58.8 -70.62 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 78.1 mm-40 -40.97 -53.2 3.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.51 -51.11 70.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.3 mt -56.02 -43.67 77.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 19.8 mt -56.09 -52.21 53.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -48.94 -59.17 3.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.2 p -59.45 -42.81 92.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 110.384 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 108.56 31.94 3.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 111.004 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.63 62.17 1.48 Allowed Glycine 0 CA--C 1.529 0.966 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.488 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 5.0 t0 -141.95 121.61 13.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 0.735 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.455 HG12 ' CD2' ' A' ' 16' ' ' LEU . 84.9 t -72.34 -59.04 3.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.43 -58.47 3.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -58.07 -50.52 73.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.488 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -49.96 -53.63 25.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . 0.4 HG21 ' CE ' ' A' ' 19' ' ' MET . 50.9 t -46.05 -53.19 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -47.96 -39.39 19.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.77 -59.84 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.5 mt -40.82 -44.94 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.4 mtt-85 -60.1 -55.61 31.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.988 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.422 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 33.2 m-85 . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.543 0.211 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.7 tt0 -79.12 -71.9 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.8 t -41.03 -45.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.294 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.445 ' CG ' ' CG2' ' A' ' 38' ' ' VAL . 14.6 mp0 -63.58 -48.93 75.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.422 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 19.8 mt -60.53 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.04 -55.69 4.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -58.71 -46.44 87.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 12.7 mt -54.68 -53.21 57.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -40.49 -47.66 2.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 110.255 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.49 -46.48 89.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.019 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 4.2 mmm -56.21 -17.65 8.04 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.99 22.98 7.63 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 27.6 m-85 -94.8 74.18 3.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 0.771 . . . . 0.0 111.005 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.45 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.41 48.54 1.64 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -141.93 58.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.27 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.5 mtt180 -38.98 -51.94 1.8 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -39.54 -62.73 0.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.91 -53.87 49.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 61.9 m-20 -42.29 -46.73 4.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.92 -69.2 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 34.8 mm-40 -41.84 -54.67 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.68 -52.77 58.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.7 mt -56.37 -37.96 70.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.6 mt -64.03 -46.58 93.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.42 -56.71 15.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.9 p -60.52 -49.09 78.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.415 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 117.48 34.06 1.24 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.2 50.26 3.71 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.441 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 23.3 t0 -131.1 138.48 49.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.445 ' CG2' ' CG ' ' A' ' 12' ' ' GLN . 56.3 t -87.68 -61.93 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 38' ' ' VAL . 34.6 t70 -40.55 -51.49 2.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -66.1 -57.18 8.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -43.34 -46.39 6.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 56.0 t -52.96 -52.43 28.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -51.33 -31.07 20.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.275 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 30.6 mt -42.91 -44.71 4.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.93 -59.81 4.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.995 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.438 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 20.9 m-85 . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.477 0.179 . . . . 0.0 110.988 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -87.44 -72.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 83.8 t -40.89 -51.89 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -57.07 -47.58 80.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.438 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 17.8 mt -62.52 -30.91 71.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -73.59 -54.32 8.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -56.08 -42.7 77.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.299 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.54 HD23 ' CD2' ' A' ' 21' ' ' PHE . 98.1 mt -64.2 -52.99 56.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 18.6 ttt180 -38.89 -44.02 1.01 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.65 -51.18 68.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 110.005 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.437 ' CE ' ' CG2' ' A' ' 42' ' ' VAL . 0.0 OUTLIER -49.53 -25.48 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.04 17.26 9.05 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.0 111.014 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.54 ' CD2' HD23 ' A' ' 16' ' ' LEU . 40.8 m-85 -88.53 72.57 8.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 111.013 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -83.19 52.35 2.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.406 ' ND2' ' HB1' ' A' ' 26' ' ' ALA . 10.2 t-20 -134.45 62.6 1.64 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.137 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.94 -61.09 0.78 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -41.44 -63.07 0.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.282 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . 0.406 ' HB1' ' ND2' ' A' ' 23' ' ' ASN . . . -55.96 -57.5 11.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -43.24 -56.2 3.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -47.58 -67.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -44.24 -58.33 2.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.4 -47.25 56.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.2 mt -60.04 -52.75 64.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 15.0 mt -47.83 -41.93 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.03 -43.19 93.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' GLY . 67.9 p -90.15 38.1 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.414 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.58 31.31 0.12 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.541 1.151 . . . . 0.0 110.979 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 78.71 66.31 1.73 Allowed Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.46 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 27.6 t0 -129.49 148.04 51.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 0.733 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 47.8 t -90.99 -53.52 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -51.58 -67.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -49.42 -45.62 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.46 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -54.51 -59.11 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . 0.437 ' CG2' ' CE ' ' A' ' 19' ' ' MET . 42.7 t -43.39 -55.49 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -47.22 -34.59 6.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.105 . . . . 0.0 110.322 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 6.5 mptt -84.72 -63.23 1.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.2 mt -41.6 -33.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 57.2 mtp180 -66.28 -52.15 50.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.992 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.504 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 36.7 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.493 0.187 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.6 tt0 -86.54 -73.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.311 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.8 t -40.14 -50.57 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.433 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 5.7 mp0 -58.63 -45.2 89.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.504 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 20.7 mt -65.79 -27.88 68.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.36 -55.07 6.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 -56.32 -39.35 72.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.569 HD22 ' CD2' ' A' ' 21' ' ' PHE . 71.2 mt -67.18 -46.09 74.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.4 ttt85 -47.34 -48.19 25.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -58.15 -48.36 80.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 110.015 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.25 5.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.42 25.55 6.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.569 ' CD2' HD22 ' A' ' 16' ' ' LEU . 27.8 m-85 -94.13 71.97 3.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 0.0 111.016 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -83.81 51.44 2.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.319 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.407 ' O ' ' C ' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -135.68 57.34 1.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.407 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.17 -62.66 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.286 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -38.89 -52.65 1.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.294 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . 0.407 ' HB1' ' ND2' ' A' ' 23' ' ' ASN . . . -68.99 -55.83 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.4 ' CB ' HD21 ' A' ' 13' ' ' LEU . 57.7 m-20 -43.22 -47.47 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.43 ' CD2' HD13 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.84 -68.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 24.5 mm-40 -38.96 -55.34 1.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.347 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.18 -53.3 52.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.0 mt -57.65 -37.5 73.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.43 HD13 ' CD2' ' A' ' 28' ' ' LEU . 26.2 mt -64.45 -48.74 83.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.59 -56.97 14.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.4 p -59.23 -48.92 79.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.366 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.76 31.72 2.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.433 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 91.53 46.48 3.74 Favored Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.478 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 2.5 t70 -122.9 137.0 55.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 0.0 109.263 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 52.1 t -88.28 -60.71 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t0 -43.94 -55.73 4.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.247 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -60.7 -52.09 66.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -48.38 -44.41 34.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 74.6 t -56.6 -51.82 61.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -48.05 -39.8 21.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.75 -59.49 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.546 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.4 mt -40.51 -44.67 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . 0.413 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 10.5 mtp-105 -61.04 -54.86 39.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.264 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 8.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.482 ' CD1' ' HB3' ' A' ' 31' ' ' LEU . 44.6 m-85 . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.518 0.199 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -87.79 -74.05 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 73.2 t -40.41 -39.66 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.467 ' CG ' HD23 ' A' ' 31' ' ' LEU . 8.4 mp0 -69.49 -50.34 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.418 HD11 ' CD ' ' A' ' 24' ' ' ARG . 15.7 mt -57.51 -34.69 69.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -72.29 -53.45 12.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -60.9 -39.32 88.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.0 110.347 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.494 HD22 ' CD2' ' A' ' 21' ' ' PHE . 83.2 mt -65.18 -46.39 81.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.5 ttt180 -47.0 -44.41 20.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.98 -41.27 99.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 5.7 mtt -62.28 -13.08 24.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.976 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 99.33 21.97 13.9 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.507 1.129 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.494 ' CD2' HD22 ' A' ' 16' ' ' LEU . 22.2 m-85 -96.11 77.62 3.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 0.742 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.522 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.27 46.7 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -135.9 88.53 2.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.418 ' CD ' HD11 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -61.2 -53.85 51.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -45.18 -46.01 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 110.247 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.0 -56.21 4.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.406 ' CB ' HD23 ' A' ' 13' ' ' LEU . 96.1 m-20 -44.85 -39.78 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.402 ' CD2' HD13 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -64.41 -70.18 0.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 8.5 mm-40 -39.23 -51.48 1.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.67 -52.41 65.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.482 ' HB3' ' CD1' ' A' ' 9' ' ' PHE . 14.7 mt -57.96 -33.75 69.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.402 HD13 ' CD2' ' A' ' 28' ' ' LEU . 31.7 mt -70.46 -56.49 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.86 -50.63 10.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 39.2 p -70.64 -49.46 47.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.51 31.86 2.47 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 90.47 59.71 1.43 Allowed Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 50.2 t0 -142.39 104.02 4.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 0.773 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.459 ' CG2' ' CG ' ' A' ' 12' ' ' GLN . 98.8 t -60.79 -42.63 93.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -52.63 -65.78 0.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -55.6 -50.58 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -48.26 -53.22 17.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 13.2 t -49.43 -52.0 12.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.368 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -52.0 -27.76 14.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.4 mttm -88.93 -58.38 2.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.437 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 24.8 mt -45.08 -37.95 4.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.2 mtp180 -61.18 -53.99 49.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 110.263 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.457 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 25.5 m-85 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.514 0.197 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -76.86 -71.05 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 38.9 t -40.48 -54.23 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.439 ' CB ' HD21 ' A' ' 31' ' ' LEU . 4.5 mt-30 -55.61 -46.42 77.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.457 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 25.6 mt -64.78 -23.2 67.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.085 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -79.93 -58.13 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -54.14 -36.36 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.447 HD23 ' CD2' ' A' ' 21' ' ' PHE . 77.8 mt -65.01 -51.96 58.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.91 -42.39 2.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.249 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.91 -45.27 90.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.019 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.46 ' CE ' HG22 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -57.85 -15.74 9.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 111.019 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.31 19.6 8.33 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.537 1.148 . . . . 0.0 110.978 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.447 ' CD2' HD23 ' A' ' 16' ' ' LEU . 43.6 m-85 -98.58 81.38 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.532 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.71 32.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -179.951 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -119.76 78.12 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.75 -59.46 3.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -44.53 -63.59 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.246 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -54.42 -55.82 24.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.403 ' HB2' ' CD2' ' A' ' 13' ' ' LEU . 77.0 m-20 -45.74 -55.93 5.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.433 HD22 ' CD1' ' A' ' 32' ' ' ILE . 0.3 OUTLIER -49.28 -65.63 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 34.0 mm-40 -39.01 -53.06 1.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.267 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.32 -50.99 71.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.439 HD21 ' CB ' ' A' ' 12' ' ' GLN . 6.0 mt -58.78 -32.53 69.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.433 ' CD1' HD22 ' A' ' 28' ' ' LEU . 31.0 mt -71.06 -43.66 75.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.84 -51.43 69.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 64.2 p -64.29 -50.08 69.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.399 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 116.11 36.6 1.11 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.504 1.127 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.436 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 87.74 39.16 7.21 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 35.8 t0 -121.0 138.18 54.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 0.0 109.271 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.447 HG11 ' CD2' ' A' ' 16' ' ' LEU . 75.0 t -87.21 -63.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -41.32 -49.36 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -62.8 -53.53 52.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -46.44 -52.53 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . 0.46 HG22 ' CE ' ' A' ' 19' ' ' MET . 40.0 t -46.79 -54.79 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -48.21 -35.9 12.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 110.324 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.7 mptt -81.56 -62.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.427 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 21.2 mt -41.31 -43.59 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.8 mtt180 -59.82 -54.04 50.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 110.273 -179.993 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.434 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 43.4 m-85 . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.518 0.199 . . . . 0.0 110.968 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.413 ' HG3' ' N ' ' A' ' 11' ' ' VAL . 16.8 tp60 -83.86 -69.57 0.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.413 ' N ' ' HG3' ' A' ' 10' ' ' GLN . 43.9 t -44.32 -61.66 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.458 ' HA ' ' CG2' ' A' ' 38' ' ' VAL . 4.4 mt-30 -46.6 -41.21 14.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.453 HD13 ' CD ' ' A' ' 24' ' ' ARG . 13.7 mt -67.16 -42.75 83.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -45.21 -70.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.4 mt-30 -45.48 -59.34 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 69.4 mt -45.48 -53.33 9.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -46.73 -51.16 16.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 47.0 t -57.26 -49.95 74.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.032 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mmm -51.91 -21.8 3.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 111.023 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.2 22.28 7.97 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -89.91 73.15 7.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 0.749 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.403 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -82.93 52.56 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.28 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -133.7 52.16 2.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.453 ' CD ' HD13 ' A' ' 13' ' ' LEU . 0.3 OUTLIER -38.62 -60.49 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -40.15 -53.85 2.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.36 -56.78 7.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.2 m-20 -42.23 -47.28 4.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.33 -69.98 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 7.8 mm-40 -41.23 -59.44 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.298 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -49.44 -54.49 17.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.432 ' CD2' ' HB3' ' A' ' 12' ' ' GLN . 5.9 mt -51.41 -46.9 63.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.425 ' CG1' ' CE2' ' A' ' 9' ' ' PHE . 11.9 mt -58.16 -43.59 85.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.91 -28.15 69.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 21.0 p -102.65 25.5 9.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 110.413 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 41.48 40.23 2.7 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.486 1.116 . . . . 0.0 111.018 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 71.66 76.26 0.6 Allowed Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 7.2 t0 -144.86 116.99 8.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.458 ' CG2' ' HA ' ' A' ' 12' ' ' GLN . 52.7 t -67.54 -64.77 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.265 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 38' ' ' VAL . 3.7 t70 -40.46 -48.53 2.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -67.99 -60.95 2.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -40.98 -46.99 2.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 94.6 t -55.13 -51.73 51.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -51.62 -32.23 28.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 110.34 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 45' ' ' LEU . 13.8 mttm -83.82 -62.55 1.54 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 44' ' ' LYS . 39.1 mt -40.43 -40.63 1.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 -58.62 -56.5 21.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 110.282 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 179.973 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 42.4 m-85 . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.524 0.202 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.1 tt0 -85.27 -73.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.269 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.7 t -40.26 -50.02 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -58.33 -48.1 81.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.323 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.427 HD23 ' CB ' ' A' ' 27' ' ' ASN . 15.3 mt -60.86 -35.77 77.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -68.59 -55.26 12.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -56.46 -42.96 79.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.271 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 19' ' ' MET . 41.5 mt -63.42 -53.17 56.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 11.4 ttt85 -42.97 -42.26 3.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.7 -40.46 96.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -65.52 -14.57 61.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 111.0 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 100.36 29.04 6.87 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.5 1.125 . . . . 0.0 110.978 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 20.2 m-85 -100.04 75.35 1.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 0.782 . . . . 0.0 110.952 -179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.528 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -87.24 49.94 1.91 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 18.3 t-20 -131.14 59.6 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.66 -55.54 1.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -46.37 -53.52 10.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.28 -56.95 7.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.427 ' CB ' HD23 ' A' ' 13' ' ' LEU . 62.2 m-20 -43.91 -47.84 8.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.2 -71.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 35.3 mm-40 -41.87 -54.93 3.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.61 -46.25 70.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.148 . . . . 0.0 109.263 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 14.8 mt -64.44 -36.1 83.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.256 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.1 mt -68.33 -49.58 65.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.305 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.19 -59.22 4.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 69.8 p -61.72 -47.96 82.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.448 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 113.02 28.21 3.45 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 94.24 58.05 1.25 Allowed Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 6.4 t0 -134.77 103.94 5.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.332 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.406 ' CG1' HD22 ' A' ' 16' ' ' LEU . 53.6 t -63.17 -56.35 17.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -47.71 -55.28 9.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -62.07 -53.35 56.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -47.19 -50.08 21.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . 0.437 HG23 ' CE ' ' A' ' 19' ' ' MET . 71.6 t -49.83 -54.42 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -48.15 -34.9 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.31 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.5 mptt -82.61 -62.82 1.51 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 25.1 mt -40.73 -41.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.9 mtt-85 -58.2 -54.19 49.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 13.1 mt-30 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 179.995 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.424 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 43.0 m-85 . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.539 0.209 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -83.12 -71.9 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.299 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.5 t -41.12 -49.87 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -58.87 -49.25 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.424 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 17.6 mt -59.5 -31.66 69.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -72.91 -56.79 4.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -57.97 -38.32 75.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.539 HD21 ' CD2' ' A' ' 21' ' ' PHE . 80.4 mt -66.4 -51.43 57.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 42.8 ttt180 -40.52 -43.13 1.79 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.333 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.38 -46.04 81.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.57 1.169 . . . . 0.0 110.007 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.415 ' N ' ' O ' ' A' ' 16' ' ' LEU . 6.9 mtt -53.38 -20.65 4.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 111.055 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.86 15.19 15.37 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.528 1.142 . . . . 0.0 110.986 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.539 ' CD2' HD21 ' A' ' 16' ' ' LEU . 32.5 m-85 -89.79 76.61 7.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.411 ' N ' HD11 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -89.03 51.13 2.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 24' ' ' ARG . 4.2 t-20 -137.38 69.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.75 -59.18 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.296 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -43.07 -67.3 0.29 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -52.15 -53.81 38.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.417 ' CB ' HD23 ' A' ' 13' ' ' LEU . 54.9 m-20 -46.17 -52.79 11.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.415 HD22 ' CD1' ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.99 -68.57 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 11.5 mm-40 -39.22 -50.48 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.38 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.34 -54.44 47.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.3 mt -55.59 -42.13 74.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.415 ' CD1' HD22 ' A' ' 28' ' ' LEU . 27.7 mt -58.17 -57.29 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.46 -62.99 0.98 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.415 HG22 ' N ' ' A' ' 41' ' ' ALA . 54.8 p -56.56 -48.13 77.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.342 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.41 26.29 3.76 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.415 1.072 . . . . 0.0 111.039 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.9 63.18 1.1 Allowed Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -145.73 113.13 6.24 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 0.78 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.3 t -61.36 -52.97 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -47.86 -56.82 6.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -62.39 -53.67 51.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.415 ' N ' HG22 ' A' ' 34' ' ' THR . . . -46.26 -47.72 18.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.25 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 57.5 t -52.07 -51.68 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.2 -34.92 24.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.334 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.16 -61.61 1.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.51 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.1 mt -41.18 -41.17 1.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -62.72 -56.64 15.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.5 mm-40 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 -179.998 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.482 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 35.4 m-85 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.467 0.175 . . . . 0.0 110.986 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -81.61 -73.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 59.6 t -40.81 -54.57 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.445 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 3.2 mt-30 -53.99 -43.07 69.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.098 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.482 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 19.1 mt -67.63 -29.81 69.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -71.64 -52.97 15.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 -59.01 -42.54 90.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.527 HD23 ' CD2' ' A' ' 21' ' ' PHE . 65.7 mt -63.0 -51.57 66.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -38.9 -49.37 1.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.57 -55.56 33.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.964 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.413 ' CE ' HG23 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -45.69 -25.76 0.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 110.92 26.48 4.68 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.527 ' CD2' HD23 ' A' ' 16' ' ' LEU . 39.9 m-85 -95.48 73.25 3.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 0.78 . . . . 0.0 111.049 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.33 49.71 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.407 ' O ' ' C ' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -135.29 62.19 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.407 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.58 -62.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.275 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -40.03 -58.86 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.293 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.04 -56.67 18.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.419 ' CB ' HD22 ' A' ' 13' ' ' LEU . 58.9 m-20 -43.21 -52.89 5.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.407 HD21 ' CD1' ' A' ' 32' ' ' ILE . 0.3 OUTLIER -50.94 -67.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 47.8 mm-40 -40.11 -56.73 1.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.53 -53.8 33.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.9 mt -56.32 -46.43 79.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.407 ' CD1' HD21 ' A' ' 28' ' ' LEU . 46.0 mt -53.08 -46.58 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.8 -61.92 2.0 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 75.9 p -55.17 -47.06 75.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.398 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.45 28.39 3.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 93.7 47.17 3.01 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.052 -0.819 . . . . 0.0 111.052 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.419 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 7.8 t0 -125.64 141.62 51.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 41.1 t -90.89 -57.95 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -43.65 -54.2 5.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -63.68 -53.6 48.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.419 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -45.52 -49.9 13.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . 0.413 HG23 ' CE ' ' A' ' 19' ' ' MET . 35.0 t -51.04 -54.1 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -48.91 -33.27 10.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -83.46 -60.73 2.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.515 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 25.0 mt -44.89 -41.88 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.266 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 40.8 mtp85 -60.77 -54.08 49.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.326 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 179.994 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.415 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 24.2 m-85 . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.521 0.201 . . . . 0.0 111.049 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.8 tt0 -77.08 -73.44 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 63.9 t -40.52 -52.9 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.444 ' HA ' ' CG2' ' A' ' 38' ' ' VAL . 13.9 mp0 -55.29 -46.28 76.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.415 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 16.9 mt -62.86 -33.37 75.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -71.01 -55.96 7.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -53.6 -38.26 63.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.439 HD23 ' CD2' ' A' ' 21' ' ' PHE . 75.4 mt -70.76 -50.76 32.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.12 -49.12 1.78 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.4 t -58.24 -54.14 50.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.018 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.457 ' CE ' HG22 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -47.32 -23.52 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.06 25.16 5.71 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.439 ' CD2' HD23 ' A' ' 16' ' ' LEU . 37.1 m-85 -93.12 72.62 4.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.04 50.19 1.89 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.406 ' ND2' ' HB3' ' A' ' 26' ' ' ALA . 9.5 t-20 -135.07 62.12 1.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.2 OUTLIER -38.74 -59.47 0.94 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -42.69 -60.1 1.69 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.442 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . 0.406 ' HB3' ' ND2' ' A' ' 23' ' ' ASN . . . -59.82 -58.29 9.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.413 ' CB ' HD21 ' A' ' 13' ' ' LEU . 70.0 m-20 -42.22 -50.71 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.246 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.87 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 22.7 mm-40 -39.98 -56.74 1.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.0 -47.98 61.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.4 HD22 ' N ' ' A' ' 37' ' ' ASP . 10.1 mt -60.77 -53.07 61.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 13.5 mt -47.73 -40.23 7.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.33 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.42 -41.71 88.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 36' ' ' GLY . 81.8 p -92.37 38.43 1.01 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.387 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 37.87 30.69 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 79.99 64.9 1.81 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.418 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 16.7 t0 -124.12 145.85 49.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 0.765 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.444 ' CG2' ' HA ' ' A' ' 12' ' ' GLN . 21.8 t -90.08 -65.96 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -45.06 -56.84 4.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -55.26 -54.07 48.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -46.65 -58.42 3.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.258 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . 0.457 HG22 ' CE ' ' A' ' 19' ' ' MET . 55.4 t -42.42 -54.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -47.09 -38.13 10.84 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.319 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 41' ' ' ALA . 3.6 mptt -81.95 -60.63 2.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.403 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 30.6 mt -40.55 -35.47 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.7 mtt180 -70.69 -53.62 14.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 15.4 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.949 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 38.6 m-85 . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.474 0.178 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -75.36 -72.53 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -40.5 -54.27 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.444 ' HG2' ' CG2' ' A' ' 38' ' ' VAL . 2.8 mt-30 -54.28 -44.4 71.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 110.274 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.406 ' N ' ' O ' ' A' ' 10' ' ' GLN . 18.3 mt -67.02 -32.35 73.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -72.95 -53.59 10.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.3 mt-30 -58.53 -47.76 83.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.567 HD23 ' CD2' ' A' ' 21' ' ' PHE . 17.8 mt -56.83 -52.6 64.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.1 ttt85 -40.14 -46.75 2.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 110.346 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.83 -49.91 75.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -20.2 3.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 111.027 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.46 23.88 7.03 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.497 1.123 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.567 ' CD2' HD23 ' A' ' 16' ' ' LEU . 29.2 m-85 -90.92 71.96 6.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.771 . . . . 0.0 111.006 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -83.96 52.71 2.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -139.46 56.74 1.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.66 -62.93 0.55 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -39.57 -50.83 2.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.05 -54.21 16.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 61.2 m-20 -45.65 -50.77 13.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -52.25 -70.1 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 94.4 mm-40 -41.84 -54.59 3.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.3 -52.1 60.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 14.5 mt -57.42 -41.59 80.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 0.0 109.252 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 27.9 mt -60.92 -50.32 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.25 -60.23 3.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.576 1.173 . . . . 0.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.7 p -58.88 -46.07 88.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.396 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.41 33.69 2.07 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 86.68 57.33 2.08 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.429 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 50.5 t0 -139.06 116.86 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 0.785 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.444 ' CG2' ' HG2' ' A' ' 12' ' ' GLN . 55.1 t -68.6 -56.83 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -43.07 -55.35 3.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -64.9 -55.79 17.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -42.99 -49.51 6.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 21.5 t -51.66 -53.65 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.912 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.74 -35.74 23.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -79.86 -59.68 2.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.4 mt -41.02 -48.69 3.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.286 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -54.52 -55.34 30.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.312 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 20.8 mm-40 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.999 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 35.9 m-85 . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.487 0.184 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -74.15 -69.64 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 46.5 t -41.88 -60.69 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.443 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 11.2 mp0 -48.05 -46.74 33.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.468 ' CD2' ' HG3' ' A' ' 24' ' ' ARG . 17.0 mt -63.09 -33.09 74.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.65 -56.55 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.46 -45.95 73.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.543 HD23 ' CD2' ' A' ' 21' ' ' PHE . 87.4 mt -60.05 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 35.0 ttt180 -40.47 -43.78 1.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 30.5 t -62.03 -47.39 84.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.007 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.411 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -55.94 -17.59 7.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.988 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.22 20.28 8.4 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.492 1.12 . . . . 0.0 110.958 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.543 ' CD2' HD23 ' A' ' 16' ' ' LEU . 37.8 m-85 -94.87 77.49 3.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.521 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.33 47.1 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.405 ' ND2' ' HB1' ' A' ' 26' ' ' ALA . 7.7 t-20 -129.57 57.37 1.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.468 ' HG3' ' CD2' ' A' ' 13' ' ' LEU . 1.5 ttt180 -38.86 -61.02 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -39.52 -62.35 0.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.316 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . 0.405 ' HB1' ' ND2' ' A' ' 23' ' ' ASN . . . -60.45 -54.42 45.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -42.49 -51.66 4.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -51.53 -71.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 37.2 mm-40 -39.38 -56.1 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.331 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -52.06 -50.29 61.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.6 mt -59.65 -51.09 71.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 17.2 mt -49.01 -40.45 12.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.63 -42.72 86.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' GLY . 66.4 p -89.93 38.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.38 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.65 29.69 0.08 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.556 1.16 . . . . 0.0 111.005 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.443 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 82.14 62.29 1.92 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . 0.45 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 14.7 t0 -121.41 139.44 53.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 0.747 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.415 HG23 ' CG ' ' A' ' 12' ' ' GLN . 53.6 t -84.39 -57.91 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -51.25 -60.2 3.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -52.34 -49.23 64.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.45 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -50.51 -56.96 9.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 42.1 t -43.85 -54.41 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.49 -33.76 15.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.289 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 20.0 mttm -83.91 -61.25 1.87 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 33.7 mt -41.05 -41.94 1.82 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . 0.421 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 9.9 mtp-105 -57.98 -54.56 45.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.1 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.318 179.994 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.499 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 17.8 m-85 . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.553 0.216 . . . . 0.0 111.017 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.2 tt0 -81.06 -72.39 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.1 t -41.62 -49.31 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 11.9 mp0 -59.92 -40.85 90.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 110.269 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.499 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 21.9 mt -71.46 -24.82 62.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 109.232 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.6 tt0 -70.58 -54.0 13.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -56.69 -49.36 75.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.272 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 50.2 mt -49.67 -56.1 11.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.99 -51.1 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.51 -51.63 67.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' MET . . . . . 0.444 ' HE3' ' CG1' ' A' ' 38' ' ' VAL . 0.2 OUTLIER -51.83 -23.27 4.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 -179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.96 5.33 13.68 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.469 1.106 . . . . 0.0 110.99 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.447 ' CD1' HD13 ' A' ' 45' ' ' LEU . 38.4 m-85 -86.23 70.61 10.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 111.035 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.496 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 2.4 mp -82.58 52.47 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 17.6 t-20 -133.18 64.79 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.72 -60.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -67.46 0.27 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -53.61 -55.38 26.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ASN . . . . . 0.405 ' CB ' ' CD2' ' A' ' 13' ' ' LEU . 98.1 m-20 -44.27 -47.55 9.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.433 HD12 ' CD1' ' A' ' 13' ' ' LEU . 0.3 OUTLIER -59.09 -67.86 0.33 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 35.4 mm-40 -39.45 -50.94 2.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.079 . . . . 0.0 110.255 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.39 -49.87 75.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.9 mt -59.95 -36.73 77.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 21.5 mt -66.39 -50.14 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.306 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -51.73 -58.45 6.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.3 p -61.23 -49.1 78.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.406 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.03 33.86 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.464 1.102 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 88.2 61.31 1.49 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -146.41 105.49 3.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' VAL . . . . . 0.444 ' CG1' ' HE3' ' A' ' 19' ' ' MET . 42.9 t -59.69 -56.11 19.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.138 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -42.34 -54.1 3.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -64.75 -54.41 31.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -44.52 -47.59 10.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 31.9 t -50.74 -51.62 19.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -52.81 -34.57 54.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.2 mptt -79.86 -57.25 3.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.447 HD13 ' CD1' ' A' ' 21' ' ' PHE . 22.8 mt -41.45 -51.02 3.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 7.0 mtp180 -52.4 -56.78 12.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.1 mm-40 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.318 179.981 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.5 t -126.47 96.3 4.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 0.784 . . . . 0.0 110.052 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.7 m 57.54 96.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.012 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.63 144.29 3.88 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.484 1.115 . . . . 0.0 111.013 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 11.6 p -48.47 163.31 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 0.749 . . . . 0.0 109.96 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.9 t -110.66 98.19 7.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.005 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -71.49 168.21 51.32 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -76.36 -76.62 0.16 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.484 0.755 . . . . 0.0 109.587 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.404 ' CE1' ' HA2' ' A' ' 36' ' ' GLY . 57.9 m-85 -106.57 63.66 0.65 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 2.8 tt0 -81.41 -74.41 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.409 ' N ' ' CG ' ' A' ' 10' ' ' GLN . 85.9 t -41.48 -54.26 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.451 ' HB3' ' CG2' ' A' ' 38' ' ' VAL . 5.8 mp0 -52.75 -42.1 64.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.416 ' N ' ' O ' ' A' ' 10' ' ' GLN . 12.9 mt -67.23 -44.93 78.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -40.35 -65.27 0.42 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.305 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -48.15 -58.89 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 37.3 mt -45.02 -52.73 8.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -46.56 -45.99 19.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -46.18 88.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.2 mmm -55.61 -20.34 13.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.79 18.32 10.18 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.448 1.093 . . . . 0.0 110.998 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 15.0 m-85 -87.48 71.64 9.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 0.78 . . . . 0.0 111.01 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.41 ' N ' HD12 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -83.22 52.22 2.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.258 -179.936 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -141.37 51.22 1.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -46.86 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -47.64 -51.59 20.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.03 -51.39 25.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.122 . . . . 0.0 109.339 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.9 m-20 -47.2 -49.06 23.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.94 -69.84 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 45.3 mm-40 -39.05 -52.89 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.09 -51.5 69.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.8 mt -54.67 -39.13 67.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 21.7 mt -63.31 -47.98 89.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.78 -58.01 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 60.7 p -62.09 -46.35 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.49 26.85 3.53 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.488 1.117 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.404 ' HA2' ' CE1' ' A' ' 9' ' ' PHE . . . 112.49 -29.51 8.21 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -48.82 129.4 16.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.451 ' CG2' ' HB3' ' A' ' 12' ' ' GLN . 91.0 t -90.35 -58.16 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 17.2 t0 -41.97 -53.16 3.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.92 -56.42 21.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -44.31 -54.59 5.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 63.3 t -45.47 -54.11 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -52.12 -30.85 28.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.349 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 41' ' ' ALA . 0.6 OUTLIER -83.19 -57.67 3.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.5 mt -44.13 -49.74 8.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 51.7 mtp180 -53.49 -54.89 30.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.273 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.7 mt-30 -57.21 -58.72 6.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -43.23 -58.54 2.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.046 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 8.0 t -53.01 103.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.001 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -61.22 -173.7 1.22 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 91.59 1.01 Allowed 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.538 1.81 . . . . 0.0 110.964 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 66.23 80.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.953 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -165.07 141.63 5.72 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.023 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.995 -179.994 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.2 158.73 39.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 0.784 . . . . 0.0 110.021 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -134.4 138.56 44.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.006 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 58.56 -160.39 14.15 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.513 1.133 . . . . 0.0 111.033 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -174.72 153.82 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 0.738 . . . . 0.0 110.039 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -135.23 -59.34 0.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.041 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 170.36 75.88 0.04 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.533 1.146 . . . . 0.0 110.986 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 32.8 m-70 -103.58 -168.73 1.54 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 0.775 . . . . 0.0 109.625 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.496 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 30.6 m-85 45.73 70.75 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.959 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 -93.39 -70.57 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.29 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -43.51 -42.31 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.444 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 9.6 mp0 -67.6 -47.81 68.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.496 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 21.1 mt -61.84 -27.83 69.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -79.88 -56.68 4.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -55.33 -38.5 68.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.261 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.489 HD23 ' CD2' ' A' ' 21' ' ' PHE . 66.9 mt -66.66 -49.29 66.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.495 ' NH1' ' NH2' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -43.5 -46.9 7.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.307 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.68 -51.24 70.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.468 ' CE ' HG23 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -50.52 -23.63 2.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.06 21.14 6.42 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.534 1.146 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.489 ' CD2' HD23 ' A' ' 16' ' ' LEU . 39.1 m-85 -90.97 75.25 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 0.788 . . . . 0.0 111.033 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.87 48.3 1.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -140.32 60.67 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.495 ' NH2' ' NH1' ' A' ' 17' ' ' ARG . 9.5 mtt180 -42.89 -58.17 2.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.96 -51.27 1.79 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.7 -50.49 43.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 63.6 m-20 -47.82 -50.57 25.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.87 -68.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 24.0 mm-40 -40.98 -53.32 2.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -55.85 -53.86 51.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.4 mt -55.23 -43.39 74.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.269 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 27.8 mt -56.7 -48.55 80.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -56.29 -59.79 4.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.6 p -54.68 -43.79 72.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.352 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.59 31.74 2.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.444 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 88.85 46.56 4.48 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 7.8 t70 -127.17 140.98 51.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 0.795 . . . . 0.0 109.275 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 45.7 t -88.59 -61.25 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -41.6 -52.77 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -61.54 -51.41 68.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.099 . . . . 0.0 109.262 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.47 -57.31 9.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . 0.468 HG23 ' CE ' ' A' ' 19' ' ' MET . 71.8 t -45.11 -52.51 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -50.5 -35.25 28.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.324 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 7.0 mptt -82.54 -60.99 2.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 23.5 mt -41.19 -42.49 2.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -63.18 -57.02 11.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -47.42 -55.68 8.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 110.356 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -48.79 -59.71 3.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 0.0 110.046 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.06 98.86 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.971 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -111.04 97.93 1.0 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.534 1.146 . . . . 0.0 110.995 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 104.0 1.83 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.513 1.796 . . . . 0.0 110.999 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 14.1 t -65.37 146.91 54.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.039 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 27.1 m 46.92 82.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.998 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.963 0 O-C-N 124.463 1.102 . . . . 0.0 111.021 179.999 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.55 -68.21 0.77 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 110.041 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 14.6 p -106.63 -26.16 11.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.025 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 139.95 -61.27 0.56 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.485 1.115 . . . . 0.0 110.993 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.41 136.08 4.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 0.763 . . . . 0.0 110.009 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 30.6 p -133.73 125.95 29.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 110.02 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 172.94 66.94 0.05 OUTLIER Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.448 1.093 . . . . 0.0 111.006 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 34.8 m-70 -116.42 -168.73 1.49 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 0.813 . . . . 0.0 109.609 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.43 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 29.8 m-85 45.04 70.29 0.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 111.013 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -93.2 -72.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 43.7 t -40.71 -43.28 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -66.55 -49.87 65.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.43 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 19.2 mt -59.57 -29.1 67.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.253 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -79.14 -63.12 1.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.352 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -52.09 -45.78 64.98 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.456 HD21 ' CG1' ' A' ' 38' ' ' VAL . 39.7 mt -56.56 -48.88 76.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.62 -44.25 12.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.97 -42.16 97.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.987 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.446 ' CE ' HG22 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -61.12 -13.2 15.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 110.995 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.22 19.64 9.29 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.482 1.114 . . . . 0.0 111.044 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.437 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 38.8 m-85 -100.3 81.23 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 0.786 . . . . 0.0 111.022 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.536 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.8 31.45 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.417 1.073 . . . . 0.0 109.287 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -123.31 82.42 2.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -45.98 89.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -46.28 -52.37 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.296 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.32 -53.49 14.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.421 ' CB ' HD22 ' A' ' 13' ' ' LEU . 76.8 m-20 -45.06 -45.48 10.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.5 -70.99 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.359 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 21.9 mm-40 -42.83 -54.77 3.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.092 . . . . 0.0 110.31 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.96 -51.04 67.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 14.3 mt -57.21 -42.2 80.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 23.6 mt -56.63 -51.75 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.267 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -47.8 -58.66 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 65.3 p -61.68 -43.44 98.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 110.368 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 107.09 35.1 2.8 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.519 1.137 . . . . 0.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 84.51 67.35 1.43 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.492 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 24.8 t0 -148.37 115.89 6.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.456 ' CG1' HD21 ' A' ' 16' ' ' LEU . 53.6 t -64.66 -55.46 21.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -48.47 -58.28 4.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -59.86 -51.74 68.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -48.43 -52.23 23.1 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . 0.446 HG22 ' CE ' ' A' ' 19' ' ' MET . 52.9 t -48.34 -54.93 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -47.05 -37.43 9.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.263 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.36 -59.79 2.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.437 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 18.6 mt -43.9 -47.07 8.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 -56.35 -57.82 10.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 19.4 mm-40 -49.69 -55.34 14.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 24.5 m -42.85 -57.8 2.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.002 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -171.03 -57.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.935 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 110.4 -146.34 17.34 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 110.986 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 161.88 38.03 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.493 1.786 . . . . 0.0 110.985 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -99.05 85.87 3.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.986 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 72.11 -59.16 0.57 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.971 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.125 . . . . 0.0 111.013 179.971 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.0 m -96.49 159.82 14.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 0.767 . . . . 0.0 109.987 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 61.5 p -99.58 117.38 33.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.987 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -92.09 -64.74 1.13 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.474 1.109 . . . . 0.0 111.054 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 45.4 p 43.06 78.66 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 0.735 . . . . 0.0 110.028 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 m -161.91 -58.81 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.985 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -105.47 146.85 16.13 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.476 1.11 . . . . 0.0 110.967 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -54.1 -173.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 0.0 109.597 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.49 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 33.6 m-85 44.49 66.02 0.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.993 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 14' ' ' GLU . 4.5 tt0 -87.18 -72.68 0.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.09 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.6 t -41.06 -49.83 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.445 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 6.7 mp0 -59.43 -44.34 92.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.143 . . . . 0.0 110.282 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.49 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 22.5 mt -67.33 -26.01 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.3 tt0 -77.74 -56.05 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.278 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -57.24 -39.47 75.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.271 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.472 HD23 ' CD2' ' A' ' 21' ' ' PHE . 70.3 mt -65.83 -53.31 41.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.253 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -40.95 -43.69 2.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 110.305 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.53 78.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.17 -21.76 5.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 110.974 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.82 18.99 8.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.472 ' CD2' HD23 ' A' ' 16' ' ' LEU . 38.6 m-85 -91.13 73.96 6.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 0.74 . . . . 0.0 111.003 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.402 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.33 51.71 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.4 t-20 -136.7 57.95 1.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.467 ' HG3' ' CD2' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.91 -61.16 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.321 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -39.06 -58.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.79 -56.67 17.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -42.43 -50.22 5.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.42 -70.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 6.3 mm-40 -41.09 -54.22 2.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.67 -50.65 65.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.42 HD21 ' N ' ' A' ' 37' ' ' ASP . 8.3 mt -56.76 -50.0 73.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.467 HG13 ' CE2' ' A' ' 9' ' ' PHE . 12.8 mt -50.74 -41.25 20.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.09 -41.67 97.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 36' ' ' GLY . 72.8 p -91.84 35.56 0.97 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 40.81 28.08 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 85.28 63.97 1.55 Allowed Glycine 0 CA--C 1.531 1.058 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.42 ' N ' HD21 ' A' ' 31' ' ' LEU . 10.9 t0 -126.61 145.01 50.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 0.788 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 43.1 t -90.91 -60.87 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 109.253 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -45.03 -58.15 3.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.349 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.99 -48.35 78.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.404 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -52.87 -56.79 13.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 79.4 t -45.47 -54.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -49.29 -31.91 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.335 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.404 ' N ' ' O ' ' A' ' 41' ' ' ALA . 17.1 mttm -85.92 -59.84 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 51.0 mt -44.42 -42.59 7.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 44.6 mtt180 -54.79 -54.45 42.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 -53.06 -50.02 65.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.449 1.093 . . . . 0.0 110.322 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.3 -62.92 1.39 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.984 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -160.37 146.13 15.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.032 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 144.83 158.52 7.67 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.462 1.101 . . . . 0.0 111.062 -179.917 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 75.07 3.81 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.448 1.762 . . . . 0.0 110.967 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -78.5 156.85 29.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 110.0 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 41.6 t -165.22 -58.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.025 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 O-C-N 124.491 1.12 . . . . 0.0 110.977 179.959 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.1 m -126.53 86.97 2.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.767 . . . . 0.0 109.98 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 22.7 t -139.4 147.82 41.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.097 . . . . 0.0 110.014 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.68 -139.27 2.67 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -128.09 -59.64 1.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 0.764 . . . . 0.0 110.001 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 52.8 p 45.63 88.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.005 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -128.97 84.29 0.32 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.495 1.122 . . . . 0.0 111.011 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . 0.521 ' CD2' ' CD2' ' A' ' 9' ' ' PHE . 0.3 OUTLIER -89.17 -173.51 4.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 109.626 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.521 ' CD2' ' CD2' ' A' ' 8' ' ' HIS . 38.3 m-85 43.97 65.62 0.99 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.985 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -87.78 -72.76 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 61.5 t -41.56 -46.23 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.9 mp0 -63.04 -44.8 94.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.296 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.496 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 20.9 mt -66.15 -26.98 67.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -80.76 -56.93 3.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 14.8 mt-30 -56.59 -41.38 76.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.539 HD23 ' CD2' ' A' ' 21' ' ' PHE . 78.3 mt -63.24 -52.18 63.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.1 ttt-85 -40.64 -42.9 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.16 -45.61 91.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.434 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -58.23 -16.05 12.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.133 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.0 26.34 6.09 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.566 1.166 . . . . 0.0 110.993 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.539 ' CD2' HD23 ' A' ' 16' ' ' LEU . 39.0 m-85 -99.66 80.76 2.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 0.764 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.541 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -93.5 40.94 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.133 . . . . 0.0 109.306 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -130.79 59.45 1.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -40.04 -54.93 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -41.38 -56.79 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.328 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.89 -52.74 47.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 65.1 m-20 -44.48 -48.89 10.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.82 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 89.4 mm-40 -41.17 -54.76 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.95 -44.97 74.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 11.6 mt -62.74 -49.39 75.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 11.6 mt -52.0 -42.81 35.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.38 -45.34 94.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.6 p -90.22 22.18 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.549 1.156 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 42.89 58.46 3.65 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 0.0 110.979 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 59.86 78.18 0.15 Allowed Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.488 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 40.1 t0 -147.48 120.83 9.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 0.769 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.468 HG13 ' CD2' ' A' ' 16' ' ' LEU . 88.8 t -75.06 -60.54 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -41.44 -53.05 3.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 43' ' ' GLU . . . -65.52 -61.13 2.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.488 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -40.45 -45.52 2.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 96.4 t -55.67 -50.53 66.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 40' ' ' ALA . 12.2 mm-40 -50.22 -34.39 22.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 52.1 mt -41.59 -40.33 1.86 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.155 . . . . 0.0 109.256 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 20.8 mtp180 -59.75 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -48.4 -54.85 12.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.45 -59.06 4.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.2 m -164.31 143.08 7.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.02 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -175.34 -83.78 0.06 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.555 1.16 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 131.97 14.85 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.537 1.809 . . . . 0.0 110.998 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.2 m -101.57 -62.91 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.013 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.62 133.12 48.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.055 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 O-C-N 124.562 1.164 . . . . 0.0 111.017 -179.95 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.5 -57.17 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 0.736 . . . . 0.0 109.99 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 t -142.76 147.4 35.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.983 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -153.97 -86.1 0.05 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.501 1.126 . . . . 0.0 110.97 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 66.4 p -151.41 121.43 7.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 0.742 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.5 p -174.42 -60.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.982 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -168.03 122.17 1.01 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.546 1.154 . . . . 0.0 110.97 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -143.93 -81.93 0.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 0.744 . . . . 0.0 109.61 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.501 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 31.3 m-85 -100.98 66.57 1.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 111.004 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.8 tt0 -84.85 -72.7 0.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 39.7 t -40.61 -56.36 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.448 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 4.9 mt-30 -52.88 -41.9 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 23.1 mt -70.89 -25.28 62.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.414 ' N ' ' O ' ' A' ' 10' ' ' GLN . 1.5 tt0 -77.04 -55.29 5.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 32.4 mt-30 -56.86 -43.38 81.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.452 HD22 ' CD2' ' A' ' 21' ' ' PHE . 84.9 mt -60.88 -54.16 48.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.91 -39.47 0.84 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.325 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -47.3 72.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.971 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.449 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -53.1 -21.18 4.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 111.033 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.02 27.0 5.02 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.452 ' CD2' HD22 ' A' ' 16' ' ' LEU . 39.2 m-85 -99.82 76.55 1.97 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.769 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.521 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.71 50.44 2.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.412 ' O ' ' C ' ' A' ' 24' ' ' ARG . 2.0 t30 -145.48 52.67 1.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.4 OUTLIER -38.03 -48.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -38.69 -50.25 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.71 -52.02 16.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.418 ' CB ' HD21 ' A' ' 13' ' ' LEU . 61.3 m-20 -45.68 -46.34 14.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -55.76 -68.44 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 34.0 mm-40 -40.08 -51.64 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.246 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -59.43 -54.53 45.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 6.8 mt -52.33 -41.6 63.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 22.0 mt -58.77 -46.61 90.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.48 -57.57 12.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 109.242 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 68.9 p -56.48 -45.67 80.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 110.404 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.94 31.7 2.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.448 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 89.19 50.71 3.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 3.8 t70 -124.28 143.81 50.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 46.2 t -91.0 -59.91 2.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -50.51 -55.23 16.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.0 -46.05 78.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -54.9 -50.54 68.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 51.5 t -50.91 -53.0 15.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -49.66 -32.1 12.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.332 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 12.5 mttm -84.94 -58.44 2.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 34.8 mt -45.92 -46.0 15.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.317 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 74.7 mtt-85 -57.97 -53.84 53.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 110.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.0 mm-40 -47.69 -58.95 3.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 110.294 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 27.7 t -40.94 -59.68 1.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.972 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -168.7 -58.83 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.956 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 83.62 -146.9 23.72 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.504 1.127 . . . . 0.0 110.951 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 107.13 2.41 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.03 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.8 t -47.65 154.85 0.43 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.053 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -154.01 152.42 30.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 110.021 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.487 1.117 . . . . 0.0 111.048 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.055 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.45 -58.71 2.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 0.774 . . . . 0.0 110.011 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 46.8 t -119.33 -57.91 1.96 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 110.029 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 118.78 145.62 7.77 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.9 t -92.21 95.99 10.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 0.759 . . . . 0.0 110.015 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.0 m 60.22 115.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.178 . . . . 0.0 109.991 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 157.84 100.36 0.17 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.491 1.119 . . . . 0.0 110.993 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -58.92 -79.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 0.751 . . . . 0.0 109.634 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 49.9 m-85 -100.13 65.37 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.96 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.0 tt0 -84.91 -72.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 110.272 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.7 t -40.88 -51.88 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -56.47 -47.31 79.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.8 mt -62.25 -35.01 77.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.9 -55.98 5.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.7 mt-30 -54.67 -44.41 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.277 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.548 HD22 ' CD2' ' A' ' 21' ' ' PHE . 75.9 mt -61.68 -52.12 65.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.3 ttt180 -39.11 -43.17 1.01 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.457 1.098 . . . . 0.0 110.356 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.51 -48.52 77.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.428 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -53.19 -20.01 3.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.34 24.5 6.77 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.486 1.116 . . . . 0.0 111.022 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.548 ' CD2' HD22 ' A' ' 16' ' ' LEU . 41.0 m-85 -95.98 72.75 2.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 0.787 . . . . 0.0 110.97 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -84.12 51.14 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.418 ' ND2' ' HB1' ' A' ' 26' ' ' ALA . 9.8 t-20 -141.95 57.04 1.48 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.0 mtm180 -39.78 -55.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 110.313 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.88 -49.82 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.336 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.418 ' HB1' ' ND2' ' A' ' 23' ' ' ASN . . . -72.82 -51.8 17.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.318 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 71.7 m-20 -45.99 -44.46 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.255 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -58.8 -70.62 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 78.1 mm-40 -40.97 -53.2 3.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.51 -51.11 70.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.3 mt -56.02 -43.67 77.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 19.8 mt -56.09 -52.21 53.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.258 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -48.94 -59.17 3.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.2 p -59.45 -42.81 92.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 110.384 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 108.56 31.94 3.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 111.004 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.63 62.17 1.48 Allowed Glycine 0 CA--C 1.529 0.966 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.488 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 5.0 t0 -141.95 121.61 13.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 0.735 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.455 HG12 ' CD2' ' A' ' 16' ' ' LEU . 84.9 t -72.34 -59.04 3.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.43 -58.47 3.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -58.07 -50.52 73.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.488 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -49.96 -53.63 25.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . 0.4 HG21 ' CE ' ' A' ' 19' ' ' MET . 50.9 t -46.05 -53.19 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -47.96 -39.39 19.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.77 -59.84 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.5 mt -40.82 -44.94 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.4 mtt-85 -60.1 -55.61 31.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -44.08 -56.36 4.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -59.41 -57.89 10.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.0 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -117.09 110.12 17.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.999 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -141.31 96.78 0.2 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.503 1.127 . . . . 0.0 111.037 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -50.96 0.12 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.464 1.771 . . . . 0.0 111.006 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 64.1 m -111.06 91.47 3.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 109.982 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 8.5 t -112.86 -58.49 2.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.01 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.504 1.127 . . . . 0.0 110.996 -179.961 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 83.1 p -149.2 162.12 40.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.564 0.803 . . . . 0.0 110.001 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.8 t 53.12 83.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.028 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 44.13 83.04 0.02 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 55.32 169.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 0.783 . . . . 0.0 109.979 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 41.8 t -82.89 130.94 35.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 110.038 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.83 64.79 0.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.028 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' PHE . 68.2 m80 -133.39 91.07 2.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 0.751 . . . . 0.0 109.572 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.422 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 33.2 m-85 37.68 50.62 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 111.023 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.7 tt0 -79.12 -71.9 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.8 t -41.03 -45.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.294 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.445 ' CG ' ' CG2' ' A' ' 38' ' ' VAL . 14.6 mp0 -63.58 -48.93 75.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.422 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 19.8 mt -60.53 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.04 -55.69 4.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -58.71 -46.44 87.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 12.7 mt -54.68 -53.21 57.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -40.49 -47.66 2.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 110.255 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.49 -46.48 89.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.019 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 4.2 mmm -56.21 -17.65 8.04 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.99 22.98 7.63 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 27.6 m-85 -94.8 74.18 3.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 0.771 . . . . 0.0 111.005 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.45 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.41 48.54 1.64 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -141.93 58.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.27 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.5 mtt180 -38.98 -51.94 1.8 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -39.54 -62.73 0.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.91 -53.87 49.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 61.9 m-20 -42.29 -46.73 4.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.92 -69.2 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 34.8 mm-40 -41.84 -54.67 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.68 -52.77 58.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.7 mt -56.37 -37.96 70.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.6 mt -64.03 -46.58 93.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.42 -56.71 15.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.9 p -60.52 -49.09 78.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.415 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 117.48 34.06 1.24 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.2 50.26 3.71 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.441 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 23.3 t0 -131.1 138.48 49.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.445 ' CG2' ' CG ' ' A' ' 12' ' ' GLN . 56.3 t -87.68 -61.93 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 38' ' ' VAL . 34.6 t70 -40.55 -51.49 2.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -66.1 -57.18 8.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -43.34 -46.39 6.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 56.0 t -52.96 -52.43 28.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -51.33 -31.07 20.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.275 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 30.6 mt -42.91 -44.71 4.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.93 -59.81 4.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -42.84 -64.04 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.44 -57.59 3.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.028 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -118.39 102.55 9.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.037 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -122.03 94.52 0.53 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -43.83 0.37 Allowed 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.481 1.779 . . . . 0.0 111.042 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 56.46 100.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 35.7 p -69.92 130.03 41.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.538 1.149 . . . . 0.0 111.02 -179.966 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.1 p -130.08 163.66 26.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 0.765 . . . . 0.0 110.028 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.1 m -61.86 149.51 40.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.967 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.38 111.92 0.5 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.535 1.147 . . . . 0.0 110.968 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.5 m -105.92 -58.57 1.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 0.759 . . . . 0.0 110.006 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.74 143.36 57.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.939 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 83.16 -158.42 36.23 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.541 1.151 . . . . 0.0 111.005 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -131.25 -81.11 0.52 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.754 . . . . 0.0 109.591 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.438 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 20.9 m-85 -101.99 66.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 0.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -87.44 -72.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 83.8 t -40.89 -51.89 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -57.07 -47.58 80.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.438 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 17.8 mt -62.52 -30.91 71.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -73.59 -54.32 8.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -56.08 -42.7 77.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.299 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.54 HD23 ' CD2' ' A' ' 21' ' ' PHE . 98.1 mt -64.2 -52.99 56.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 18.6 ttt180 -38.89 -44.02 1.01 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.65 -51.18 68.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 110.005 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.437 ' CE ' ' CG2' ' A' ' 42' ' ' VAL . 0.0 OUTLIER -49.53 -25.48 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.04 17.26 9.05 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.0 111.014 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.54 ' CD2' HD23 ' A' ' 16' ' ' LEU . 40.8 m-85 -88.53 72.57 8.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 111.013 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -83.19 52.35 2.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.406 ' ND2' ' HB1' ' A' ' 26' ' ' ALA . 10.2 t-20 -134.45 62.6 1.64 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.137 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.94 -61.09 0.78 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -41.44 -63.07 0.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.282 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.406 ' HB1' ' ND2' ' A' ' 23' ' ' ASN . . . -55.96 -57.5 11.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -43.24 -56.2 3.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -47.58 -67.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -44.24 -58.33 2.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.4 -47.25 56.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.2 mt -60.04 -52.75 64.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 15.0 mt -47.83 -41.93 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.03 -43.19 93.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' GLY . 67.9 p -90.15 38.1 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.414 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.58 31.31 0.12 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.541 1.151 . . . . 0.0 110.979 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 78.71 66.31 1.73 Allowed Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.46 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 27.6 t0 -129.49 148.04 51.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 0.733 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 47.8 t -90.99 -53.52 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -51.58 -67.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -49.42 -45.62 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.46 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -54.51 -59.11 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . 0.437 ' CG2' ' CE ' ' A' ' 19' ' ' MET . 42.7 t -43.39 -55.49 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -47.22 -34.59 6.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.105 . . . . 0.0 110.322 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 6.5 mptt -84.72 -63.23 1.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.2 mt -41.6 -33.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 57.2 mtp180 -66.28 -52.15 50.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -75.37 -16.09 60.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' SER . . . . . 0.424 ' N ' ' O ' ' A' ' 44' ' ' LYS . 1.8 t -69.31 -51.25 39.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.002 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -175.95 84.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 110.015 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 165.59 71.95 0.03 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.488 1.117 . . . . 0.0 111.001 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 113.84 3.89 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.561 1.822 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 33.0 t 61.7 115.99 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.434 1.084 . . . . 0.0 110.011 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 40.8 t -113.95 79.26 1.23 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.053 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.972 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.2 m -173.9 112.68 0.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.99 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.72 81.22 1.64 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.035 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 90.54 98.58 1.17 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.483 1.114 . . . . 0.0 111.015 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -123.76 79.2 1.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.811 . . . . 0.0 109.99 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.63 133.5 51.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.027 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 69.19 68.43 1.65 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 110.956 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -130.18 -83.12 0.54 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 109.631 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.504 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 36.7 m-85 -99.89 66.94 1.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.6 tt0 -86.54 -73.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.311 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.8 t -40.14 -50.57 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.433 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 5.7 mp0 -58.63 -45.2 89.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.504 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 20.7 mt -65.79 -27.88 68.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.36 -55.07 6.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 -56.32 -39.35 72.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.569 HD22 ' CD2' ' A' ' 21' ' ' PHE . 71.2 mt -67.18 -46.09 74.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.4 ttt85 -47.34 -48.19 25.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -58.15 -48.36 80.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 110.015 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.25 5.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.42 25.55 6.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.569 ' CD2' HD22 ' A' ' 16' ' ' LEU . 27.8 m-85 -94.13 71.97 3.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 0.0 111.016 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -83.81 51.44 2.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.319 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.407 ' O ' ' C ' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -135.68 57.34 1.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.407 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.17 -62.66 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.286 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -38.89 -52.65 1.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.294 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.407 ' HB1' ' ND2' ' A' ' 23' ' ' ASN . . . -68.99 -55.83 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.4 ' CB ' HD21 ' A' ' 13' ' ' LEU . 57.7 m-20 -43.22 -47.47 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.43 ' CD2' HD13 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.84 -68.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 24.5 mm-40 -38.96 -55.34 1.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.347 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.18 -53.3 52.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.0 mt -57.65 -37.5 73.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.43 HD13 ' CD2' ' A' ' 28' ' ' LEU . 26.2 mt -64.45 -48.74 83.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.59 -56.97 14.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.4 p -59.23 -48.92 79.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.366 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.76 31.72 2.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.433 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 91.53 46.48 3.74 Favored Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.478 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 2.5 t70 -122.9 137.0 55.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 0.0 109.263 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 52.1 t -88.28 -60.71 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t0 -43.94 -55.73 4.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.247 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -60.7 -52.09 66.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -48.38 -44.41 34.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 74.6 t -56.6 -51.82 61.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -48.05 -39.8 21.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.75 -59.49 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.546 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.4 mt -40.51 -44.67 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . 0.413 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 10.5 mtp-105 -61.04 -54.86 39.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.264 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 8.1 mm-40 -43.73 -54.43 5.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 11.5 t -48.08 -60.84 2.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.998 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 44.8 81.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.971 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -84.96 -149.54 11.11 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.513 1.133 . . . . 0.0 110.977 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 57.42 4.56 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.492 1.785 . . . . 0.0 110.98 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.8 t -86.89 122.28 30.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -179.36 103.44 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.487 1.117 . . . . 0.0 110.986 179.989 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -56.67 159.16 4.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 0.766 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.03 -58.5 3.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 110.018 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -177.08 131.91 1.92 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -101.48 165.73 11.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 0.748 . . . . 0.0 110.018 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 48.87 82.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.006 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -54.09 117.8 8.13 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.488 1.118 . . . . 0.0 110.949 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -115.51 -75.13 0.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 0.75 . . . . 0.0 109.632 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.482 ' CD1' ' HB3' ' A' ' 31' ' ' LEU . 44.6 m-85 -101.1 62.9 0.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 111.023 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -87.79 -74.05 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 73.2 t -40.41 -39.66 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.467 ' CG ' HD23 ' A' ' 31' ' ' LEU . 8.4 mp0 -69.49 -50.34 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.418 HD11 ' CD ' ' A' ' 24' ' ' ARG . 15.7 mt -57.51 -34.69 69.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -72.29 -53.45 12.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -60.9 -39.32 88.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.0 110.347 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.494 HD22 ' CD2' ' A' ' 21' ' ' PHE . 83.2 mt -65.18 -46.39 81.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.5 ttt180 -47.0 -44.41 20.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.98 -41.27 99.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 5.7 mtt -62.28 -13.08 24.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.976 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 99.33 21.97 13.9 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.507 1.129 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.494 ' CD2' HD22 ' A' ' 16' ' ' LEU . 22.2 m-85 -96.11 77.62 3.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 0.742 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.522 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.27 46.7 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -135.9 88.53 2.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.418 ' CD ' HD11 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -61.2 -53.85 51.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -45.18 -46.01 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 110.247 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.0 -56.21 4.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.406 ' CB ' HD23 ' A' ' 13' ' ' LEU . 96.1 m-20 -44.85 -39.78 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.402 ' CD2' HD13 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -64.41 -70.18 0.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 8.5 mm-40 -39.23 -51.48 1.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.67 -52.41 65.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.482 ' HB3' ' CD1' ' A' ' 9' ' ' PHE . 14.7 mt -57.96 -33.75 69.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.402 HD13 ' CD2' ' A' ' 28' ' ' LEU . 31.7 mt -70.46 -56.49 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.86 -50.63 10.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 39.2 p -70.64 -49.46 47.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.51 31.86 2.47 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 90.47 59.71 1.43 Allowed Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 50.2 t0 -142.39 104.02 4.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 0.773 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.459 ' CG2' ' CG ' ' A' ' 12' ' ' GLN . 98.8 t -60.79 -42.63 93.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -52.63 -65.78 0.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -55.6 -50.58 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -48.26 -53.22 17.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 13.2 t -49.43 -52.0 12.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.368 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -52.0 -27.76 14.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.4 mttm -88.93 -58.38 2.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.437 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 24.8 mt -45.08 -37.95 4.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.2 mtp180 -61.18 -53.99 49.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 110.263 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -49.77 -55.04 15.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.47 -61.57 2.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.982 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 18.4 p -160.57 149.05 16.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.979 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -152.12 -146.19 4.3 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 0.0 111.02 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 139.27 24.03 Favored 'Trans proline' 0 C--N 1.359 1.083 0 O-C-N 124.495 1.787 . . . . 0.0 111.016 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' SER . . . . . 0.4 ' O ' ' O ' ' A' ' 53' ' ' SER . 0.3 OUTLIER -69.06 111.25 4.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.014 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' SER . . . . . 0.4 ' O ' ' O ' ' A' ' 52' ' ' SER . 49.2 m 59.09 114.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.949 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.483 1.114 . . . . 0.0 111.035 -179.997 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.8 p -78.92 105.62 10.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 0.765 . . . . 0.0 110.007 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -176.6 162.86 2.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.01 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -112.76 87.6 0.46 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.49 1.118 . . . . 0.0 110.996 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.5 -54.33 12.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 0.748 . . . . 0.0 110.003 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 98.6 p 40.77 77.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.981 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -72.54 -157.51 3.67 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.456 1.097 . . . . 0.0 111.022 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -87.19 -73.42 0.47 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 0.733 . . . . 0.0 109.597 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.457 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 25.5 m-85 -113.96 58.1 0.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -76.86 -71.05 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 38.9 t -40.48 -54.23 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.439 ' CB ' HD21 ' A' ' 31' ' ' LEU . 4.5 mt-30 -55.61 -46.42 77.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.457 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 25.6 mt -64.78 -23.2 67.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.085 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -79.93 -58.13 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -54.14 -36.36 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.447 HD23 ' CD2' ' A' ' 21' ' ' PHE . 77.8 mt -65.01 -51.96 58.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.91 -42.39 2.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.249 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.91 -45.27 90.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.019 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.46 ' CE ' HG22 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -57.85 -15.74 9.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 111.019 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.31 19.6 8.33 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.537 1.148 . . . . 0.0 110.978 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.447 ' CD2' HD23 ' A' ' 16' ' ' LEU . 43.6 m-85 -98.58 81.38 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.532 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.71 32.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -179.951 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -119.76 78.12 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.75 -59.46 3.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -44.53 -63.59 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.246 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -54.42 -55.82 24.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.403 ' HB2' ' CD2' ' A' ' 13' ' ' LEU . 77.0 m-20 -45.74 -55.93 5.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.433 HD22 ' CD1' ' A' ' 32' ' ' ILE . 0.3 OUTLIER -49.28 -65.63 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 34.0 mm-40 -39.01 -53.06 1.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.267 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.32 -50.99 71.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.439 HD21 ' CB ' ' A' ' 12' ' ' GLN . 6.0 mt -58.78 -32.53 69.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.433 ' CD1' HD22 ' A' ' 28' ' ' LEU . 31.0 mt -71.06 -43.66 75.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.84 -51.43 69.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 64.2 p -64.29 -50.08 69.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.399 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 116.11 36.6 1.11 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.504 1.127 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.436 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 87.74 39.16 7.21 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 35.8 t0 -121.0 138.18 54.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 0.0 109.271 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.447 HG11 ' CD2' ' A' ' 16' ' ' LEU . 75.0 t -87.21 -63.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -41.32 -49.36 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -62.8 -53.53 52.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -46.44 -52.53 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . 0.46 HG22 ' CE ' ' A' ' 19' ' ' MET . 40.0 t -46.79 -54.79 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -48.21 -35.9 12.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 110.324 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.7 mptt -81.56 -62.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.427 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 21.2 mt -41.31 -43.59 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.8 mtt180 -59.82 -54.04 50.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 -45.76 -56.82 4.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 110.273 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.5 t -61.33 -56.59 18.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.986 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -149.64 122.71 8.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.044 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -80.22 -145.98 4.13 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.52 1.138 . . . . 0.0 110.996 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.11 171.17 18.82 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.491 1.784 . . . . 0.0 110.977 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 53.69 80.29 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.024 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.14 119.06 17.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 109.974 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.467 1.105 . . . . 0.0 110.988 -179.999 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.2 m 63.38 135.67 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 0.756 . . . . 0.0 109.966 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.85 88.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.045 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -155.67 58.8 0.38 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 36.0 m -71.71 -59.7 2.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 0.748 . . . . 0.0 110.024 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 88.9 p -101.83 80.91 2.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.02 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -65.85 -132.8 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.132 . . . . 0.0 110.997 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -140.83 -83.04 0.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 109.575 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.434 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 43.4 m-85 -93.24 67.43 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.968 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.413 ' HG3' ' N ' ' A' ' 11' ' ' VAL . 16.8 tp60 -83.86 -69.57 0.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.413 ' N ' ' HG3' ' A' ' 10' ' ' GLN . 43.9 t -44.32 -61.66 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.458 ' HA ' ' CG2' ' A' ' 38' ' ' VAL . 4.4 mt-30 -46.6 -41.21 14.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.453 HD13 ' CD ' ' A' ' 24' ' ' ARG . 13.7 mt -67.16 -42.75 83.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -45.21 -70.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.4 mt-30 -45.48 -59.34 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 69.4 mt -45.48 -53.33 9.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -46.73 -51.16 16.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 47.0 t -57.26 -49.95 74.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.032 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mmm -51.91 -21.8 3.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 111.023 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.2 22.28 7.97 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -89.91 73.15 7.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 0.749 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.403 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -82.93 52.56 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.28 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -133.7 52.16 2.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.453 ' CD ' HD13 ' A' ' 13' ' ' LEU . 0.3 OUTLIER -38.62 -60.49 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -40.15 -53.85 2.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.36 -56.78 7.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.2 m-20 -42.23 -47.28 4.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.33 -69.98 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 7.8 mm-40 -41.23 -59.44 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.298 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -49.44 -54.49 17.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.432 ' CD2' ' HB3' ' A' ' 12' ' ' GLN . 5.9 mt -51.41 -46.9 63.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.425 ' CG1' ' CE2' ' A' ' 9' ' ' PHE . 11.9 mt -58.16 -43.59 85.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.91 -28.15 69.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 21.0 p -102.65 25.5 9.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 110.413 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 41.48 40.23 2.7 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.486 1.116 . . . . 0.0 111.018 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 71.66 76.26 0.6 Allowed Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 7.2 t0 -144.86 116.99 8.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.458 ' CG2' ' HA ' ' A' ' 12' ' ' GLN . 52.7 t -67.54 -64.77 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.265 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 38' ' ' VAL . 3.7 t70 -40.46 -48.53 2.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -67.99 -60.95 2.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -40.98 -46.99 2.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 94.6 t -55.13 -51.73 51.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -51.62 -32.23 28.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 110.34 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 45' ' ' LEU . 13.8 mttm -83.82 -62.55 1.54 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 44' ' ' LYS . 39.1 mt -40.43 -40.63 1.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 -58.62 -56.5 21.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 110.282 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -51.49 -57.68 8.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.01 -59.76 3.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.013 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.0 101.32 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 110.039 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -46.0 168.42 0.04 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 78.68 2.84 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.494 1.786 . . . . 0.0 110.998 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.14 160.19 0.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.991 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 90.7 p -178.72 94.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.995 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.104 . . . . 0.0 111.019 179.992 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 60.61 119.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 0.737 . . . . 0.0 110.007 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.5 t -93.83 152.76 18.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.007 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.41 -135.02 12.39 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.7 m 63.28 132.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 0.752 . . . . 0.0 110.03 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -97.82 -56.22 2.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.984 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.06 86.65 1.39 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.476 1.11 . . . . 0.0 110.969 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.19 -80.73 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 109.619 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 42.4 m-85 -98.52 63.84 1.51 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.968 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.1 tt0 -85.27 -73.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.269 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.7 t -40.26 -50.02 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -58.33 -48.1 81.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.323 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.427 HD23 ' CB ' ' A' ' 27' ' ' ASN . 15.3 mt -60.86 -35.77 77.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -68.59 -55.26 12.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -56.46 -42.96 79.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.271 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 19' ' ' MET . 41.5 mt -63.42 -53.17 56.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 11.4 ttt85 -42.97 -42.26 3.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.7 -40.46 96.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -65.52 -14.57 61.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 111.0 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 100.36 29.04 6.87 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.5 1.125 . . . . 0.0 110.978 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 20.2 m-85 -100.04 75.35 1.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 0.782 . . . . 0.0 110.952 -179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.528 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -87.24 49.94 1.91 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 18.3 t-20 -131.14 59.6 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.66 -55.54 1.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -46.37 -53.52 10.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.28 -56.95 7.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.427 ' CB ' HD23 ' A' ' 13' ' ' LEU . 62.2 m-20 -43.91 -47.84 8.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.2 -71.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 35.3 mm-40 -41.87 -54.93 3.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.61 -46.25 70.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.148 . . . . 0.0 109.263 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 14.8 mt -64.44 -36.1 83.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.256 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 37.1 mt -68.33 -49.58 65.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.305 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.19 -59.22 4.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 69.8 p -61.72 -47.96 82.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.448 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 113.02 28.21 3.45 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 94.24 58.05 1.25 Allowed Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 6.4 t0 -134.77 103.94 5.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.332 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.406 ' CG1' HD22 ' A' ' 16' ' ' LEU . 53.6 t -63.17 -56.35 17.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -47.71 -55.28 9.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -62.07 -53.35 56.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -47.19 -50.08 21.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . 0.437 HG23 ' CE ' ' A' ' 19' ' ' MET . 71.6 t -49.83 -54.42 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -48.15 -34.9 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.31 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.5 mptt -82.61 -62.82 1.51 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 25.1 mt -40.73 -41.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.9 mtt-85 -58.2 -54.19 49.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 13.1 mt-30 -47.46 -52.92 15.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.21 -58.5 7.68 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -106.34 87.67 2.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.992 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -95.41 157.52 21.94 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.542 1.151 . . . . 0.0 110.983 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 108.7 2.78 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.516 1.798 . . . . 0.0 111.006 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 51.7 p -160.46 130.59 5.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 110.025 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -114.71 98.52 6.91 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 1.097 . . . . 0.0 109.949 -179.923 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.536 1.148 . . . . 0.0 111.005 179.962 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.46 95.88 2.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 0.758 . . . . 0.0 110.024 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.68 161.07 31.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.975 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -82.32 67.82 3.63 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.503 1.127 . . . . 0.0 110.98 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -140.57 146.66 38.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 0.0 109.987 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -153.17 141.48 20.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.998 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.09 -146.48 18.22 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.449 1.093 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 72.13 -78.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 0.789 . . . . 0.0 109.624 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.424 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 43.0 m-85 -99.47 63.62 1.28 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.949 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -83.12 -71.9 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.299 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.5 t -41.12 -49.87 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -58.87 -49.25 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.424 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 17.6 mt -59.5 -31.66 69.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -72.91 -56.79 4.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -57.97 -38.32 75.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.539 HD21 ' CD2' ' A' ' 21' ' ' PHE . 80.4 mt -66.4 -51.43 57.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 42.8 ttt180 -40.52 -43.13 1.79 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.333 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.38 -46.04 81.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.57 1.169 . . . . 0.0 110.007 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.415 ' N ' ' O ' ' A' ' 16' ' ' LEU . 6.9 mtt -53.38 -20.65 4.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 111.055 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.86 15.19 15.37 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.528 1.142 . . . . 0.0 110.986 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.539 ' CD2' HD21 ' A' ' 16' ' ' LEU . 32.5 m-85 -89.79 76.61 7.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.411 ' N ' HD11 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -89.03 51.13 2.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 24' ' ' ARG . 4.2 t-20 -137.38 69.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.75 -59.18 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.296 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -43.07 -67.3 0.29 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -52.15 -53.81 38.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.417 ' CB ' HD23 ' A' ' 13' ' ' LEU . 54.9 m-20 -46.17 -52.79 11.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.415 HD22 ' CD1' ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.99 -68.57 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 11.5 mm-40 -39.22 -50.48 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.38 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.34 -54.44 47.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.3 mt -55.59 -42.13 74.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.415 ' CD1' HD22 ' A' ' 28' ' ' LEU . 27.7 mt -58.17 -57.29 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.46 -62.99 0.98 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.415 HG22 ' N ' ' A' ' 41' ' ' ALA . 54.8 p -56.56 -48.13 77.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.342 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.41 26.29 3.76 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.415 1.072 . . . . 0.0 111.039 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.9 63.18 1.1 Allowed Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -145.73 113.13 6.24 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 0.78 . . . . 0.0 109.313 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.3 t -61.36 -52.97 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -47.86 -56.82 6.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -62.39 -53.67 51.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.415 ' N ' HG22 ' A' ' 34' ' ' THR . . . -46.26 -47.72 18.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.25 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 57.5 t -52.07 -51.68 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.2 -34.92 24.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.334 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.16 -61.61 1.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.51 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.1 mt -41.18 -41.17 1.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -62.72 -56.64 15.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.5 mm-40 -45.5 -53.7 8.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.9 t -45.51 -58.39 3.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.118 . . . . 0.0 110.013 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -141.96 138.17 31.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 110.046 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -112.73 94.72 0.74 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.97 64.35 6.01 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.447 1.762 . . . . 0.0 111.025 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.43 120.1 13.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 14.6 p -148.54 118.94 7.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.979 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 -179.967 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 17.8 p -110.9 -58.69 2.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 0.771 . . . . 0.0 110.019 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.23 135.54 53.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.024 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.8 177.26 44.62 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.472 1.108 . . . . 0.0 111.014 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 35.4 t -115.14 -57.77 2.22 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.492 0.76 . . . . 0.0 110.008 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -103.43 92.79 4.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.975 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -126.15 121.77 4.21 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.523 1.14 . . . . 0.0 110.986 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -133.35 -74.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 0.727 . . . . 0.0 109.581 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.482 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 35.4 m-85 -110.04 61.34 0.6 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -81.61 -73.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 59.6 t -40.81 -54.57 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.445 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 3.2 mt-30 -53.99 -43.07 69.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.098 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.482 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 19.1 mt -67.63 -29.81 69.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -71.64 -52.97 15.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 -59.01 -42.54 90.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.527 HD23 ' CD2' ' A' ' 21' ' ' PHE . 65.7 mt -63.0 -51.57 66.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -38.9 -49.37 1.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.57 -55.56 33.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.964 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.413 ' CE ' HG23 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -45.69 -25.76 0.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 110.92 26.48 4.68 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.527 ' CD2' HD23 ' A' ' 16' ' ' LEU . 39.9 m-85 -95.48 73.25 3.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 0.78 . . . . 0.0 111.049 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -86.33 49.71 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.407 ' O ' ' C ' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -135.29 62.19 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.407 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.58 -62.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.275 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -40.03 -58.86 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.293 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.04 -56.67 18.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.419 ' CB ' HD22 ' A' ' 13' ' ' LEU . 58.9 m-20 -43.21 -52.89 5.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.407 HD21 ' CD1' ' A' ' 32' ' ' ILE . 0.3 OUTLIER -50.94 -67.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 47.8 mm-40 -40.11 -56.73 1.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.53 -53.8 33.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.9 mt -56.32 -46.43 79.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 109.331 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.407 ' CD1' HD21 ' A' ' 28' ' ' LEU . 46.0 mt -53.08 -46.58 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.8 -61.92 2.0 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 75.9 p -55.17 -47.06 75.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.398 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.45 28.39 3.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 93.7 47.17 3.01 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.052 -0.819 . . . . 0.0 111.052 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.419 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 7.8 t0 -125.64 141.62 51.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 41.1 t -90.89 -57.95 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -43.65 -54.2 5.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -63.68 -53.6 48.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.419 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -45.52 -49.9 13.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . 0.413 HG23 ' CE ' ' A' ' 19' ' ' MET . 35.0 t -51.04 -54.1 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -48.91 -33.27 10.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -83.46 -60.73 2.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.515 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 25.0 mt -44.89 -41.88 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.266 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 40.8 mtp85 -60.77 -54.08 49.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.326 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -49.43 -54.4 17.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.17 -60.59 3.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.03 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 30.8 m -46.02 148.64 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.977 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -102.26 -83.58 1.74 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 170.22 20.88 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.508 1.794 . . . . 0.0 111.001 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 24.5 t -118.47 -59.36 1.89 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.546 1.153 . . . . 0.0 109.978 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 39.54 88.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 109.966 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.044 0 O-C-N 124.526 1.141 . . . . 0.0 110.984 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.4 t -80.93 -58.47 3.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 0.769 . . . . 0.0 109.983 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 53.2 m -92.45 121.61 34.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.957 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -175.65 166.19 37.4 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.6 m -47.57 105.01 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 0.775 . . . . 0.0 109.955 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 36.5 m -53.76 120.04 5.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.994 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 174.36 141.88 3.78 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.454 1.096 . . . . 0.0 110.984 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 64.2 m80 -92.95 90.54 7.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 0.755 . . . . 0.0 109.577 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.415 ' O ' ' CG ' ' A' ' 13' ' ' LEU . 24.2 m-85 37.53 51.11 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 111.049 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.8 tt0 -77.08 -73.44 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 63.9 t -40.52 -52.9 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.444 ' HA ' ' CG2' ' A' ' 38' ' ' VAL . 13.9 mp0 -55.29 -46.28 76.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.415 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 16.9 mt -62.86 -33.37 75.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -71.01 -55.96 7.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -53.6 -38.26 63.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.439 HD23 ' CD2' ' A' ' 21' ' ' PHE . 75.4 mt -70.76 -50.76 32.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.12 -49.12 1.78 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.4 t -58.24 -54.14 50.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.018 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.457 ' CE ' HG22 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -47.32 -23.52 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.06 25.16 5.71 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.439 ' CD2' HD23 ' A' ' 16' ' ' LEU . 37.1 m-85 -93.12 72.62 4.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.04 50.19 1.89 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.406 ' ND2' ' HB3' ' A' ' 26' ' ' ALA . 9.5 t-20 -135.07 62.12 1.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.2 OUTLIER -38.74 -59.47 0.94 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -42.69 -60.1 1.69 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.442 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.406 ' HB3' ' ND2' ' A' ' 23' ' ' ASN . . . -59.82 -58.29 9.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.413 ' CB ' HD21 ' A' ' 13' ' ' LEU . 70.0 m-20 -42.22 -50.71 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.246 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.87 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 22.7 mm-40 -39.98 -56.74 1.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.0 -47.98 61.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.4 HD22 ' N ' ' A' ' 37' ' ' ASP . 10.1 mt -60.77 -53.07 61.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 13.5 mt -47.73 -40.23 7.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.33 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.42 -41.71 88.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 36' ' ' GLY . 81.8 p -92.37 38.43 1.01 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.387 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 37.87 30.69 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 79.99 64.9 1.81 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.418 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 16.7 t0 -124.12 145.85 49.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 0.765 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.444 ' CG2' ' HA ' ' A' ' 12' ' ' GLN . 21.8 t -90.08 -65.96 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -45.06 -56.84 4.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -55.26 -54.07 48.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -46.65 -58.42 3.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.258 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . 0.457 HG22 ' CE ' ' A' ' 19' ' ' MET . 55.4 t -42.42 -54.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -47.09 -38.13 10.84 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.319 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 41' ' ' ALA . 3.6 mptt -81.95 -60.63 2.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.403 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 30.6 mt -40.55 -35.47 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.7 mtt180 -70.69 -53.62 14.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 15.4 mm-40 -45.06 -53.72 7.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -64.61 -58.58 5.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 109.997 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 39.5 t -169.05 118.19 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.965 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -110.97 -78.21 0.94 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.497 1.123 . . . . 0.0 111.051 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 160.97 39.59 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.536 1.809 . . . . 0.0 111.03 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.5 t 64.14 110.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.017 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -150.23 -58.75 0.19 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.524 1.14 . . . . 0.0 110.935 179.947 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 110.935 -0.866 . . . . 0.0 110.935 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 m -116.45 123.79 48.37 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.466 0.745 . . . . 0.0 109.969 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 62.29 109.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.996 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 131.45 -87.62 0.29 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.473 1.108 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 63.02 142.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 0.772 . . . . 0.0 109.999 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -128.12 -64.18 0.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.018 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -158.27 177.17 35.07 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 62.1 m80 -156.02 90.57 1.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 0.0 109.583 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 38.6 m-85 37.58 51.12 1.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.443 1.089 . . . . 0.0 110.997 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -75.36 -72.53 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -40.5 -54.27 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.444 ' HG2' ' CG2' ' A' ' 38' ' ' VAL . 2.8 mt-30 -54.28 -44.4 71.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 110.274 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.406 ' N ' ' O ' ' A' ' 10' ' ' GLN . 18.3 mt -67.02 -32.35 73.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -72.95 -53.59 10.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.3 mt-30 -58.53 -47.76 83.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.567 HD23 ' CD2' ' A' ' 21' ' ' PHE . 17.8 mt -56.83 -52.6 64.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.1 ttt85 -40.14 -46.75 2.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 110.346 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.83 -49.91 75.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -20.2 3.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 111.027 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.46 23.88 7.03 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.497 1.123 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.567 ' CD2' HD23 ' A' ' 16' ' ' LEU . 29.2 m-85 -90.92 71.96 6.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.771 . . . . 0.0 111.006 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -83.96 52.71 2.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -139.46 56.74 1.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.66 -62.93 0.55 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -39.57 -50.83 2.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.05 -54.21 16.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 61.2 m-20 -45.65 -50.77 13.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -52.25 -70.1 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 94.4 mm-40 -41.84 -54.59 3.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.3 -52.1 60.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 14.5 mt -57.42 -41.59 80.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 0.0 109.252 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 27.9 mt -60.92 -50.32 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.25 -60.23 3.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.576 1.173 . . . . 0.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.7 p -58.88 -46.07 88.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.396 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.41 33.69 2.07 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 86.68 57.33 2.08 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.429 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 50.5 t0 -139.06 116.86 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 0.785 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.444 ' CG2' ' HG2' ' A' ' 12' ' ' GLN . 55.1 t -68.6 -56.83 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -43.07 -55.35 3.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -64.9 -55.79 17.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -42.99 -49.51 6.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 21.5 t -51.66 -53.65 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.912 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.74 -35.74 23.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -79.86 -59.68 2.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.4 mt -41.02 -48.69 3.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.286 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -54.52 -55.34 30.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.312 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 20.8 mm-40 -50.53 -57.75 7.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 27.5 t -47.24 -56.83 5.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 110.007 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.25 97.7 7.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.011 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 156.18 97.25 0.13 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.555 1.159 . . . . 0.0 110.974 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 95.46 0.98 Allowed 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.519 1.799 . . . . 0.0 110.999 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 54' ' ' GLY . 0.4 OUTLIER -142.72 -54.6 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 110.015 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 67.97 -67.91 0.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.996 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' SER . . . . . . . . 0 CA--C 1.53 1.026 0 O-C-N 124.471 1.107 . . . . 0.0 110.984 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 110.947 -0.861 . . . . 0.0 110.947 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 69.9 m 39.92 85.41 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 0.751 . . . . 0.0 109.988 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 88.8 p -91.98 154.62 18.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 110.019 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.7 107.84 1.71 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.127 . . . . 0.0 111.029 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.3 t -145.7 88.18 1.82 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 0.777 . . . . 0.0 109.952 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 55.7 m -151.45 98.36 2.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.523 1.139 . . . . 0.0 109.966 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -132.09 -111.39 1.33 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.522 1.138 . . . . 0.0 110.959 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 68.7 m80 -129.53 90.5 3.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 0.759 . . . . 0.0 109.586 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 35.9 m-85 37.47 51.23 1.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 111.015 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -74.15 -69.64 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 46.5 t -41.88 -60.69 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.443 ' NE2' ' O ' ' A' ' 36' ' ' GLY . 11.2 mp0 -48.05 -46.74 33.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.468 ' CD2' ' HG3' ' A' ' 24' ' ' ARG . 17.0 mt -63.09 -33.09 74.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.65 -56.55 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.46 -45.95 73.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.543 HD23 ' CD2' ' A' ' 21' ' ' PHE . 87.4 mt -60.05 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 35.0 ttt180 -40.47 -43.78 1.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 30.5 t -62.03 -47.39 84.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.007 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.411 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -55.94 -17.59 7.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.988 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.22 20.28 8.4 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.492 1.12 . . . . 0.0 110.958 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.543 ' CD2' HD23 ' A' ' 16' ' ' LEU . 37.8 m-85 -94.87 77.49 3.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.521 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.33 47.1 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.405 ' ND2' ' HB1' ' A' ' 26' ' ' ALA . 7.7 t-20 -129.57 57.37 1.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.468 ' HG3' ' CD2' ' A' ' 13' ' ' LEU . 1.5 ttt180 -38.86 -61.02 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -39.52 -62.35 0.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.316 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.405 ' HB1' ' ND2' ' A' ' 23' ' ' ASN . . . -60.45 -54.42 45.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -42.49 -51.66 4.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -51.53 -71.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 37.2 mm-40 -39.38 -56.1 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.331 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -52.06 -50.29 61.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.6 mt -59.65 -51.09 71.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 17.2 mt -49.01 -40.45 12.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.63 -42.72 86.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' GLY . 66.4 p -89.93 38.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.38 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.65 29.69 0.08 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.556 1.16 . . . . 0.0 111.005 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.443 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 82.14 62.29 1.92 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . 0.45 ' O ' ' CB ' ' A' ' 41' ' ' ALA . 14.7 t0 -121.41 139.44 53.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 0.747 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.415 HG23 ' CG ' ' A' ' 12' ' ' GLN . 53.6 t -84.39 -57.91 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -51.25 -60.2 3.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -52.34 -49.23 64.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.45 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -50.51 -56.96 9.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 42.1 t -43.85 -54.41 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.49 -33.76 15.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.289 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 20.0 mttm -83.91 -61.25 1.87 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 33.7 mt -41.05 -41.94 1.82 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . 0.421 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 9.9 mtp-105 -57.98 -54.56 45.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.1 mm-40 -53.35 -56.11 19.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.318 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.45 -56.82 13.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.957 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 5.8 t -145.58 103.11 3.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.024 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -113.13 95.57 0.77 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.478 1.112 . . . . 0.0 111.045 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 135.21 18.78 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.463 1.77 . . . . 0.0 110.985 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 78.2 p -111.99 121.42 44.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 110.035 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 7.4 m 69.34 -70.54 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 109.993 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.527 1.142 . . . . 0.0 110.967 -179.963 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -111.55 90.03 3.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.43 0.724 . . . . 0.0 110.001 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -165.31 83.68 0.36 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 109.981 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -73.85 74.44 1.15 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.535 1.147 . . . . 0.0 111.035 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 14.8 p -88.3 135.38 33.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 0.781 . . . . 0.0 110.022 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 62.3 m -70.04 134.17 47.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.987 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 100.52 107.66 2.96 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.502 1.127 . . . . 0.0 110.969 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -56.11 -81.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.634 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.499 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 17.8 m-85 -110.23 57.58 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 111.017 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.2 tt0 -81.06 -72.39 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.1 t -41.62 -49.31 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 11.9 mp0 -59.92 -40.85 90.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 110.269 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.499 ' CD1' ' O ' ' A' ' 9' ' ' PHE . 21.9 mt -71.46 -24.82 62.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 109.232 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.6 tt0 -70.58 -54.0 13.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -56.69 -49.36 75.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.272 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 50.2 mt -49.67 -56.1 11.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.99 -51.1 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.51 -51.63 67.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.444 ' HE3' ' CG1' ' A' ' 38' ' ' VAL . 0.2 OUTLIER -51.83 -23.27 4.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 -179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.96 5.33 13.68 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.469 1.106 . . . . 0.0 110.99 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.447 ' CD1' HD13 ' A' ' 45' ' ' LEU . 38.4 m-85 -86.23 70.61 10.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 111.035 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.496 ' N ' ' CD1' ' A' ' 22' ' ' LEU . 2.4 mp -82.58 52.47 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 17.6 t-20 -133.18 64.79 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.72 -60.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -67.46 0.27 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -53.61 -55.38 26.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.405 ' CB ' ' CD2' ' A' ' 13' ' ' LEU . 98.1 m-20 -44.27 -47.55 9.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.433 HD12 ' CD1' ' A' ' 13' ' ' LEU . 0.3 OUTLIER -59.09 -67.86 0.33 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' GLN . . . . . . . . . . . . . 35.4 mm-40 -39.45 -50.94 2.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.079 . . . . 0.0 110.255 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.39 -49.87 75.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 9.9 mt -59.95 -36.73 77.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 21.5 mt -66.39 -50.14 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.306 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -51.73 -58.45 6.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.3 p -61.23 -49.1 78.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.406 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.03 33.86 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.464 1.102 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 88.2 61.31 1.49 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -146.41 105.49 3.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . 0.444 ' CG1' ' HE3' ' A' ' 19' ' ' MET . 42.9 t -59.69 -56.11 19.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.138 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -42.34 -54.1 3.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -64.75 -54.41 31.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -44.52 -47.59 10.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 31.9 t -50.74 -51.62 19.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -52.81 -34.57 54.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.2 mptt -79.86 -57.25 3.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.447 HD13 ' CD1' ' A' ' 21' ' ' PHE . 22.8 mt -41.45 -51.02 3.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 7.0 mtp180 -52.4 -56.78 12.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.1 mm-40 -47.13 -62.49 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.318 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.6 m -41.21 -55.24 2.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.981 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.7 t -130.61 95.37 3.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.439 1.087 . . . . 0.0 109.997 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -101.78 158.0 18.58 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.551 1.157 . . . . 0.0 110.999 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 82.37 2.01 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.477 1.777 . . . . 0.0 111.001 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -109.35 137.86 46.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.443 1.089 . . . . 0.0 110.011 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 72.3 p -62.52 99.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.036 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.487 1.117 . . . . 0.0 110.996 -179.985 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.748 ' HB3' HD13 ' A' ' 31' ' ' LEU . 57.9 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.521 0.201 . . . . 0.0 111.002 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 2.8 tt0 -81.41 -74.41 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.409 ' N ' ' CG ' ' A' ' 10' ' ' GLN . 85.9 t -41.48 -54.26 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.715 ' HB3' HG22 ' A' ' 38' ' ' VAL . 5.8 mp0 -52.75 -42.1 64.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.505 HD21 ' HB2' ' A' ' 27' ' ' ASN . 12.9 mt -67.23 -44.93 78.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -40.35 -65.27 0.42 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.305 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -48.15 -58.89 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 37.3 mt -45.02 -52.73 8.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -46.56 -45.99 19.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -46.18 88.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.2 mmm -55.61 -20.34 13.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.682 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 107.79 18.32 10.18 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.448 1.093 . . . . 0.0 110.998 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 15.0 m-85 -87.48 71.64 9.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 0.78 . . . . 0.0 111.01 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.682 HD22 ' O ' ' A' ' 20' ' ' GLY . 0.2 OUTLIER -83.22 52.22 2.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.258 -179.936 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.6 t-20 -141.37 51.22 1.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -46.86 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -47.64 -51.59 20.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.03 -51.39 25.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.122 . . . . 0.0 109.339 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.505 ' HB2' HD21 ' A' ' 13' ' ' LEU . 57.9 m-20 -47.2 -49.06 23.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.825 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -51.94 -69.84 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.858 ' HA ' HD12 ' A' ' 32' ' ' ILE . 45.3 mm-40 -39.05 -52.89 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.09 -51.5 69.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.748 HD13 ' HB3' ' A' ' 9' ' ' PHE . 12.8 mt -54.67 -39.13 67.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.858 HD12 ' HA ' ' A' ' 29' ' ' GLN . 21.7 mt -63.31 -47.98 89.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.78 -58.01 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 60.7 p -62.09 -46.35 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.49 26.85 3.53 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.488 1.117 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.403 ' HA2' ' CE1' ' A' ' 9' ' ' PHE . . . 112.49 -29.51 8.21 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -48.82 129.4 16.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.715 HG22 ' HB3' ' A' ' 12' ' ' GLN . 91.0 t -90.35 -58.16 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 17.2 t0 -41.97 -53.16 3.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.92 -56.42 21.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -44.31 -54.59 5.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 63.3 t -45.47 -54.11 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -52.12 -30.85 28.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.349 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 41' ' ' ALA . 0.6 OUTLIER -83.19 -57.67 3.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.5 mt -44.13 -49.74 8.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 51.7 mtp180 -53.49 -54.89 30.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.273 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.7 mt-30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.951 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.776 ' HB3' HD13 ' A' ' 31' ' ' LEU . 30.6 m-85 . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.518 0.199 . . . . 0.0 110.959 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 -93.39 -70.57 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.29 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -43.51 -42.31 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.68 ' HG2' HG23 ' A' ' 38' ' ' VAL . 9.6 mp0 -67.6 -47.81 68.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.681 HD12 ' O ' ' A' ' 9' ' ' PHE . 21.1 mt -61.84 -27.83 69.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -79.88 -56.68 4.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -55.33 -38.5 68.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.261 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.534 HD21 HG13 ' A' ' 38' ' ' VAL . 66.9 mt -66.66 -49.29 66.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.495 ' NH1' ' NH2' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -43.5 -46.9 7.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.307 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.68 -51.24 70.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -50.52 -23.63 2.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.502 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 112.06 21.14 6.42 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.534 1.146 . . . . 0.0 110.962 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 39.1 m-85 -90.97 75.25 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 0.788 . . . . 0.0 111.033 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.634 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -86.87 48.3 1.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -140.32 60.67 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.495 ' NH2' ' NH1' ' A' ' 17' ' ' ARG . 9.5 mtt180 -42.89 -58.17 2.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.96 -51.27 1.79 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.7 -50.49 43.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 63.6 m-20 -47.82 -50.57 25.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.959 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -51.87 -68.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.665 ' HA ' HD12 ' A' ' 32' ' ' ILE . 24.0 mm-40 -40.98 -53.32 2.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.453 ' O ' HG23 ' A' ' 34' ' ' THR . . . -55.85 -53.86 51.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.776 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.4 mt -55.23 -43.39 74.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.959 HD11 HD23 ' A' ' 28' ' ' LEU . 27.8 mt -56.7 -48.55 80.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -56.29 -59.79 4.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.453 HG23 ' O ' ' A' ' 30' ' ' ALA . 76.6 p -54.68 -43.79 72.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.352 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.59 31.74 2.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.444 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 88.85 46.56 4.48 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.511 ' O ' HD23 ' A' ' 31' ' ' LEU . 7.8 t70 -127.17 140.98 51.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 0.795 . . . . 0.0 109.275 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.68 HG23 ' HG2' ' A' ' 12' ' ' GLN . 45.7 t -88.59 -61.25 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -41.6 -52.77 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.484 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -61.54 -51.41 68.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.099 . . . . 0.0 109.262 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.433 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -51.47 -57.31 9.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.932 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 71.8 t -45.11 -52.51 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -50.5 -35.25 28.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.324 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 7.0 mptt -82.54 -60.99 2.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 23.5 mt -41.19 -42.49 2.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -63.18 -57.02 11.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 110.356 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.67 ' HB3' HD13 ' A' ' 31' ' ' LEU . 29.8 m-85 . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.547 0.213 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -93.2 -72.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 43.7 t -40.71 -43.28 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.69 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.5 mt-30 -66.55 -49.87 65.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.557 HD12 ' O ' ' A' ' 9' ' ' PHE . 19.2 mt -59.57 -29.1 67.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.253 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -79.14 -63.12 1.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.352 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 17.6 mt-30 -52.09 -45.78 64.98 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.49 ' CD2' HG13 ' A' ' 38' ' ' VAL . 39.7 mt -56.56 -48.88 76.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.62 -44.25 12.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.97 -42.16 97.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.987 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.415 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -61.12 -13.2 15.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 110.995 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.22 19.64 9.29 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.482 1.114 . . . . 0.0 111.044 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.587 ' C ' HD13 ' A' ' 22' ' ' LEU . 38.8 m-85 -100.3 81.23 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 0.786 . . . . 0.0 111.022 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.808 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.8 31.45 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.417 1.073 . . . . 0.0 109.287 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -123.31 82.42 2.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -45.98 89.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -46.28 -52.37 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.296 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.32 -53.49 14.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 76.8 m-20 -45.06 -45.48 10.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.731 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -57.5 -70.99 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.778 ' HA ' HD12 ' A' ' 32' ' ' ILE . 21.9 mm-40 -42.83 -54.77 3.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.092 . . . . 0.0 110.31 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.96 -51.04 67.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.67 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.3 mt -57.21 -42.2 80.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.778 HD12 ' HA ' ' A' ' 29' ' ' GLN . 23.6 mt -56.63 -51.75 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.267 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -47.8 -58.66 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 65.3 p -61.68 -43.44 98.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 110.368 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 107.09 35.1 2.8 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.519 1.137 . . . . 0.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 84.51 67.35 1.43 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.731 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 24.8 t0 -148.37 115.89 6.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.69 HG23 ' HG2' ' A' ' 12' ' ' GLN . 53.6 t -64.66 -55.46 21.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -48.47 -58.28 4.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.731 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -59.86 -51.74 68.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -48.43 -52.23 23.1 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.679 HG23 ' O ' ' A' ' 38' ' ' VAL . 52.9 t -48.34 -54.93 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -47.05 -37.43 9.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.263 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.36 -59.79 2.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.436 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 18.6 mt -43.9 -47.07 8.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 -56.35 -57.82 10.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 19.4 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.754 ' HB3' HD13 ' A' ' 31' ' ' LEU . 33.6 m-85 . . . . . 0 N--CA 1.454 -0.268 0 CA-C-O 120.525 0.202 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 14' ' ' GLU . 4.5 tt0 -87.18 -72.68 0.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.09 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.6 t -41.06 -49.83 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.649 ' HG2' HG23 ' A' ' 38' ' ' VAL . 6.7 mp0 -59.43 -44.34 92.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.143 . . . . 0.0 110.282 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.832 HD22 ' HG3' ' A' ' 24' ' ' ARG . 22.5 mt -67.33 -26.01 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.3 tt0 -77.74 -56.05 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.278 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -57.24 -39.47 75.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.271 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.429 HD21 HG13 ' A' ' 38' ' ' VAL . 70.3 mt -65.83 -53.31 41.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.253 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -40.95 -43.69 2.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 110.305 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.53 78.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.475 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.17 -21.76 5.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 110.974 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.476 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 109.82 18.99 8.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 38.6 m-85 -91.13 73.96 6.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 0.74 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.643 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.33 51.71 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.4 t-20 -136.7 57.95 1.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.832 ' HG3' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.91 -61.16 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.321 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -39.06 -58.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.79 -56.67 17.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -42.43 -50.22 5.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.691 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -52.42 -70.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.729 ' HA ' HD12 ' A' ' 32' ' ' ILE . 6.3 mm-40 -41.09 -54.22 2.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.67 -50.65 65.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.754 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -56.76 -50.0 73.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.729 HD12 ' HA ' ' A' ' 29' ' ' GLN . 12.8 mt -50.74 -41.25 20.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.09 -41.67 97.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 36' ' ' GLY . 72.8 p -91.84 35.56 0.97 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 40.81 28.08 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 85.28 63.97 1.55 Allowed Glycine 0 CA--C 1.531 1.058 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.631 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 10.9 t0 -126.61 145.01 50.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 0.788 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.649 HG23 ' HG2' ' A' ' 12' ' ' GLN . 43.1 t -90.91 -60.87 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -45.03 -58.15 3.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.349 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.52 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -56.99 -48.35 78.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.631 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -52.87 -56.79 13.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.475 HG21 ' CE ' ' A' ' 19' ' ' MET . 79.4 t -45.47 -54.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.324 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -49.29 -31.91 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.335 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.404 ' N ' ' O ' ' A' ' 41' ' ' ALA . 17.1 mttm -85.92 -59.84 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 51.0 mt -44.42 -42.59 7.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 44.6 mtt180 -54.79 -54.45 42.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.449 1.093 . . . . 0.0 110.322 179.974 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.684 ' O ' HD12 ' A' ' 13' ' ' LEU . 38.3 m-85 . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.533 0.206 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -87.78 -72.76 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 61.5 t -41.56 -46.23 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.58 ' CG ' HG23 ' A' ' 38' ' ' VAL . 6.9 mp0 -63.04 -44.8 94.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.684 HD12 ' O ' ' A' ' 9' ' ' PHE . 20.9 mt -66.15 -26.98 67.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -80.76 -56.93 3.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 14.8 mt-30 -56.59 -41.38 76.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.822 HD21 HG13 ' A' ' 38' ' ' VAL . 78.3 mt -63.24 -52.18 63.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.1 ttt-85 -40.64 -42.9 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.16 -45.61 91.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.487 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -58.23 -16.05 12.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.133 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.0 26.34 6.09 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.566 1.166 . . . . 0.0 110.993 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.613 ' C ' HD13 ' A' ' 22' ' ' LEU . 39.0 m-85 -99.66 80.76 2.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 0.764 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.779 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -93.5 40.94 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.133 . . . . 0.0 109.306 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -130.79 59.45 1.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -40.04 -54.93 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -41.38 -56.79 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.328 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.89 -52.74 47.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 65.1 m-20 -44.48 -48.89 10.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.885 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.82 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.753 ' HA ' HD12 ' A' ' 32' ' ' ILE . 89.4 mm-40 -41.17 -54.76 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.95 -44.97 74.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.577 HD13 ' HB3' ' A' ' 9' ' ' PHE . 11.6 mt -62.74 -49.39 75.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.885 HD11 HD23 ' A' ' 28' ' ' LEU . 11.6 mt -52.0 -42.81 35.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.38 -45.34 94.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.6 p -90.22 22.18 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.549 1.156 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 42.89 58.46 3.65 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 0.0 110.979 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 59.86 78.18 0.15 Allowed Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.497 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 40.1 t0 -147.48 120.83 9.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 0.769 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.822 HG13 HD21 ' A' ' 16' ' ' LEU . 88.8 t -75.06 -60.54 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -41.44 -53.05 3.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.451 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -65.52 -61.13 2.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.497 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -40.45 -45.52 2.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 38' ' ' VAL . 96.4 t -55.67 -50.53 66.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 40' ' ' ALA . 12.2 mm-40 -50.22 -34.39 22.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 52.1 mt -41.59 -40.33 1.86 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.155 . . . . 0.0 109.256 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 20.8 mtp180 -59.75 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.99 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.689 ' O ' HD12 ' A' ' 13' ' ' LEU . 31.3 m-85 . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.481 0.181 . . . . 0.0 111.004 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.8 tt0 -84.85 -72.7 0.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 39.7 t -40.61 -56.36 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.65 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.9 mt-30 -52.88 -41.9 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.689 HD12 ' O ' ' A' ' 9' ' ' PHE . 23.1 mt -70.89 -25.28 62.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.414 ' N ' ' O ' ' A' ' 10' ' ' GLN . 1.5 tt0 -77.04 -55.29 5.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 32.4 mt-30 -56.86 -43.38 81.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 19' ' ' MET . 84.9 mt -60.88 -54.16 48.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.91 -39.47 0.84 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.325 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -47.3 72.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.971 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.497 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.1 -21.18 4.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 111.033 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.02 27.0 5.02 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.485 ' C ' HD13 ' A' ' 22' ' ' LEU . 39.2 m-85 -99.82 76.55 1.97 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.769 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.798 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.71 50.44 2.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.412 ' O ' ' C ' ' A' ' 24' ' ' ARG . 1.0 OUTLIER -145.48 52.67 1.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.4 OUTLIER -38.03 -48.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -38.69 -50.25 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.71 -52.02 16.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.415 ' HB2' HD21 ' A' ' 13' ' ' LEU . 61.3 m-20 -45.68 -46.34 14.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.904 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.76 -68.44 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.758 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.0 mm-40 -40.08 -51.64 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.246 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.437 ' O ' HG23 ' A' ' 34' ' ' THR . . . -59.43 -54.53 45.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.624 HD13 ' HB3' ' A' ' 9' ' ' PHE . 6.8 mt -52.33 -41.6 63.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.904 HD11 HD23 ' A' ' 28' ' ' LEU . 22.0 mt -58.77 -46.61 90.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.48 -57.57 12.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 109.242 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.437 HG23 ' O ' ' A' ' 30' ' ' ALA . 68.9 p -56.48 -45.67 80.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.94 31.7 2.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.448 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 89.19 50.71 3.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.679 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 3.8 t70 -124.28 143.81 50.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.65 HG23 ' HG2' ' A' ' 12' ' ' GLN . 46.2 t -91.0 -59.91 2.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -50.51 -55.23 16.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.679 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -56.0 -46.05 78.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.566 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -54.9 -50.54 68.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.497 HG21 ' CE ' ' A' ' 19' ' ' MET . 51.5 t -50.91 -53.0 15.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -49.66 -32.1 12.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.332 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 12.5 mttm -84.94 -58.44 2.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 34.8 mt -45.92 -46.0 15.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.317 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 74.7 mtt-85 -57.97 -53.84 53.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 110.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.0 mm-40 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 110.294 -179.991 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.496 ' HB3' HD13 ' A' ' 31' ' ' LEU . 49.9 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.55 0.214 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.0 tt0 -84.91 -72.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 110.272 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.7 t -40.88 -51.88 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.647 ' HG2' HG23 ' A' ' 38' ' ' VAL . 3.6 mt-30 -56.47 -47.31 79.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.401 HD12 ' O ' ' A' ' 9' ' ' PHE . 15.8 mt -62.25 -35.01 77.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.9 -55.98 5.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.7 mt-30 -54.67 -44.41 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.277 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.696 HD21 HG13 ' A' ' 38' ' ' VAL . 75.9 mt -61.68 -52.12 65.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.3 ttt180 -39.11 -43.17 1.01 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.457 1.098 . . . . 0.0 110.356 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.51 -48.52 77.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.698 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.19 -20.01 3.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.34 24.5 6.77 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.486 1.116 . . . . 0.0 111.022 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.461 ' CD2' HD22 ' A' ' 16' ' ' LEU . 41.0 m-85 -95.98 72.75 2.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 0.787 . . . . 0.0 110.97 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.636 HD22 ' H ' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -84.12 51.14 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -141.95 57.04 1.48 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.0 mtm180 -39.78 -55.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 110.313 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.88 -49.82 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.336 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.82 -51.8 17.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 71.7 m-20 -45.99 -44.46 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.255 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.816 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -58.8 -70.62 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.753 ' HA ' HD12 ' A' ' 32' ' ' ILE . 78.1 mm-40 -40.97 -53.2 3.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.51 -51.11 70.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.496 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -56.02 -43.67 77.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.816 HD11 HD23 ' A' ' 28' ' ' LEU . 19.8 mt -56.09 -52.21 53.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.258 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -48.94 -59.17 3.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.2 p -59.45 -42.81 92.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 110.384 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 108.56 31.94 3.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 111.004 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.63 62.17 1.48 Allowed Glycine 0 CA--C 1.529 0.966 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.686 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 5.0 t0 -141.95 121.61 13.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 0.735 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.696 HG13 HD21 ' A' ' 16' ' ' LEU . 84.9 t -72.34 -59.04 3.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.43 -58.47 3.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.686 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -58.07 -50.52 73.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.585 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -49.96 -53.63 25.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.698 HG21 ' CE ' ' A' ' 19' ' ' MET . 50.9 t -46.05 -53.19 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -47.96 -39.39 19.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.77 -59.84 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.5 mt -40.82 -44.94 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.4 mtt-85 -60.1 -55.61 31.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.988 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.776 ' HB3' HD13 ' A' ' 31' ' ' LEU . 33.2 m-85 . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.543 0.211 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.7 tt0 -79.12 -71.9 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.8 t -41.03 -45.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.294 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.581 ' CG ' HG23 ' A' ' 38' ' ' VAL . 14.6 mp0 -63.58 -48.93 75.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.467 HD11 HD12 ' A' ' 28' ' ' LEU . 19.8 mt -60.53 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.04 -55.69 4.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -58.71 -46.44 87.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.541 ' CD1' HD11 ' A' ' 31' ' ' LEU . 12.7 mt -54.68 -53.21 57.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -40.49 -47.66 2.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 110.255 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.49 -46.48 89.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.019 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 4.2 mmm -56.21 -17.65 8.04 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.99 22.98 7.63 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.429 ' C ' HD13 ' A' ' 22' ' ' LEU . 27.6 m-85 -94.8 74.18 3.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 0.771 . . . . 0.0 111.005 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.707 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.41 48.54 1.64 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -141.93 58.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.5 mtt180 -38.98 -51.94 1.8 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -39.54 -62.73 0.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.91 -53.87 49.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 61.9 m-20 -42.29 -46.73 4.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.789 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -56.92 -69.2 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.676 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.8 mm-40 -41.84 -54.67 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.68 -52.77 58.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.776 HD13 ' HB3' ' A' ' 9' ' ' PHE . 7.7 mt -56.37 -37.96 70.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.789 HD11 HD23 ' A' ' 28' ' ' LEU . 37.6 mt -64.03 -46.58 93.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.42 -56.71 15.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.9 p -60.52 -49.09 78.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.415 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 117.48 34.06 1.24 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.2 50.26 3.71 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.596 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 23.3 t0 -131.1 138.48 49.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.581 HG23 ' CG ' ' A' ' 12' ' ' GLN . 56.3 t -87.68 -61.93 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 38' ' ' VAL . 34.6 t70 -40.55 -51.49 2.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.485 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -66.1 -57.18 8.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.596 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -43.34 -46.39 6.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.455 HG23 ' O ' ' A' ' 38' ' ' VAL . 56.0 t -52.96 -52.43 28.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -51.33 -31.07 20.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.275 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 30.6 mt -42.91 -44.71 4.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.93 -59.81 4.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.995 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.653 ' HB3' HD13 ' A' ' 31' ' ' LEU . 20.9 m-85 . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.477 0.179 . . . . 0.0 110.988 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -87.44 -72.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 83.8 t -40.89 -51.89 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.601 ' HB3' HD21 ' A' ' 31' ' ' LEU . 6.1 mp0 -57.07 -47.58 80.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.54 HD12 ' O ' ' A' ' 9' ' ' PHE . 17.8 mt -62.52 -30.91 71.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -73.59 -54.32 8.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -56.08 -42.7 77.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.299 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.488 HD21 HG13 ' A' ' 38' ' ' VAL . 98.1 mt -64.2 -52.99 56.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 18.6 ttt180 -38.89 -44.02 1.01 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.65 -51.18 68.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 110.005 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.694 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -49.53 -25.48 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.646 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 111.04 17.26 9.05 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.0 111.014 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 40.8 m-85 -88.53 72.57 8.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 111.013 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.646 HD22 ' O ' ' A' ' 20' ' ' GLY . 0.2 OUTLIER -83.19 52.35 2.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 10.2 t-20 -134.45 62.6 1.64 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.137 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.94 -61.09 0.78 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -41.44 -63.07 0.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.282 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -55.96 -57.5 11.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -43.24 -56.2 3.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.872 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -47.58 -67.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.744 ' HA ' HD12 ' A' ' 32' ' ' ILE . 2.9 mm-40 -44.24 -58.33 2.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.4 -47.25 56.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.653 HD13 ' HB3' ' A' ' 9' ' ' PHE . 10.2 mt -60.04 -52.75 64.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.872 HD11 HD23 ' A' ' 28' ' ' LEU . 15.0 mt -47.83 -41.93 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.03 -43.19 93.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' GLY . 67.9 p -90.15 38.1 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.414 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.58 31.31 0.12 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.541 1.151 . . . . 0.0 110.979 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 78.71 66.31 1.73 Allowed Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.669 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 27.6 t0 -129.49 148.04 51.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 0.733 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.5 ' O ' HG23 ' A' ' 42' ' ' VAL . 47.8 t -90.99 -53.52 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -51.58 -67.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -49.42 -45.62 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.669 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -54.51 -59.11 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.694 HG21 ' CE ' ' A' ' 19' ' ' MET . 42.7 t -43.39 -55.49 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -47.22 -34.59 6.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.105 . . . . 0.0 110.322 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 6.5 mptt -84.72 -63.23 1.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.2 mt -41.6 -33.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 57.2 mtp180 -66.28 -52.15 50.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.992 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.693 ' O ' HD12 ' A' ' 13' ' ' LEU . 36.7 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.493 0.187 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.6 tt0 -86.54 -73.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.311 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.8 t -40.14 -50.57 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.603 ' HB3' HD21 ' A' ' 31' ' ' LEU . 5.7 mp0 -58.63 -45.2 89.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.693 HD12 ' O ' ' A' ' 9' ' ' PHE . 20.7 mt -65.79 -27.88 68.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.36 -55.07 6.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 -56.32 -39.35 72.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 71.2 mt -67.18 -46.09 74.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.4 ttt85 -47.34 -48.19 25.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -58.15 -48.36 80.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 110.015 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.25 5.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.471 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 105.42 25.55 6.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.546 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 27.8 m-85 -94.13 71.97 3.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 0.0 111.016 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.638 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -83.81 51.44 2.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.319 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.418 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 5.3 t-20 -135.68 57.34 1.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.489 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.17 -62.66 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.286 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -38.89 -52.65 1.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.294 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.418 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -68.99 -55.83 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -43.22 -47.47 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 1.096 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.84 -68.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.591 ' HA ' HD12 ' A' ' 32' ' ' ILE . 24.5 mm-40 -38.96 -55.34 1.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.347 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.18 -53.3 52.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.658 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.0 mt -57.65 -37.5 73.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 1.096 HD11 HD23 ' A' ' 28' ' ' LEU . 26.2 mt -64.45 -48.74 83.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.59 -56.97 14.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.4 p -59.23 -48.92 79.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.366 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.76 31.72 2.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.433 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 91.53 46.48 3.74 Favored Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.67 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 2.5 t70 -122.9 137.0 55.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 0.0 109.263 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.63 ' O ' HG23 ' A' ' 42' ' ' VAL . 52.1 t -88.28 -60.71 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t0 -43.94 -55.73 4.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.247 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.538 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -60.7 -52.09 66.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.67 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -48.38 -44.41 34.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.63 HG23 ' O ' ' A' ' 38' ' ' VAL . 74.6 t -56.6 -51.82 61.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -48.05 -39.8 21.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.75 -59.49 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.546 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.4 mt -40.51 -44.67 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ARG . . . . . 0.413 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 10.5 mtp-105 -61.04 -54.86 39.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.264 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 8.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.886 ' HB3' HD13 ' A' ' 31' ' ' LEU . 44.6 m-85 . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.518 0.199 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -87.79 -74.05 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 73.2 t -40.41 -39.66 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.586 ' HB3' HD21 ' A' ' 31' ' ' LEU . 8.4 mp0 -69.49 -50.34 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.651 HD13 ' HD2' ' A' ' 24' ' ' ARG . 15.7 mt -57.51 -34.69 69.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -72.29 -53.45 12.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.8 mt-30 -60.9 -39.32 88.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.0 110.347 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.701 HD21 HG13 ' A' ' 38' ' ' VAL . 83.2 mt -65.18 -46.39 81.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.5 ttt180 -47.0 -44.41 20.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.98 -41.27 99.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 5.7 mtt -62.28 -13.08 24.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.976 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 99.33 21.97 13.9 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.507 1.129 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.531 ' C ' HD13 ' A' ' 22' ' ' LEU . 22.2 m-85 -96.11 77.62 3.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 0.742 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.782 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.27 46.7 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.607 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.5 OUTLIER -135.9 88.53 2.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.651 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -61.2 -53.85 51.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -45.18 -46.01 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 110.247 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.607 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -76.0 -56.21 4.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -44.85 -39.78 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.989 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -64.41 -70.18 0.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.608 ' HA ' HD12 ' A' ' 32' ' ' ILE . 8.5 mm-40 -39.23 -51.48 1.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.67 -52.41 65.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.886 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.7 mt -57.96 -33.75 69.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.989 HD11 HD23 ' A' ' 28' ' ' LEU . 31.7 mt -70.46 -56.49 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.86 -50.63 10.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 39.2 p -70.64 -49.46 47.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.51 31.86 2.47 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 90.47 59.71 1.43 Allowed Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 50.2 t0 -142.39 104.02 4.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 0.773 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.701 HG13 HD21 ' A' ' 16' ' ' LEU . 98.8 t -60.79 -42.63 93.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -52.63 -65.78 0.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -55.6 -50.58 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -48.26 -53.22 17.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.524 HG23 ' O ' ' A' ' 38' ' ' VAL . 13.2 t -49.43 -52.0 12.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.368 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -52.0 -27.76 14.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.4 mttm -88.93 -58.38 2.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.438 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 24.8 mt -45.08 -37.95 4.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.2 mtp180 -61.18 -53.99 49.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 110.263 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.516 ' O ' HD12 ' A' ' 13' ' ' LEU . 25.5 m-85 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.514 0.197 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -76.86 -71.05 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 38.9 t -40.48 -54.23 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.704 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.5 mt-30 -55.61 -46.42 77.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.902 HD11 HD12 ' A' ' 28' ' ' LEU . 25.6 mt -64.78 -23.2 67.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.085 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -79.93 -58.13 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -54.14 -36.36 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.551 HD21 HG13 ' A' ' 38' ' ' VAL . 77.8 mt -65.01 -51.96 58.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ARG . . . . . 0.633 ' HG3' HD12 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -41.91 -42.39 2.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.249 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.91 -45.27 90.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.019 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.786 ' HE1' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -57.85 -15.74 9.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 111.019 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.31 19.6 8.33 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.537 1.148 . . . . 0.0 110.978 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.6 ' C ' HD13 ' A' ' 22' ' ' LEU . 43.6 m-85 -98.58 81.38 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.813 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.71 32.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -179.951 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.734 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 1.0 OUTLIER -119.76 78.12 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.75 -59.46 3.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -44.53 -63.59 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.246 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.734 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -54.42 -55.82 24.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.411 ' HB3' HD23 ' A' ' 13' ' ' LEU . 77.0 m-20 -45.74 -55.93 5.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 1.064 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -49.28 -65.63 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.627 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.0 mm-40 -39.01 -53.06 1.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.267 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.633 ' O ' HG23 ' A' ' 34' ' ' THR . . . -57.32 -50.99 71.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.672 HD21 ' HB3' ' A' ' 12' ' ' GLN . 6.0 mt -58.78 -32.53 69.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 1.064 HD11 HD23 ' A' ' 28' ' ' LEU . 31.0 mt -71.06 -43.66 75.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.84 -51.43 69.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 30' ' ' ALA . 64.2 p -64.29 -50.08 69.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.399 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 116.11 36.6 1.11 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.504 1.127 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.436 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 87.74 39.16 7.21 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.519 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 35.8 t0 -121.0 138.18 54.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.704 HG23 ' HG2' ' A' ' 12' ' ' GLN . 75.0 t -87.21 -63.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -41.32 -49.36 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.519 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.8 -53.53 52.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.467 ' N ' HG21 ' A' ' 34' ' ' THR . . . -46.44 -52.53 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.786 HG21 ' HE1' ' A' ' 19' ' ' MET . 40.0 t -46.79 -54.79 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -48.21 -35.9 12.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 110.324 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.7 mptt -81.56 -62.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.476 HD13 ' CD1' ' A' ' 21' ' ' PHE . 21.2 mt -41.31 -43.59 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.8 mtt180 -59.82 -54.04 50.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 110.273 -179.993 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.564 ' O ' HD12 ' A' ' 13' ' ' LEU . 43.4 m-85 . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.518 0.199 . . . . 0.0 110.968 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.412 ' HG3' ' N ' ' A' ' 11' ' ' VAL . 3.5 tp-100 -83.86 -69.57 0.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.412 ' N ' ' HG3' ' A' ' 10' ' ' GLN . 43.9 t -44.32 -61.66 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.612 ' HB3' HD21 ' A' ' 31' ' ' LEU . 4.4 mt-30 -46.6 -41.21 14.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.564 HD12 ' O ' ' A' ' 9' ' ' PHE . 13.7 mt -67.16 -42.75 83.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -45.21 -70.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.4 mt-30 -45.48 -59.34 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 69.4 mt -45.48 -53.33 9.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -46.73 -51.16 16.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 47.0 t -57.26 -49.95 74.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.032 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mmm -51.91 -21.8 3.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 111.023 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.517 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 106.2 22.28 7.97 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -89.91 73.15 7.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 0.749 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.633 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -82.93 52.56 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.28 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -133.7 52.16 2.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -38.62 -60.49 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -40.15 -53.85 2.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.36 -56.78 7.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.2 m-20 -42.23 -47.28 4.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.729 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -54.33 -69.98 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.779 ' HA ' HD12 ' A' ' 32' ' ' ILE . 7.8 mm-40 -41.23 -59.44 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -49.44 -54.49 17.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.612 HD21 ' HB3' ' A' ' 12' ' ' GLN . 5.9 mt -51.41 -46.9 63.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.779 HD12 ' HA ' ' A' ' 29' ' ' GLN . 11.9 mt -58.16 -43.59 85.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.91 -28.15 69.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 21.0 p -102.65 25.5 9.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 110.413 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 41.48 40.23 2.7 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.486 1.116 . . . . 0.0 111.018 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 71.66 76.26 0.6 Allowed Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.792 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 7.2 t0 -144.86 116.99 8.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.612 ' O ' HG23 ' A' ' 42' ' ' VAL . 52.7 t -67.54 -64.77 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.265 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 38' ' ' VAL . 3.7 t70 -40.46 -48.53 2.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.792 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -67.99 -60.95 2.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -40.98 -46.99 2.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.612 HG23 ' O ' ' A' ' 38' ' ' VAL . 94.6 t -55.13 -51.73 51.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -51.62 -32.23 28.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 110.34 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 45' ' ' LEU . 13.8 mttm -83.82 -62.55 1.54 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 44' ' ' LYS . 39.1 mt -40.43 -40.63 1.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 -58.62 -56.5 21.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 110.282 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 179.973 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.675 ' HB3' HD13 ' A' ' 31' ' ' LEU . 42.4 m-85 . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.524 0.202 . . . . 0.0 110.968 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.1 tt0 -85.27 -73.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.269 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.7 t -40.26 -50.02 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.735 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.0 mt-30 -58.33 -48.1 81.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.473 HD13 ' HD2' ' A' ' 24' ' ' ARG . 15.3 mt -60.86 -35.77 77.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -68.59 -55.26 12.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -56.46 -42.96 79.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.271 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.476 HD21 HG13 ' A' ' 38' ' ' VAL . 41.5 mt -63.42 -53.17 56.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 11.4 ttt85 -42.97 -42.26 3.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.7 -40.46 96.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -65.52 -14.57 61.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 111.0 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 100.36 29.04 6.87 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.5 1.125 . . . . 0.0 110.978 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.493 ' C ' HD13 ' A' ' 22' ' ' LEU . 20.2 m-85 -100.04 75.35 1.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 0.782 . . . . 0.0 110.952 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.787 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -87.24 49.94 1.91 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.421 ' CG ' ' HB3' ' A' ' 26' ' ' ALA . 18.3 t-20 -131.14 59.6 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.473 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.66 -55.54 1.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -46.37 -53.52 10.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.421 ' HB3' ' CG ' ' A' ' 23' ' ' ASN . . . -67.28 -56.95 7.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 62.2 m-20 -43.91 -47.84 8.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.825 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -56.2 -71.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.538 ' HA ' HD12 ' A' ' 32' ' ' ILE . 35.3 mm-40 -41.87 -54.93 3.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.61 -46.25 70.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.148 . . . . 0.0 109.263 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.675 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.8 mt -64.44 -36.1 83.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.825 HD11 HD23 ' A' ' 28' ' ' LEU . 37.1 mt -68.33 -49.58 65.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.19 -59.22 4.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 69.8 p -61.72 -47.96 82.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.448 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 113.02 28.21 3.45 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 94.24 58.05 1.25 Allowed Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.811 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 6.4 t0 -134.77 103.94 5.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.765 ' O ' HG23 ' A' ' 42' ' ' VAL . 53.6 t -63.17 -56.35 17.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -47.71 -55.28 9.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.811 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.07 -53.35 56.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -47.19 -50.08 21.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.765 HG23 ' O ' ' A' ' 38' ' ' VAL . 71.6 t -49.83 -54.42 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -48.15 -34.9 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.31 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.5 mptt -82.61 -62.82 1.51 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 25.1 mt -40.73 -41.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.9 mtt-85 -58.2 -54.19 49.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 13.1 mt-30 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 179.995 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.893 ' HB3' HD13 ' A' ' 31' ' ' LEU . 43.0 m-85 . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.539 0.209 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -83.12 -71.9 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.299 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.5 t -41.12 -49.87 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.65 ' HG2' HG23 ' A' ' 38' ' ' VAL . 2.2 mt-30 -58.87 -49.25 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.483 HD13 ' HD2' ' A' ' 24' ' ' ARG . 17.6 mt -59.5 -31.66 69.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -72.91 -56.79 4.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -57.97 -38.32 75.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.431 HD22 ' CD2' ' A' ' 21' ' ' PHE . 80.4 mt -66.4 -51.43 57.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 42.8 ttt180 -40.52 -43.13 1.79 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.333 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.38 -46.04 81.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.57 1.169 . . . . 0.0 110.007 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.415 ' N ' ' O ' ' A' ' 16' ' ' LEU . 6.9 mtt -53.38 -20.65 4.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 111.055 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.571 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 107.86 15.19 15.37 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.528 1.142 . . . . 0.0 110.986 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.51 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 32.5 m-85 -89.79 76.61 7.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.593 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -89.03 51.13 2.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.439 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 4.2 t-20 -137.38 69.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.483 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.75 -59.18 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.296 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -43.07 -67.3 0.29 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.439 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -52.15 -53.81 38.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 54.9 m-20 -46.17 -52.79 11.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 1.023 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.99 -68.57 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.691 ' HA ' HD12 ' A' ' 32' ' ' ILE . 11.5 mm-40 -39.22 -50.48 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.38 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.34 -54.44 47.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.893 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -55.59 -42.13 74.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 1.023 HD11 HD23 ' A' ' 28' ' ' LEU . 27.7 mt -58.17 -57.29 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.46 -62.99 0.98 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.432 HG21 ' N ' ' A' ' 41' ' ' ALA . 54.8 p -56.56 -48.13 77.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.342 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.41 26.29 3.76 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.415 1.072 . . . . 0.0 111.039 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.9 63.18 1.1 Allowed Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.58 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 10.2 t0 -145.73 113.13 6.24 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 0.78 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.773 ' O ' HG23 ' A' ' 42' ' ' VAL . 42.3 t -61.36 -52.97 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -47.86 -56.82 6.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.58 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.39 -53.67 51.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.432 ' N ' HG21 ' A' ' 34' ' ' THR . . . -46.26 -47.72 18.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.25 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 38' ' ' VAL . 57.5 t -52.07 -51.68 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.2 -34.92 24.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.334 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.16 -61.61 1.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.51 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.1 mt -41.18 -41.17 1.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -62.72 -56.64 15.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.5 mm-40 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 -179.998 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.747 ' HB3' HD13 ' A' ' 31' ' ' LEU . 35.4 m-85 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.467 0.175 . . . . 0.0 110.986 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -81.61 -73.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 59.6 t -40.81 -54.57 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.719 ' HG2' HG23 ' A' ' 38' ' ' VAL . 3.2 mt-30 -53.99 -43.07 69.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.098 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.667 HD12 ' O ' ' A' ' 9' ' ' PHE . 19.1 mt -67.63 -29.81 69.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -71.64 -52.97 15.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 -59.01 -42.54 90.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.405 HD22 ' CD2' ' A' ' 21' ' ' PHE . 65.7 mt -63.0 -51.57 66.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -38.9 -49.37 1.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.57 -55.56 33.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.964 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.69 -25.76 0.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.412 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 110.92 26.48 4.68 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.516 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 39.9 m-85 -95.48 73.25 3.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 0.78 . . . . 0.0 111.049 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.608 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -86.33 49.71 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.475 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 5.4 t-20 -135.29 62.19 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.407 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.58 -62.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.275 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -40.03 -58.86 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.293 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.475 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -61.04 -56.67 18.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.9 m-20 -43.21 -52.89 5.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 1.028 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -50.94 -67.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.632 ' HA ' HD12 ' A' ' 32' ' ' ILE . 47.8 mm-40 -40.11 -56.73 1.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.53 -53.8 33.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.747 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.9 mt -56.32 -46.43 79.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 1.028 HD11 HD23 ' A' ' 28' ' ' LEU . 46.0 mt -53.08 -46.58 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.8 -61.92 2.0 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 75.9 p -55.17 -47.06 75.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.398 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.45 28.39 3.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 93.7 47.17 3.01 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.052 -0.819 . . . . 0.0 111.052 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.624 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 7.8 t0 -125.64 141.62 51.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.719 HG23 ' HG2' ' A' ' 12' ' ' GLN . 41.1 t -90.89 -57.95 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -43.65 -54.2 5.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.42 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -63.68 -53.6 48.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.624 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -45.52 -49.9 13.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 35.0 t -51.04 -54.1 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -48.91 -33.27 10.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -83.46 -60.73 2.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.516 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 25.0 mt -44.89 -41.88 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.266 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 40.8 mtp85 -60.77 -54.08 49.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.326 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 179.994 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.821 ' HB3' HD13 ' A' ' 31' ' ' LEU . 24.2 m-85 . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.521 0.201 . . . . 0.0 111.049 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.8 tt0 -77.08 -73.44 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 63.9 t -40.52 -52.9 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.653 ' CG ' HG23 ' A' ' 38' ' ' VAL . 13.9 mp0 -55.29 -46.28 76.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.415 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 16.9 mt -62.86 -33.37 75.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -71.01 -55.96 7.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -53.6 -38.26 63.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.418 HD22 ' CD2' ' A' ' 21' ' ' PHE . 75.4 mt -70.76 -50.76 32.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.12 -49.12 1.78 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.4 t -58.24 -54.14 50.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.018 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.461 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -47.32 -23.52 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.456 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 109.06 25.16 5.71 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.418 ' CD2' HD22 ' A' ' 16' ' ' LEU . 37.1 m-85 -93.12 72.62 4.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.58 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.04 50.19 1.89 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.431 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 9.5 t-20 -135.07 62.12 1.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.2 OUTLIER -38.74 -59.47 0.94 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -42.69 -60.1 1.69 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.442 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.431 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -59.82 -58.29 9.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 70.0 m-20 -42.22 -50.71 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.246 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 1.027 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.87 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.691 ' HA ' HD12 ' A' ' 32' ' ' ILE . 22.7 mm-40 -39.98 -56.74 1.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.0 -47.98 61.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.821 HD13 ' HB3' ' A' ' 9' ' ' PHE . 10.1 mt -60.77 -53.07 61.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 1.027 HD11 HD23 ' A' ' 28' ' ' LEU . 13.5 mt -47.73 -40.23 7.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.42 -41.71 88.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 36' ' ' GLY . 81.8 p -92.37 38.43 1.01 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.387 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 37.87 30.69 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 79.99 64.9 1.81 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.643 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 16.7 t0 -124.12 145.85 49.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 0.765 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.653 HG23 ' CG ' ' A' ' 12' ' ' GLN . 21.8 t -90.08 -65.96 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -45.06 -56.84 4.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.603 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -55.26 -54.07 48.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.643 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -46.65 -58.42 3.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.258 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.461 HG21 ' CE ' ' A' ' 19' ' ' MET . 55.4 t -42.42 -54.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -47.09 -38.13 10.84 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.319 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 41' ' ' ALA . 3.6 mptt -81.95 -60.63 2.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.403 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 30.6 mt -40.55 -35.47 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.7 mtt180 -70.69 -53.62 14.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 15.4 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.949 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.789 ' HB3' HD13 ' A' ' 31' ' ' LEU . 38.6 m-85 . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.474 0.178 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -75.36 -72.53 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -40.5 -54.27 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.791 ' HG2' HG23 ' A' ' 38' ' ' VAL . 2.8 mt-30 -54.28 -44.4 71.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 110.274 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.753 HD22 ' HG3' ' A' ' 24' ' ' ARG . 18.3 mt -67.02 -32.35 73.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -72.95 -53.59 10.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.3 mt-30 -58.53 -47.76 83.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.631 HD21 HG13 ' A' ' 38' ' ' VAL . 17.8 mt -56.83 -52.6 64.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.1 ttt85 -40.14 -46.75 2.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 110.346 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.83 -49.91 75.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -20.2 3.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 111.027 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.587 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 106.46 23.88 7.03 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.497 1.123 . . . . 0.0 110.975 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.433 ' CE2' HG22 ' A' ' 42' ' ' VAL . 29.2 m-85 -90.92 71.96 6.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.771 . . . . 0.0 111.006 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.623 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -83.96 52.71 2.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.458 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 4.8 t-20 -139.46 56.74 1.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.753 ' HG3' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.66 -62.93 0.55 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -39.57 -50.83 2.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ALA . . . . . 0.458 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -69.05 -54.21 16.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.402 ' HB2' HD21 ' A' ' 13' ' ' LEU . 61.2 m-20 -45.65 -50.77 13.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.842 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -52.25 -70.1 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.606 ' HA ' HD12 ' A' ' 32' ' ' ILE . 94.4 mm-40 -41.84 -54.59 3.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.3 -52.1 60.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.789 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.5 mt -57.42 -41.59 80.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.842 HD11 HD23 ' A' ' 28' ' ' LEU . 27.9 mt -60.92 -50.32 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.25 -60.23 3.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.576 1.173 . . . . 0.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.7 p -58.88 -46.07 88.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.396 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.41 33.69 2.07 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 86.68 57.33 2.08 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.462 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 50.5 t0 -139.06 116.86 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 0.785 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.791 HG23 ' HG2' ' A' ' 12' ' ' GLN . 55.1 t -68.6 -56.83 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -43.07 -55.35 3.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.462 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -64.9 -55.79 17.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.438 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -42.99 -49.51 6.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.433 HG22 ' CE2' ' A' ' 21' ' ' PHE . 21.5 t -51.66 -53.65 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.74 -35.74 23.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -79.86 -59.68 2.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.4 mt -41.02 -48.69 3.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.286 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -54.52 -55.34 30.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.312 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 20.8 mm-40 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.999 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.41 ' HB3' HD13 ' A' ' 31' ' ' LEU . 35.9 m-85 . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.487 0.184 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -74.15 -69.64 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 46.5 t -41.88 -60.69 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.553 ' CG ' HG23 ' A' ' 38' ' ' VAL . 11.2 mp0 -48.05 -46.74 33.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.804 HD22 ' HG3' ' A' ' 24' ' ' ARG . 17.0 mt -63.09 -33.09 74.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.65 -56.55 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.46 -45.95 73.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.411 ' O ' ' N ' ' A' ' 19' ' ' MET . 87.4 mt -60.05 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 35.0 ttt180 -40.47 -43.78 1.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 30.5 t -62.03 -47.39 84.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.007 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' MET . . . . . 0.411 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -55.94 -17.59 7.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.988 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.22 20.28 8.4 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.492 1.12 . . . . 0.0 110.958 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.518 ' C ' HD13 ' A' ' 22' ' ' LEU . 37.8 m-85 -94.87 77.49 3.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.791 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.33 47.1 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -129.57 57.37 1.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.804 ' HG3' HD22 ' A' ' 13' ' ' LEU . 1.5 ttt180 -38.86 -61.02 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -39.52 -62.35 0.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.316 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.45 -54.42 45.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -42.49 -51.66 4.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 1.03 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -51.53 -71.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.663 ' HA ' HD12 ' A' ' 32' ' ' ILE . 37.2 mm-40 -39.38 -56.1 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.331 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.425 ' O ' HG23 ' A' ' 34' ' ' THR . . . -52.06 -50.29 61.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.547 HD23 ' O ' ' A' ' 37' ' ' ASP . 7.6 mt -59.65 -51.09 71.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 1.03 HD11 HD23 ' A' ' 28' ' ' LEU . 17.2 mt -49.01 -40.45 12.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.63 -42.72 86.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' GLY . 66.4 p -89.93 38.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.38 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.65 29.69 0.08 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.556 1.16 . . . . 0.0 111.005 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.443 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 82.14 62.29 1.92 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.671 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 14.7 t0 -121.41 139.44 53.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 0.747 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' VAL . . . . . 0.553 HG23 ' CG ' ' A' ' 12' ' ' GLN . 53.6 t -84.39 -57.91 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -51.25 -60.2 3.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.666 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -52.34 -49.23 64.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.671 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -50.51 -56.96 9.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 42' ' ' VAL . . . . . 0.402 HG21 ' CE ' ' A' ' 19' ' ' MET . 42.1 t -43.85 -54.41 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.49 -33.76 15.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.289 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 20.0 mttm -83.91 -61.25 1.87 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 33.7 mt -41.05 -41.94 1.82 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' ARG . . . . . 0.42 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 9.9 mtp-105 -57.98 -54.56 45.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.1 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.318 179.994 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.694 ' O ' HD12 ' A' ' 13' ' ' LEU . 17.8 m-85 . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.553 0.216 . . . . 0.0 111.017 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.2 tt0 -81.06 -72.39 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.1 t -41.62 -49.31 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 11.9 mp0 -59.92 -40.85 90.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 110.269 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.934 HD11 HD12 ' A' ' 28' ' ' LEU . 21.9 mt -71.46 -24.82 62.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 109.232 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.6 tt0 -70.58 -54.0 13.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -56.69 -49.36 75.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.272 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 50.2 mt -49.67 -56.1 11.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.99 -51.1 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.51 -51.63 67.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -51.83 -23.27 4.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.96 5.33 13.68 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.469 1.106 . . . . 0.0 110.99 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.573 ' CD1' HD13 ' A' ' 45' ' ' LEU . 38.4 m-85 -86.23 70.61 10.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 111.035 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.65 ' N ' HD12 ' A' ' 22' ' ' LEU . 2.4 mp -82.58 52.47 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 17.6 t-20 -133.18 64.79 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.72 -60.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -67.46 0.27 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -53.61 -55.38 26.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ASN . . . . . 0.555 ' HB3' HD23 ' A' ' 13' ' ' LEU . 98.1 m-20 -44.27 -47.55 9.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 1.092 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -59.09 -67.86 0.33 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 29' ' ' GLN . . . . . 0.625 ' HA ' HD12 ' A' ' 32' ' ' ILE . 35.4 mm-40 -39.45 -50.94 2.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.079 . . . . 0.0 110.255 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.39 -49.87 75.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.411 HD13 ' HB3' ' A' ' 9' ' ' PHE . 9.9 mt -59.95 -36.73 77.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 1.092 HD11 HD23 ' A' ' 28' ' ' LEU . 21.5 mt -66.39 -50.14 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -51.73 -58.45 6.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.3 p -61.23 -49.1 78.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.406 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.03 33.86 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.464 1.102 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 88.2 61.31 1.49 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' ASP . . . . . 0.49 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 10.0 t0 -146.41 105.49 3.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.9 t -59.69 -56.11 19.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.138 . . . . 0.0 109.291 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -42.34 -54.1 3.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.49 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -64.75 -54.41 31.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -44.52 -47.59 10.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 31.9 t -50.74 -51.62 19.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -52.81 -34.57 54.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.2 mptt -79.86 -57.25 3.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.573 HD13 ' CD1' ' A' ' 21' ' ' PHE . 22.8 mt -41.45 -51.02 3.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 7.0 mtp180 -52.4 -56.78 12.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.1 mm-40 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.318 179.981 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.5 t -126.47 96.3 4.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 0.784 . . . . 0.0 110.052 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.7 m 57.54 96.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.012 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.63 144.29 3.88 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.484 1.115 . . . . 0.0 111.013 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 11.6 p -48.47 163.31 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 0.749 . . . . 0.0 109.96 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.9 t -110.66 98.19 7.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.005 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -71.49 168.21 51.32 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -76.36 -76.62 0.16 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.484 0.755 . . . . 0.0 109.587 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.748 ' HB3' HD13 ' A' ' 31' ' ' LEU . 57.9 m-85 -106.57 63.66 0.65 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 2.8 tt0 -81.41 -74.41 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.409 ' N ' ' CG ' ' A' ' 10' ' ' GLN . 85.9 t -41.48 -54.26 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.715 ' HB3' HG22 ' A' ' 38' ' ' VAL . 5.8 mp0 -52.75 -42.1 64.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.505 HD21 ' HB2' ' A' ' 27' ' ' ASN . 12.9 mt -67.23 -44.93 78.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -40.35 -65.27 0.42 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.305 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -48.15 -58.89 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 37.3 mt -45.02 -52.73 8.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -46.56 -45.99 19.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -46.18 88.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.2 mmm -55.61 -20.34 13.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.682 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 107.79 18.32 10.18 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.448 1.093 . . . . 0.0 110.998 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 15.0 m-85 -87.48 71.64 9.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 0.78 . . . . 0.0 111.01 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.682 HD22 ' O ' ' A' ' 20' ' ' GLY . 0.2 OUTLIER -83.22 52.22 2.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.258 -179.936 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 3.6 t-20 -141.37 51.22 1.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -46.86 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -47.64 -51.59 20.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.03 -51.39 25.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.122 . . . . 0.0 109.339 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.505 ' HB2' HD21 ' A' ' 13' ' ' LEU . 57.9 m-20 -47.2 -49.06 23.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.825 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -51.94 -69.84 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.858 ' HA ' HD12 ' A' ' 32' ' ' ILE . 45.3 mm-40 -39.05 -52.89 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.09 -51.5 69.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.748 HD13 ' HB3' ' A' ' 9' ' ' PHE . 12.8 mt -54.67 -39.13 67.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.858 HD12 ' HA ' ' A' ' 29' ' ' GLN . 21.7 mt -63.31 -47.98 89.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.78 -58.01 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 60.7 p -62.09 -46.35 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.49 26.85 3.53 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.488 1.117 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.403 ' HA2' ' CE1' ' A' ' 9' ' ' PHE . . . 112.49 -29.51 8.21 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -48.82 129.4 16.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.715 HG22 ' HB3' ' A' ' 12' ' ' GLN . 91.0 t -90.35 -58.16 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 17.2 t0 -41.97 -53.16 3.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.92 -56.42 21.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -44.31 -54.59 5.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 63.3 t -45.47 -54.11 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -52.12 -30.85 28.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.349 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 41' ' ' ALA . 0.6 OUTLIER -83.19 -57.67 3.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.5 mt -44.13 -49.74 8.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 51.7 mtp180 -53.49 -54.89 30.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.273 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.7 mt-30 -57.21 -58.72 6.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -43.23 -58.54 2.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.046 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 8.0 t -53.01 103.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.001 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -61.22 -173.7 1.22 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 91.59 1.01 Allowed 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.538 1.81 . . . . 0.0 110.964 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 66.23 80.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.953 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -165.07 141.63 5.72 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.023 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.995 -179.994 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.2 158.73 39.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 0.784 . . . . 0.0 110.021 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -134.4 138.56 44.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.006 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 58.56 -160.39 14.15 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.513 1.133 . . . . 0.0 111.033 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -174.72 153.82 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 0.738 . . . . 0.0 110.039 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -135.23 -59.34 0.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.041 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 170.36 75.88 0.04 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.533 1.146 . . . . 0.0 110.986 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 32.8 m-70 -103.58 -168.73 1.54 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 0.775 . . . . 0.0 109.625 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.776 ' HB3' HD13 ' A' ' 31' ' ' LEU . 30.6 m-85 45.73 70.75 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.959 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 -93.39 -70.57 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.29 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -43.51 -42.31 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.68 ' HG2' HG23 ' A' ' 38' ' ' VAL . 9.6 mp0 -67.6 -47.81 68.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.681 HD12 ' O ' ' A' ' 9' ' ' PHE . 21.1 mt -61.84 -27.83 69.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -79.88 -56.68 4.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -55.33 -38.5 68.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.261 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.534 HD21 HG13 ' A' ' 38' ' ' VAL . 66.9 mt -66.66 -49.29 66.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.495 ' NH1' ' NH2' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -43.5 -46.9 7.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.307 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.68 -51.24 70.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -50.52 -23.63 2.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.502 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 112.06 21.14 6.42 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.534 1.146 . . . . 0.0 110.962 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 39.1 m-85 -90.97 75.25 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 0.788 . . . . 0.0 111.033 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.634 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -86.87 48.3 1.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -140.32 60.67 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.495 ' NH2' ' NH1' ' A' ' 17' ' ' ARG . 9.5 mtt180 -42.89 -58.17 2.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.96 -51.27 1.79 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.7 -50.49 43.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 63.6 m-20 -47.82 -50.57 25.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.959 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -51.87 -68.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.665 ' HA ' HD12 ' A' ' 32' ' ' ILE . 24.0 mm-40 -40.98 -53.32 2.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.453 ' O ' HG23 ' A' ' 34' ' ' THR . . . -55.85 -53.86 51.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.776 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.4 mt -55.23 -43.39 74.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.959 HD11 HD23 ' A' ' 28' ' ' LEU . 27.8 mt -56.7 -48.55 80.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -56.29 -59.79 4.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.453 HG23 ' O ' ' A' ' 30' ' ' ALA . 76.6 p -54.68 -43.79 72.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.352 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.59 31.74 2.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.444 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 88.85 46.56 4.48 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.511 ' O ' HD23 ' A' ' 31' ' ' LEU . 7.8 t70 -127.17 140.98 51.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 0.795 . . . . 0.0 109.275 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.68 HG23 ' HG2' ' A' ' 12' ' ' GLN . 45.7 t -88.59 -61.25 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -41.6 -52.77 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.484 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -61.54 -51.41 68.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.099 . . . . 0.0 109.262 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.433 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -51.47 -57.31 9.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.932 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 71.8 t -45.11 -52.51 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -50.5 -35.25 28.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.324 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 7.0 mptt -82.54 -60.99 2.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 23.5 mt -41.19 -42.49 2.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -63.18 -57.02 11.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -47.42 -55.68 8.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 110.356 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -48.79 -59.71 3.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 0.0 110.046 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.06 98.86 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.971 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -111.04 97.93 1.0 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.534 1.146 . . . . 0.0 110.995 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 104.0 1.83 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.513 1.796 . . . . 0.0 110.999 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 14.1 t -65.37 146.91 54.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.039 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 27.1 m 46.92 82.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.998 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.963 0 O-C-N 124.463 1.102 . . . . 0.0 111.021 179.999 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.55 -68.21 0.77 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 110.041 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 14.6 p -106.63 -26.16 11.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.025 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 139.95 -61.27 0.56 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.485 1.115 . . . . 0.0 110.993 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.41 136.08 4.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 0.763 . . . . 0.0 110.009 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 30.6 p -133.73 125.95 29.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 110.02 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 172.94 66.94 0.05 OUTLIER Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.448 1.093 . . . . 0.0 111.006 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 34.8 m-70 -116.42 -168.73 1.49 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 0.813 . . . . 0.0 109.609 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.67 ' HB3' HD13 ' A' ' 31' ' ' LEU . 29.8 m-85 45.04 70.29 0.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 111.013 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -93.2 -72.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 43.7 t -40.71 -43.28 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.69 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.5 mt-30 -66.55 -49.87 65.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.557 HD12 ' O ' ' A' ' 9' ' ' PHE . 19.2 mt -59.57 -29.1 67.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.253 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -79.14 -63.12 1.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.352 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 17.6 mt-30 -52.09 -45.78 64.98 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.49 ' CD2' HG13 ' A' ' 38' ' ' VAL . 39.7 mt -56.56 -48.88 76.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.62 -44.25 12.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.97 -42.16 97.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.987 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.415 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -61.12 -13.2 15.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 110.995 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.22 19.64 9.29 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.482 1.114 . . . . 0.0 111.044 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.587 ' C ' HD13 ' A' ' 22' ' ' LEU . 38.8 m-85 -100.3 81.23 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 0.786 . . . . 0.0 111.022 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.808 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.8 31.45 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.417 1.073 . . . . 0.0 109.287 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -123.31 82.42 2.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -45.98 89.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -46.28 -52.37 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.296 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.32 -53.49 14.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 76.8 m-20 -45.06 -45.48 10.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.731 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -57.5 -70.99 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.778 ' HA ' HD12 ' A' ' 32' ' ' ILE . 21.9 mm-40 -42.83 -54.77 3.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.092 . . . . 0.0 110.31 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.96 -51.04 67.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.67 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.3 mt -57.21 -42.2 80.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.778 HD12 ' HA ' ' A' ' 29' ' ' GLN . 23.6 mt -56.63 -51.75 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.267 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -47.8 -58.66 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 65.3 p -61.68 -43.44 98.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 110.368 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 107.09 35.1 2.8 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.519 1.137 . . . . 0.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 84.51 67.35 1.43 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.731 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 24.8 t0 -148.37 115.89 6.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.69 HG23 ' HG2' ' A' ' 12' ' ' GLN . 53.6 t -64.66 -55.46 21.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -48.47 -58.28 4.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.731 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -59.86 -51.74 68.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -48.43 -52.23 23.1 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.679 HG23 ' O ' ' A' ' 38' ' ' VAL . 52.9 t -48.34 -54.93 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -47.05 -37.43 9.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.263 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.36 -59.79 2.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.436 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 18.6 mt -43.9 -47.07 8.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 -56.35 -57.82 10.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 19.4 mm-40 -49.69 -55.34 14.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 24.5 m -42.85 -57.8 2.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.002 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -171.03 -57.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.935 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 110.4 -146.34 17.34 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 110.986 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 161.88 38.03 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.493 1.786 . . . . 0.0 110.985 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -99.05 85.87 3.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.986 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 72.11 -59.16 0.57 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.971 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.125 . . . . 0.0 111.013 179.971 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.0 m -96.49 159.82 14.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 0.767 . . . . 0.0 109.987 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 61.5 p -99.58 117.38 33.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.987 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -92.09 -64.74 1.13 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.474 1.109 . . . . 0.0 111.054 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 45.4 p 43.06 78.66 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 0.735 . . . . 0.0 110.028 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 m -161.91 -58.81 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.985 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -105.47 146.85 16.13 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.476 1.11 . . . . 0.0 110.967 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' HIS . . . . . 0.404 ' HD2' HD11 ' A' ' 28' ' ' LEU . 0.2 OUTLIER -54.1 -173.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 0.0 109.597 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.754 ' HB3' HD13 ' A' ' 31' ' ' LEU . 33.6 m-85 44.49 66.02 0.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.993 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 14' ' ' GLU . 4.5 tt0 -87.18 -72.68 0.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.09 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.6 t -41.06 -49.83 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.649 ' HG2' HG23 ' A' ' 38' ' ' VAL . 6.7 mp0 -59.43 -44.34 92.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.143 . . . . 0.0 110.282 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.832 HD22 ' HG3' ' A' ' 24' ' ' ARG . 22.5 mt -67.33 -26.01 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.3 tt0 -77.74 -56.05 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.278 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -57.24 -39.47 75.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.271 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.429 HD21 HG13 ' A' ' 38' ' ' VAL . 70.3 mt -65.83 -53.31 41.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.253 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -40.95 -43.69 2.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 110.305 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.53 78.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.475 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.17 -21.76 5.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 110.974 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.476 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 109.82 18.99 8.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 38.6 m-85 -91.13 73.96 6.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 0.74 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.643 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.33 51.71 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.4 t-20 -136.7 57.95 1.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.832 ' HG3' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.91 -61.16 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.321 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -39.06 -58.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.79 -56.67 17.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -42.43 -50.22 5.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.691 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -52.42 -70.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.729 ' HA ' HD12 ' A' ' 32' ' ' ILE . 6.3 mm-40 -41.09 -54.22 2.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.67 -50.65 65.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.754 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -56.76 -50.0 73.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.729 HD12 ' HA ' ' A' ' 29' ' ' GLN . 12.8 mt -50.74 -41.25 20.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.09 -41.67 97.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 36' ' ' GLY . 72.8 p -91.84 35.56 0.97 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 40.81 28.08 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 85.28 63.97 1.55 Allowed Glycine 0 CA--C 1.531 1.058 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.631 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 10.9 t0 -126.61 145.01 50.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 0.788 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.649 HG23 ' HG2' ' A' ' 12' ' ' GLN . 43.1 t -90.91 -60.87 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -45.03 -58.15 3.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.349 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.52 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -56.99 -48.35 78.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.631 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -52.87 -56.79 13.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.475 HG21 ' CE ' ' A' ' 19' ' ' MET . 79.4 t -45.47 -54.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.324 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -49.29 -31.91 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.335 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.404 ' N ' ' O ' ' A' ' 41' ' ' ALA . 17.1 mttm -85.92 -59.84 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 51.0 mt -44.42 -42.59 7.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 44.6 mtt180 -54.79 -54.45 42.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 -53.06 -50.02 65.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.449 1.093 . . . . 0.0 110.322 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.3 -62.92 1.39 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.984 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -160.37 146.13 15.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.032 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 144.83 158.52 7.67 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.462 1.101 . . . . 0.0 111.062 -179.917 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 75.07 3.81 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.448 1.762 . . . . 0.0 110.967 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -78.5 156.85 29.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 110.0 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 41.6 t -165.22 -58.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.025 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 O-C-N 124.491 1.12 . . . . 0.0 110.977 179.959 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.1 m -126.53 86.97 2.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.767 . . . . 0.0 109.98 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 22.7 t -139.4 147.82 41.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.097 . . . . 0.0 110.014 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.68 -139.27 2.67 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -128.09 -59.64 1.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 0.764 . . . . 0.0 110.001 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 52.8 p 45.63 88.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.005 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -128.97 84.29 0.32 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.495 1.122 . . . . 0.0 111.011 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' HIS . . . . . 0.915 ' HE1' HD21 ' A' ' 28' ' ' LEU . 0.1 OUTLIER -89.17 -173.51 4.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 109.626 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.684 ' O ' HD12 ' A' ' 13' ' ' LEU . 38.3 m-85 43.97 65.62 0.99 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.985 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -87.78 -72.76 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 61.5 t -41.56 -46.23 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.58 ' CG ' HG23 ' A' ' 38' ' ' VAL . 6.9 mp0 -63.04 -44.8 94.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.684 HD12 ' O ' ' A' ' 9' ' ' PHE . 20.9 mt -66.15 -26.98 67.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -80.76 -56.93 3.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 14.8 mt-30 -56.59 -41.38 76.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.822 HD21 HG13 ' A' ' 38' ' ' VAL . 78.3 mt -63.24 -52.18 63.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.1 ttt-85 -40.64 -42.9 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.16 -45.61 91.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.487 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -58.23 -16.05 12.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.133 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.0 26.34 6.09 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.566 1.166 . . . . 0.0 110.993 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.613 ' C ' HD13 ' A' ' 22' ' ' LEU . 39.0 m-85 -99.66 80.76 2.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 0.764 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.779 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -93.5 40.94 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.133 . . . . 0.0 109.306 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -130.79 59.45 1.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -40.04 -54.93 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -41.38 -56.79 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.328 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.89 -52.74 47.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 65.1 m-20 -44.48 -48.89 10.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.915 HD21 ' HE1' ' A' ' 8' ' ' HIS . 0.3 OUTLIER -53.82 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.753 ' HA ' HD12 ' A' ' 32' ' ' ILE . 89.4 mm-40 -41.17 -54.76 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.95 -44.97 74.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.577 HD13 ' HB3' ' A' ' 9' ' ' PHE . 11.6 mt -62.74 -49.39 75.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.885 HD11 HD23 ' A' ' 28' ' ' LEU . 11.6 mt -52.0 -42.81 35.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.38 -45.34 94.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.6 p -90.22 22.18 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.549 1.156 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 42.89 58.46 3.65 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 0.0 110.979 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 59.86 78.18 0.15 Allowed Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.497 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 40.1 t0 -147.48 120.83 9.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 0.769 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.822 HG13 HD21 ' A' ' 16' ' ' LEU . 88.8 t -75.06 -60.54 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -41.44 -53.05 3.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.451 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -65.52 -61.13 2.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.497 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -40.45 -45.52 2.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 38' ' ' VAL . 96.4 t -55.67 -50.53 66.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 40' ' ' ALA . 12.2 mm-40 -50.22 -34.39 22.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 52.1 mt -41.59 -40.33 1.86 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.155 . . . . 0.0 109.256 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 20.8 mtp180 -59.75 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -48.4 -54.85 12.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.45 -59.06 4.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.2 m -164.31 143.08 7.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.02 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -175.34 -83.78 0.06 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.555 1.16 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 131.97 14.85 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.537 1.809 . . . . 0.0 110.998 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.2 m -101.57 -62.91 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.013 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.62 133.12 48.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.055 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 O-C-N 124.562 1.164 . . . . 0.0 111.017 -179.95 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.5 -57.17 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 0.736 . . . . 0.0 109.99 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 t -142.76 147.4 35.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.983 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -153.97 -86.1 0.05 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.501 1.126 . . . . 0.0 110.97 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 66.4 p -151.41 121.43 7.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 0.742 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.5 p -174.42 -60.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.982 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -168.03 122.17 1.01 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.546 1.154 . . . . 0.0 110.97 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -143.93 -81.93 0.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 0.744 . . . . 0.0 109.61 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.689 ' O ' HD12 ' A' ' 13' ' ' LEU . 31.3 m-85 -100.98 66.57 1.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 111.004 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.8 tt0 -84.85 -72.7 0.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 39.7 t -40.61 -56.36 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.65 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.9 mt-30 -52.88 -41.9 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.689 HD12 ' O ' ' A' ' 9' ' ' PHE . 23.1 mt -70.89 -25.28 62.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.414 ' N ' ' O ' ' A' ' 10' ' ' GLN . 1.5 tt0 -77.04 -55.29 5.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 32.4 mt-30 -56.86 -43.38 81.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 19' ' ' MET . 84.9 mt -60.88 -54.16 48.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.91 -39.47 0.84 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.325 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -47.3 72.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.971 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.497 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.1 -21.18 4.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 111.033 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.02 27.0 5.02 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.485 ' C ' HD13 ' A' ' 22' ' ' LEU . 39.2 m-85 -99.82 76.55 1.97 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.769 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.798 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.71 50.44 2.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.412 ' O ' ' C ' ' A' ' 24' ' ' ARG . 1.0 OUTLIER -145.48 52.67 1.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.4 OUTLIER -38.03 -48.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -38.69 -50.25 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.71 -52.02 16.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.415 ' HB2' HD21 ' A' ' 13' ' ' LEU . 61.3 m-20 -45.68 -46.34 14.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.904 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.76 -68.44 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.758 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.0 mm-40 -40.08 -51.64 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.246 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.437 ' O ' HG23 ' A' ' 34' ' ' THR . . . -59.43 -54.53 45.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.624 HD13 ' HB3' ' A' ' 9' ' ' PHE . 6.8 mt -52.33 -41.6 63.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.904 HD11 HD23 ' A' ' 28' ' ' LEU . 22.0 mt -58.77 -46.61 90.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.48 -57.57 12.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 109.242 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.437 HG23 ' O ' ' A' ' 30' ' ' ALA . 68.9 p -56.48 -45.67 80.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.94 31.7 2.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.448 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 89.19 50.71 3.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.679 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 3.8 t70 -124.28 143.81 50.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.65 HG23 ' HG2' ' A' ' 12' ' ' GLN . 46.2 t -91.0 -59.91 2.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -50.51 -55.23 16.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.679 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -56.0 -46.05 78.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.566 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -54.9 -50.54 68.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.497 HG21 ' CE ' ' A' ' 19' ' ' MET . 51.5 t -50.91 -53.0 15.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -49.66 -32.1 12.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.332 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 12.5 mttm -84.94 -58.44 2.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 34.8 mt -45.92 -46.0 15.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.317 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 74.7 mtt-85 -57.97 -53.84 53.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 110.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.0 mm-40 -47.69 -58.95 3.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 110.294 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 27.7 t -40.94 -59.68 1.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.972 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -168.7 -58.83 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.956 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 83.62 -146.9 23.72 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.504 1.127 . . . . 0.0 110.951 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 107.13 2.41 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.03 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.8 t -47.65 154.85 0.43 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.053 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -154.01 152.42 30.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 110.021 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.487 1.117 . . . . 0.0 111.048 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.055 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.45 -58.71 2.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 0.774 . . . . 0.0 110.011 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 46.8 t -119.33 -57.91 1.96 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 110.029 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 118.78 145.62 7.77 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.9 t -92.21 95.99 10.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 0.759 . . . . 0.0 110.015 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.0 m 60.22 115.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.178 . . . . 0.0 109.991 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 157.84 100.36 0.17 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.491 1.119 . . . . 0.0 110.993 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -58.92 -79.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 0.751 . . . . 0.0 109.634 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.496 ' HB3' HD13 ' A' ' 31' ' ' LEU . 49.9 m-85 -100.13 65.37 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.96 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.0 tt0 -84.91 -72.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 110.272 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.7 t -40.88 -51.88 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.647 ' HG2' HG23 ' A' ' 38' ' ' VAL . 3.6 mt-30 -56.47 -47.31 79.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.401 HD12 ' O ' ' A' ' 9' ' ' PHE . 15.8 mt -62.25 -35.01 77.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.9 -55.98 5.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.7 mt-30 -54.67 -44.41 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.277 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.696 HD21 HG13 ' A' ' 38' ' ' VAL . 75.9 mt -61.68 -52.12 65.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.3 ttt180 -39.11 -43.17 1.01 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.457 1.098 . . . . 0.0 110.356 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.51 -48.52 77.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.698 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.19 -20.01 3.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.34 24.5 6.77 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.486 1.116 . . . . 0.0 111.022 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.461 ' CD2' HD22 ' A' ' 16' ' ' LEU . 41.0 m-85 -95.98 72.75 2.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 0.787 . . . . 0.0 110.97 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.636 HD22 ' H ' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -84.12 51.14 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -141.95 57.04 1.48 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.0 mtm180 -39.78 -55.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 110.313 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.88 -49.82 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.336 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.82 -51.8 17.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 71.7 m-20 -45.99 -44.46 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.255 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.816 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -58.8 -70.62 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.753 ' HA ' HD12 ' A' ' 32' ' ' ILE . 78.1 mm-40 -40.97 -53.2 3.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.51 -51.11 70.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.496 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -56.02 -43.67 77.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.816 HD11 HD23 ' A' ' 28' ' ' LEU . 19.8 mt -56.09 -52.21 53.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.258 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -48.94 -59.17 3.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.2 p -59.45 -42.81 92.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 110.384 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 108.56 31.94 3.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 111.004 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.63 62.17 1.48 Allowed Glycine 0 CA--C 1.529 0.966 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.686 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 5.0 t0 -141.95 121.61 13.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 0.735 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.696 HG13 HD21 ' A' ' 16' ' ' LEU . 84.9 t -72.34 -59.04 3.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.43 -58.47 3.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.686 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -58.07 -50.52 73.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.585 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -49.96 -53.63 25.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.698 HG21 ' CE ' ' A' ' 19' ' ' MET . 50.9 t -46.05 -53.19 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -47.96 -39.39 19.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.77 -59.84 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.5 mt -40.82 -44.94 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.4 mtt-85 -60.1 -55.61 31.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -44.08 -56.36 4.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -59.41 -57.89 10.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.0 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -117.09 110.12 17.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.999 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -141.31 96.78 0.2 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.503 1.127 . . . . 0.0 111.037 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -50.96 0.12 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.464 1.771 . . . . 0.0 111.006 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 64.1 m -111.06 91.47 3.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 109.982 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 8.5 t -112.86 -58.49 2.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.01 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.504 1.127 . . . . 0.0 110.996 -179.961 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 83.1 p -149.2 162.12 40.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.564 0.803 . . . . 0.0 110.001 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.8 t 53.12 83.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.028 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 44.13 83.04 0.02 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 55.32 169.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 0.783 . . . . 0.0 109.979 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 41.8 t -82.89 130.94 35.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 110.038 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.83 64.79 0.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.028 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' HIS . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' PHE . 68.2 m80 -133.39 91.07 2.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 0.751 . . . . 0.0 109.572 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.776 ' HB3' HD13 ' A' ' 31' ' ' LEU . 33.2 m-85 37.68 50.62 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 111.023 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.7 tt0 -79.12 -71.9 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.8 t -41.03 -45.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.294 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.581 ' CG ' HG23 ' A' ' 38' ' ' VAL . 14.6 mp0 -63.58 -48.93 75.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.467 HD11 HD12 ' A' ' 28' ' ' LEU . 19.8 mt -60.53 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.04 -55.69 4.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -58.71 -46.44 87.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.541 ' CD1' HD11 ' A' ' 31' ' ' LEU . 12.7 mt -54.68 -53.21 57.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -40.49 -47.66 2.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 110.255 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.49 -46.48 89.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.019 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 4.2 mmm -56.21 -17.65 8.04 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.99 22.98 7.63 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.429 ' C ' HD13 ' A' ' 22' ' ' LEU . 27.6 m-85 -94.8 74.18 3.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 0.771 . . . . 0.0 111.005 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.707 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.41 48.54 1.64 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -141.93 58.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.5 mtt180 -38.98 -51.94 1.8 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -39.54 -62.73 0.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.91 -53.87 49.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 61.9 m-20 -42.29 -46.73 4.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.789 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -56.92 -69.2 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.676 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.8 mm-40 -41.84 -54.67 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.68 -52.77 58.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.776 HD13 ' HB3' ' A' ' 9' ' ' PHE . 7.7 mt -56.37 -37.96 70.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.789 HD11 HD23 ' A' ' 28' ' ' LEU . 37.6 mt -64.03 -46.58 93.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.42 -56.71 15.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.9 p -60.52 -49.09 78.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.415 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 117.48 34.06 1.24 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.2 50.26 3.71 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.596 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 23.3 t0 -131.1 138.48 49.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.581 HG23 ' CG ' ' A' ' 12' ' ' GLN . 56.3 t -87.68 -61.93 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 38' ' ' VAL . 34.6 t70 -40.55 -51.49 2.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.485 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -66.1 -57.18 8.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.596 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -43.34 -46.39 6.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.455 HG23 ' O ' ' A' ' 38' ' ' VAL . 56.0 t -52.96 -52.43 28.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -51.33 -31.07 20.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.275 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 30.6 mt -42.91 -44.71 4.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.93 -59.81 4.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -42.84 -64.04 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.44 -57.59 3.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.028 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -118.39 102.55 9.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.037 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -122.03 94.52 0.53 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -43.83 0.37 Allowed 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.481 1.779 . . . . 0.0 111.042 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 56.46 100.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 35.7 p -69.92 130.03 41.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.538 1.149 . . . . 0.0 111.02 -179.966 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.1 p -130.08 163.66 26.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 0.765 . . . . 0.0 110.028 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.1 m -61.86 149.51 40.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.967 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.38 111.92 0.5 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.535 1.147 . . . . 0.0 110.968 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.5 m -105.92 -58.57 1.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 0.759 . . . . 0.0 110.006 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.74 143.36 57.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.939 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 83.16 -158.42 36.23 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.541 1.151 . . . . 0.0 111.005 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -131.25 -81.11 0.52 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.754 . . . . 0.0 109.591 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.653 ' HB3' HD13 ' A' ' 31' ' ' LEU . 20.9 m-85 -101.99 66.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 0.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -87.44 -72.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 83.8 t -40.89 -51.89 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.601 ' HB3' HD21 ' A' ' 31' ' ' LEU . 6.1 mp0 -57.07 -47.58 80.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.54 HD12 ' O ' ' A' ' 9' ' ' PHE . 17.8 mt -62.52 -30.91 71.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -73.59 -54.32 8.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -56.08 -42.7 77.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.299 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.488 HD21 HG13 ' A' ' 38' ' ' VAL . 98.1 mt -64.2 -52.99 56.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 18.6 ttt180 -38.89 -44.02 1.01 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.65 -51.18 68.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 110.005 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.694 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -49.53 -25.48 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.646 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 111.04 17.26 9.05 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.0 111.014 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 40.8 m-85 -88.53 72.57 8.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 111.013 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.646 HD22 ' O ' ' A' ' 20' ' ' GLY . 0.2 OUTLIER -83.19 52.35 2.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 10.2 t-20 -134.45 62.6 1.64 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.137 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.94 -61.09 0.78 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -41.44 -63.07 0.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.282 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -55.96 -57.5 11.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -43.24 -56.2 3.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.872 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -47.58 -67.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.744 ' HA ' HD12 ' A' ' 32' ' ' ILE . 2.9 mm-40 -44.24 -58.33 2.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.4 -47.25 56.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.653 HD13 ' HB3' ' A' ' 9' ' ' PHE . 10.2 mt -60.04 -52.75 64.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.872 HD11 HD23 ' A' ' 28' ' ' LEU . 15.0 mt -47.83 -41.93 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.03 -43.19 93.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' GLY . 67.9 p -90.15 38.1 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.414 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.58 31.31 0.12 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.541 1.151 . . . . 0.0 110.979 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 78.71 66.31 1.73 Allowed Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.669 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 27.6 t0 -129.49 148.04 51.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 0.733 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.5 ' O ' HG23 ' A' ' 42' ' ' VAL . 47.8 t -90.99 -53.52 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -51.58 -67.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -49.42 -45.62 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.669 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -54.51 -59.11 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.694 HG21 ' CE ' ' A' ' 19' ' ' MET . 42.7 t -43.39 -55.49 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -47.22 -34.59 6.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.105 . . . . 0.0 110.322 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 6.5 mptt -84.72 -63.23 1.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.2 mt -41.6 -33.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 57.2 mtp180 -66.28 -52.15 50.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -75.37 -16.09 60.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' SER . . . . . 0.424 ' N ' ' O ' ' A' ' 44' ' ' LYS . 1.8 t -69.31 -51.25 39.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.002 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -175.95 84.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 110.015 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 165.59 71.95 0.03 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.488 1.117 . . . . 0.0 111.001 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 113.84 3.89 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.561 1.822 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 33.0 t 61.7 115.99 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.434 1.084 . . . . 0.0 110.011 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 40.8 t -113.95 79.26 1.23 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.053 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.972 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.2 m -173.9 112.68 0.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.99 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.72 81.22 1.64 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.035 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 90.54 98.58 1.17 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.483 1.114 . . . . 0.0 111.015 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -123.76 79.2 1.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.811 . . . . 0.0 109.99 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.63 133.5 51.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.027 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 69.19 68.43 1.65 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 110.956 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -130.18 -83.12 0.54 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 109.631 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.693 ' O ' HD12 ' A' ' 13' ' ' LEU . 36.7 m-85 -99.89 66.94 1.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.6 tt0 -86.54 -73.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.311 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.8 t -40.14 -50.57 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.603 ' HB3' HD21 ' A' ' 31' ' ' LEU . 5.7 mp0 -58.63 -45.2 89.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.693 HD12 ' O ' ' A' ' 9' ' ' PHE . 20.7 mt -65.79 -27.88 68.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.36 -55.07 6.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 -56.32 -39.35 72.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 71.2 mt -67.18 -46.09 74.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.4 ttt85 -47.34 -48.19 25.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -58.15 -48.36 80.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 110.015 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.25 5.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.471 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 105.42 25.55 6.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.546 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 27.8 m-85 -94.13 71.97 3.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 0.0 111.016 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.638 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -83.81 51.44 2.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.319 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.418 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 5.3 t-20 -135.68 57.34 1.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.489 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.17 -62.66 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.286 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -38.89 -52.65 1.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.294 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.418 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -68.99 -55.83 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -43.22 -47.47 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 1.096 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.84 -68.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.591 ' HA ' HD12 ' A' ' 32' ' ' ILE . 24.5 mm-40 -38.96 -55.34 1.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.347 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.18 -53.3 52.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.658 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.0 mt -57.65 -37.5 73.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 1.096 HD11 HD23 ' A' ' 28' ' ' LEU . 26.2 mt -64.45 -48.74 83.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.59 -56.97 14.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.4 p -59.23 -48.92 79.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.366 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.76 31.72 2.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.433 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 91.53 46.48 3.74 Favored Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.67 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 2.5 t70 -122.9 137.0 55.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 0.0 109.263 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.63 ' O ' HG23 ' A' ' 42' ' ' VAL . 52.1 t -88.28 -60.71 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t0 -43.94 -55.73 4.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.247 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.538 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -60.7 -52.09 66.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.67 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -48.38 -44.41 34.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.63 HG23 ' O ' ' A' ' 38' ' ' VAL . 74.6 t -56.6 -51.82 61.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -48.05 -39.8 21.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.75 -59.49 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.546 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.4 mt -40.51 -44.67 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ARG . . . . . 0.413 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 10.5 mtp-105 -61.04 -54.86 39.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.264 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 8.1 mm-40 -43.73 -54.43 5.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 11.5 t -48.08 -60.84 2.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.998 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 44.8 81.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.971 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -84.96 -149.54 11.11 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.513 1.133 . . . . 0.0 110.977 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 57.42 4.56 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.492 1.785 . . . . 0.0 110.98 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.8 t -86.89 122.28 30.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -179.36 103.44 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.487 1.117 . . . . 0.0 110.986 179.989 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -56.67 159.16 4.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 0.766 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.03 -58.5 3.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 110.018 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -177.08 131.91 1.92 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -101.48 165.73 11.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 0.748 . . . . 0.0 110.018 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 48.87 82.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.006 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -54.09 117.8 8.13 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.488 1.118 . . . . 0.0 110.949 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -115.51 -75.13 0.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 0.75 . . . . 0.0 109.632 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.886 ' HB3' HD13 ' A' ' 31' ' ' LEU . 44.6 m-85 -101.1 62.9 0.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 111.023 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -87.79 -74.05 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 73.2 t -40.41 -39.66 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.586 ' HB3' HD21 ' A' ' 31' ' ' LEU . 8.4 mp0 -69.49 -50.34 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.651 HD13 ' HD2' ' A' ' 24' ' ' ARG . 15.7 mt -57.51 -34.69 69.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -72.29 -53.45 12.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.8 mt-30 -60.9 -39.32 88.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.0 110.347 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.701 HD21 HG13 ' A' ' 38' ' ' VAL . 83.2 mt -65.18 -46.39 81.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.5 ttt180 -47.0 -44.41 20.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.98 -41.27 99.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 5.7 mtt -62.28 -13.08 24.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.976 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 99.33 21.97 13.9 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.507 1.129 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.531 ' C ' HD13 ' A' ' 22' ' ' LEU . 22.2 m-85 -96.11 77.62 3.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 0.742 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.782 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.27 46.7 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.607 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.5 OUTLIER -135.9 88.53 2.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.651 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -61.2 -53.85 51.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -45.18 -46.01 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 110.247 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.607 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -76.0 -56.21 4.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -44.85 -39.78 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.989 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -64.41 -70.18 0.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.608 ' HA ' HD12 ' A' ' 32' ' ' ILE . 8.5 mm-40 -39.23 -51.48 1.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.67 -52.41 65.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.886 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.7 mt -57.96 -33.75 69.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.989 HD11 HD23 ' A' ' 28' ' ' LEU . 31.7 mt -70.46 -56.49 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.86 -50.63 10.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 39.2 p -70.64 -49.46 47.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.51 31.86 2.47 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 90.47 59.71 1.43 Allowed Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 50.2 t0 -142.39 104.02 4.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 0.773 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.701 HG13 HD21 ' A' ' 16' ' ' LEU . 98.8 t -60.79 -42.63 93.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -52.63 -65.78 0.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -55.6 -50.58 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -48.26 -53.22 17.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.524 HG23 ' O ' ' A' ' 38' ' ' VAL . 13.2 t -49.43 -52.0 12.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.368 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -52.0 -27.76 14.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.4 mttm -88.93 -58.38 2.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.438 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 24.8 mt -45.08 -37.95 4.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.2 mtp180 -61.18 -53.99 49.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 110.263 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -49.77 -55.04 15.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.47 -61.57 2.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.982 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 18.4 p -160.57 149.05 16.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.979 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -152.12 -146.19 4.3 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 0.0 111.02 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 139.27 24.03 Favored 'Trans proline' 0 C--N 1.359 1.083 0 O-C-N 124.495 1.787 . . . . 0.0 111.016 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.4 ' O ' ' O ' ' A' ' 53' ' ' SER . 0.3 OUTLIER -69.06 111.25 4.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.014 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 53' ' ' SER . . . . . 0.4 ' O ' ' O ' ' A' ' 52' ' ' SER . 49.2 m 59.09 114.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.949 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.483 1.114 . . . . 0.0 111.035 -179.997 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.8 p -78.92 105.62 10.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 0.765 . . . . 0.0 110.007 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -176.6 162.86 2.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.01 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -112.76 87.6 0.46 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.49 1.118 . . . . 0.0 110.996 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.5 -54.33 12.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 0.748 . . . . 0.0 110.003 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 98.6 p 40.77 77.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.981 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -72.54 -157.51 3.67 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.456 1.097 . . . . 0.0 111.022 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -87.19 -73.42 0.47 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 0.733 . . . . 0.0 109.597 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.516 ' O ' HD12 ' A' ' 13' ' ' LEU . 25.5 m-85 -113.96 58.1 0.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -76.86 -71.05 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 38.9 t -40.48 -54.23 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.704 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.5 mt-30 -55.61 -46.42 77.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.902 HD11 HD12 ' A' ' 28' ' ' LEU . 25.6 mt -64.78 -23.2 67.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.085 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -79.93 -58.13 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -54.14 -36.36 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.551 HD21 HG13 ' A' ' 38' ' ' VAL . 77.8 mt -65.01 -51.96 58.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.633 ' HG3' HD12 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -41.91 -42.39 2.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.249 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.91 -45.27 90.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.019 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.786 ' HE1' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -57.85 -15.74 9.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 111.019 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.31 19.6 8.33 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.537 1.148 . . . . 0.0 110.978 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.6 ' C ' HD13 ' A' ' 22' ' ' LEU . 43.6 m-85 -98.58 81.38 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.813 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.71 32.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -179.951 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.734 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 1.0 OUTLIER -119.76 78.12 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.75 -59.46 3.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -44.53 -63.59 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.246 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.734 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -54.42 -55.82 24.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.411 ' HB3' HD23 ' A' ' 13' ' ' LEU . 77.0 m-20 -45.74 -55.93 5.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 1.064 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -49.28 -65.63 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.627 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.0 mm-40 -39.01 -53.06 1.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.267 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.633 ' O ' HG23 ' A' ' 34' ' ' THR . . . -57.32 -50.99 71.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.672 HD21 ' HB3' ' A' ' 12' ' ' GLN . 6.0 mt -58.78 -32.53 69.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 1.064 HD11 HD23 ' A' ' 28' ' ' LEU . 31.0 mt -71.06 -43.66 75.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.84 -51.43 69.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 30' ' ' ALA . 64.2 p -64.29 -50.08 69.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.399 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 116.11 36.6 1.11 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.504 1.127 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.436 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 87.74 39.16 7.21 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.519 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 35.8 t0 -121.0 138.18 54.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.704 HG23 ' HG2' ' A' ' 12' ' ' GLN . 75.0 t -87.21 -63.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -41.32 -49.36 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.519 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.8 -53.53 52.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.467 ' N ' HG21 ' A' ' 34' ' ' THR . . . -46.44 -52.53 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.786 HG21 ' HE1' ' A' ' 19' ' ' MET . 40.0 t -46.79 -54.79 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -48.21 -35.9 12.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 110.324 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.7 mptt -81.56 -62.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.476 HD13 ' CD1' ' A' ' 21' ' ' PHE . 21.2 mt -41.31 -43.59 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.8 mtt180 -59.82 -54.04 50.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 -45.76 -56.82 4.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 110.273 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.5 t -61.33 -56.59 18.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.986 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -149.64 122.71 8.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.044 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -80.22 -145.98 4.13 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.52 1.138 . . . . 0.0 110.996 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.11 171.17 18.82 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.491 1.784 . . . . 0.0 110.977 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 53.69 80.29 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.024 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.14 119.06 17.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 109.974 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.467 1.105 . . . . 0.0 110.988 -179.999 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.2 m 63.38 135.67 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 0.756 . . . . 0.0 109.966 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.85 88.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.045 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -155.67 58.8 0.38 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 36.0 m -71.71 -59.7 2.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 0.748 . . . . 0.0 110.024 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 88.9 p -101.83 80.91 2.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.02 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -65.85 -132.8 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.132 . . . . 0.0 110.997 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -140.83 -83.04 0.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 109.575 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.564 ' O ' HD12 ' A' ' 13' ' ' LEU . 43.4 m-85 -93.24 67.43 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.968 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.412 ' HG3' ' N ' ' A' ' 11' ' ' VAL . 3.5 tp-100 -83.86 -69.57 0.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.412 ' N ' ' HG3' ' A' ' 10' ' ' GLN . 43.9 t -44.32 -61.66 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.612 ' HB3' HD21 ' A' ' 31' ' ' LEU . 4.4 mt-30 -46.6 -41.21 14.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.564 HD12 ' O ' ' A' ' 9' ' ' PHE . 13.7 mt -67.16 -42.75 83.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -45.21 -70.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.4 mt-30 -45.48 -59.34 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 69.4 mt -45.48 -53.33 9.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -46.73 -51.16 16.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 47.0 t -57.26 -49.95 74.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.032 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mmm -51.91 -21.8 3.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 111.023 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.517 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 106.2 22.28 7.97 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -89.91 73.15 7.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 0.749 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.633 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -82.93 52.56 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.28 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -133.7 52.16 2.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -38.62 -60.49 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -40.15 -53.85 2.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.36 -56.78 7.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.2 m-20 -42.23 -47.28 4.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.729 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -54.33 -69.98 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.779 ' HA ' HD12 ' A' ' 32' ' ' ILE . 7.8 mm-40 -41.23 -59.44 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -49.44 -54.49 17.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.612 HD21 ' HB3' ' A' ' 12' ' ' GLN . 5.9 mt -51.41 -46.9 63.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.779 HD12 ' HA ' ' A' ' 29' ' ' GLN . 11.9 mt -58.16 -43.59 85.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.91 -28.15 69.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 21.0 p -102.65 25.5 9.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 110.413 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 41.48 40.23 2.7 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.486 1.116 . . . . 0.0 111.018 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 71.66 76.26 0.6 Allowed Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.792 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 7.2 t0 -144.86 116.99 8.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.612 ' O ' HG23 ' A' ' 42' ' ' VAL . 52.7 t -67.54 -64.77 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.265 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 38' ' ' VAL . 3.7 t70 -40.46 -48.53 2.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.792 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -67.99 -60.95 2.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -40.98 -46.99 2.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.612 HG23 ' O ' ' A' ' 38' ' ' VAL . 94.6 t -55.13 -51.73 51.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -51.62 -32.23 28.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 110.34 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 45' ' ' LEU . 13.8 mttm -83.82 -62.55 1.54 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 44' ' ' LYS . 39.1 mt -40.43 -40.63 1.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 -58.62 -56.5 21.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 110.282 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.6 mm100 -51.49 -57.68 8.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.01 -59.76 3.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.013 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.0 101.32 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 110.039 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -46.0 168.42 0.04 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 78.68 2.84 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.494 1.786 . . . . 0.0 110.998 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.14 160.19 0.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.991 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 90.7 p -178.72 94.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.995 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.104 . . . . 0.0 111.019 179.992 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 60.61 119.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 0.737 . . . . 0.0 110.007 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.5 t -93.83 152.76 18.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.007 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.41 -135.02 12.39 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.7 m 63.28 132.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 0.752 . . . . 0.0 110.03 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -97.82 -56.22 2.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.984 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.06 86.65 1.39 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.476 1.11 . . . . 0.0 110.969 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.19 -80.73 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 109.619 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.675 ' HB3' HD13 ' A' ' 31' ' ' LEU . 42.4 m-85 -98.52 63.84 1.51 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.968 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.1 tt0 -85.27 -73.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.269 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.7 t -40.26 -50.02 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.735 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.0 mt-30 -58.33 -48.1 81.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.473 HD13 ' HD2' ' A' ' 24' ' ' ARG . 15.3 mt -60.86 -35.77 77.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -68.59 -55.26 12.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -56.46 -42.96 79.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.271 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.476 HD21 HG13 ' A' ' 38' ' ' VAL . 41.5 mt -63.42 -53.17 56.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 11.4 ttt85 -42.97 -42.26 3.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.7 -40.46 96.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -65.52 -14.57 61.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 111.0 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 100.36 29.04 6.87 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.5 1.125 . . . . 0.0 110.978 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.493 ' C ' HD13 ' A' ' 22' ' ' LEU . 20.2 m-85 -100.04 75.35 1.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 0.782 . . . . 0.0 110.952 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.787 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -87.24 49.94 1.91 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.421 ' CG ' ' HB3' ' A' ' 26' ' ' ALA . 18.3 t-20 -131.14 59.6 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.473 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.66 -55.54 1.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -46.37 -53.52 10.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.421 ' HB3' ' CG ' ' A' ' 23' ' ' ASN . . . -67.28 -56.95 7.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 62.2 m-20 -43.91 -47.84 8.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.825 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -56.2 -71.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.538 ' HA ' HD12 ' A' ' 32' ' ' ILE . 35.3 mm-40 -41.87 -54.93 3.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.61 -46.25 70.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.148 . . . . 0.0 109.263 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.675 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.8 mt -64.44 -36.1 83.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.825 HD11 HD23 ' A' ' 28' ' ' LEU . 37.1 mt -68.33 -49.58 65.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.19 -59.22 4.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 69.8 p -61.72 -47.96 82.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.448 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 113.02 28.21 3.45 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 94.24 58.05 1.25 Allowed Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.811 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 6.4 t0 -134.77 103.94 5.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.765 ' O ' HG23 ' A' ' 42' ' ' VAL . 53.6 t -63.17 -56.35 17.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -47.71 -55.28 9.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.811 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.07 -53.35 56.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -47.19 -50.08 21.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.765 HG23 ' O ' ' A' ' 38' ' ' VAL . 71.6 t -49.83 -54.42 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -48.15 -34.9 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.31 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.5 mptt -82.61 -62.82 1.51 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 25.1 mt -40.73 -41.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.9 mtt-85 -58.2 -54.19 49.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 13.1 mt-30 -47.46 -52.92 15.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.21 -58.5 7.68 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -106.34 87.67 2.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.992 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -95.41 157.52 21.94 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.542 1.151 . . . . 0.0 110.983 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 108.7 2.78 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.516 1.798 . . . . 0.0 111.006 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 51.7 p -160.46 130.59 5.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 110.025 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -114.71 98.52 6.91 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 1.097 . . . . 0.0 109.949 -179.923 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.536 1.148 . . . . 0.0 111.005 179.962 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.46 95.88 2.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 0.758 . . . . 0.0 110.024 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.68 161.07 31.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.975 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -82.32 67.82 3.63 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.503 1.127 . . . . 0.0 110.98 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -140.57 146.66 38.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 0.0 109.987 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -153.17 141.48 20.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.998 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.09 -146.48 18.22 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.449 1.093 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 72.13 -78.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 0.789 . . . . 0.0 109.624 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.893 ' HB3' HD13 ' A' ' 31' ' ' LEU . 43.0 m-85 -99.47 63.62 1.28 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.949 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -83.12 -71.9 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.299 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.5 t -41.12 -49.87 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.65 ' HG2' HG23 ' A' ' 38' ' ' VAL . 2.2 mt-30 -58.87 -49.25 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.483 HD13 ' HD2' ' A' ' 24' ' ' ARG . 17.6 mt -59.5 -31.66 69.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -72.91 -56.79 4.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -57.97 -38.32 75.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.431 HD22 ' CD2' ' A' ' 21' ' ' PHE . 80.4 mt -66.4 -51.43 57.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 42.8 ttt180 -40.52 -43.13 1.79 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.333 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.38 -46.04 81.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.57 1.169 . . . . 0.0 110.007 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.415 ' N ' ' O ' ' A' ' 16' ' ' LEU . 6.9 mtt -53.38 -20.65 4.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 111.055 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.571 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 107.86 15.19 15.37 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.528 1.142 . . . . 0.0 110.986 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.51 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 32.5 m-85 -89.79 76.61 7.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.593 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -89.03 51.13 2.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.439 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 4.2 t-20 -137.38 69.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.483 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.75 -59.18 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.296 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -43.07 -67.3 0.29 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.439 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -52.15 -53.81 38.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 54.9 m-20 -46.17 -52.79 11.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 1.023 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.99 -68.57 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.691 ' HA ' HD12 ' A' ' 32' ' ' ILE . 11.5 mm-40 -39.22 -50.48 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.38 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.34 -54.44 47.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.893 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -55.59 -42.13 74.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 1.023 HD11 HD23 ' A' ' 28' ' ' LEU . 27.7 mt -58.17 -57.29 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.46 -62.99 0.98 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.432 HG21 ' N ' ' A' ' 41' ' ' ALA . 54.8 p -56.56 -48.13 77.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.342 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.41 26.29 3.76 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.415 1.072 . . . . 0.0 111.039 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.9 63.18 1.1 Allowed Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.58 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 10.2 t0 -145.73 113.13 6.24 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 0.78 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.773 ' O ' HG23 ' A' ' 42' ' ' VAL . 42.3 t -61.36 -52.97 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -47.86 -56.82 6.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.58 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.39 -53.67 51.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.432 ' N ' HG21 ' A' ' 34' ' ' THR . . . -46.26 -47.72 18.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.25 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 38' ' ' VAL . 57.5 t -52.07 -51.68 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.2 -34.92 24.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.334 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.16 -61.61 1.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.51 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.1 mt -41.18 -41.17 1.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -62.72 -56.64 15.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.5 mm-40 -45.5 -53.7 8.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.9 t -45.51 -58.39 3.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.118 . . . . 0.0 110.013 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -141.96 138.17 31.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 110.046 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -112.73 94.72 0.74 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.97 64.35 6.01 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.447 1.762 . . . . 0.0 111.025 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.43 120.1 13.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 14.6 p -148.54 118.94 7.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.979 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 -179.967 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 17.8 p -110.9 -58.69 2.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 0.771 . . . . 0.0 110.019 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.23 135.54 53.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.024 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.8 177.26 44.62 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.472 1.108 . . . . 0.0 111.014 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 35.4 t -115.14 -57.77 2.22 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.492 0.76 . . . . 0.0 110.008 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -103.43 92.79 4.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.975 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -126.15 121.77 4.21 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.523 1.14 . . . . 0.0 110.986 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -133.35 -74.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 0.727 . . . . 0.0 109.581 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.747 ' HB3' HD13 ' A' ' 31' ' ' LEU . 35.4 m-85 -110.04 61.34 0.6 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -81.61 -73.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 59.6 t -40.81 -54.57 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.719 ' HG2' HG23 ' A' ' 38' ' ' VAL . 3.2 mt-30 -53.99 -43.07 69.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.098 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.667 HD12 ' O ' ' A' ' 9' ' ' PHE . 19.1 mt -67.63 -29.81 69.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -71.64 -52.97 15.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 -59.01 -42.54 90.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.405 HD22 ' CD2' ' A' ' 21' ' ' PHE . 65.7 mt -63.0 -51.57 66.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -38.9 -49.37 1.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.57 -55.56 33.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.964 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.69 -25.76 0.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.412 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 110.92 26.48 4.68 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.516 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 39.9 m-85 -95.48 73.25 3.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 0.78 . . . . 0.0 111.049 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.608 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -86.33 49.71 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.475 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 5.4 t-20 -135.29 62.19 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.407 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.58 -62.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.275 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -40.03 -58.86 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.293 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.475 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -61.04 -56.67 18.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.9 m-20 -43.21 -52.89 5.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 1.028 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -50.94 -67.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.632 ' HA ' HD12 ' A' ' 32' ' ' ILE . 47.8 mm-40 -40.11 -56.73 1.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.53 -53.8 33.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.747 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.9 mt -56.32 -46.43 79.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 1.028 HD11 HD23 ' A' ' 28' ' ' LEU . 46.0 mt -53.08 -46.58 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.8 -61.92 2.0 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 75.9 p -55.17 -47.06 75.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.398 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.45 28.39 3.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 93.7 47.17 3.01 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.052 -0.819 . . . . 0.0 111.052 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.624 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 7.8 t0 -125.64 141.62 51.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.719 HG23 ' HG2' ' A' ' 12' ' ' GLN . 41.1 t -90.89 -57.95 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -43.65 -54.2 5.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.42 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -63.68 -53.6 48.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.624 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -45.52 -49.9 13.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 35.0 t -51.04 -54.1 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -48.91 -33.27 10.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -83.46 -60.73 2.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.516 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 25.0 mt -44.89 -41.88 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.266 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 40.8 mtp85 -60.77 -54.08 49.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.326 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -49.43 -54.4 17.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.17 -60.59 3.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.03 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 30.8 m -46.02 148.64 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.977 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -102.26 -83.58 1.74 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 170.22 20.88 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.508 1.794 . . . . 0.0 111.001 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 24.5 t -118.47 -59.36 1.89 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.546 1.153 . . . . 0.0 109.978 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 39.54 88.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 109.966 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.044 0 O-C-N 124.526 1.141 . . . . 0.0 110.984 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.4 t -80.93 -58.47 3.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 0.769 . . . . 0.0 109.983 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 53.2 m -92.45 121.61 34.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.957 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -175.65 166.19 37.4 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.6 m -47.57 105.01 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 0.775 . . . . 0.0 109.955 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 36.5 m -53.76 120.04 5.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.994 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 174.36 141.88 3.78 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.454 1.096 . . . . 0.0 110.984 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 64.2 m80 -92.95 90.54 7.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 0.755 . . . . 0.0 109.577 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.821 ' HB3' HD13 ' A' ' 31' ' ' LEU . 24.2 m-85 37.53 51.11 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 111.049 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.8 tt0 -77.08 -73.44 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 63.9 t -40.52 -52.9 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.653 ' CG ' HG23 ' A' ' 38' ' ' VAL . 13.9 mp0 -55.29 -46.28 76.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.415 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 16.9 mt -62.86 -33.37 75.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -71.01 -55.96 7.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -53.6 -38.26 63.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.418 HD22 ' CD2' ' A' ' 21' ' ' PHE . 75.4 mt -70.76 -50.76 32.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.12 -49.12 1.78 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.4 t -58.24 -54.14 50.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.018 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.461 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -47.32 -23.52 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.456 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 109.06 25.16 5.71 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.418 ' CD2' HD22 ' A' ' 16' ' ' LEU . 37.1 m-85 -93.12 72.62 4.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.58 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.04 50.19 1.89 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.431 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 9.5 t-20 -135.07 62.12 1.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.2 OUTLIER -38.74 -59.47 0.94 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -42.69 -60.1 1.69 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.442 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.431 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -59.82 -58.29 9.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 70.0 m-20 -42.22 -50.71 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.246 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 1.027 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.87 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.691 ' HA ' HD12 ' A' ' 32' ' ' ILE . 22.7 mm-40 -39.98 -56.74 1.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.0 -47.98 61.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.821 HD13 ' HB3' ' A' ' 9' ' ' PHE . 10.1 mt -60.77 -53.07 61.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 1.027 HD11 HD23 ' A' ' 28' ' ' LEU . 13.5 mt -47.73 -40.23 7.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.42 -41.71 88.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 36' ' ' GLY . 81.8 p -92.37 38.43 1.01 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.387 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 37.87 30.69 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 79.99 64.9 1.81 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.643 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 16.7 t0 -124.12 145.85 49.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 0.765 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.653 HG23 ' CG ' ' A' ' 12' ' ' GLN . 21.8 t -90.08 -65.96 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -45.06 -56.84 4.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.603 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -55.26 -54.07 48.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.643 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -46.65 -58.42 3.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.258 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.461 HG21 ' CE ' ' A' ' 19' ' ' MET . 55.4 t -42.42 -54.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -47.09 -38.13 10.84 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.319 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 41' ' ' ALA . 3.6 mptt -81.95 -60.63 2.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.403 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 30.6 mt -40.55 -35.47 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.7 mtt180 -70.69 -53.62 14.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 15.4 mm-40 -45.06 -53.72 7.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -64.61 -58.58 5.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 109.997 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 39.5 t -169.05 118.19 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.965 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -110.97 -78.21 0.94 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.497 1.123 . . . . 0.0 111.051 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 160.97 39.59 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.536 1.809 . . . . 0.0 111.03 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.5 t 64.14 110.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.017 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -150.23 -58.75 0.19 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.524 1.14 . . . . 0.0 110.935 179.947 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 110.935 -0.866 . . . . 0.0 110.935 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 m -116.45 123.79 48.37 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.466 0.745 . . . . 0.0 109.969 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 62.29 109.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.996 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 131.45 -87.62 0.29 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.473 1.108 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 63.02 142.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 0.772 . . . . 0.0 109.999 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -128.12 -64.18 0.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.018 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -158.27 177.17 35.07 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 62.1 m80 -156.02 90.57 1.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 0.0 109.583 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.789 ' HB3' HD13 ' A' ' 31' ' ' LEU . 38.6 m-85 37.58 51.12 1.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.443 1.089 . . . . 0.0 110.997 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -75.36 -72.53 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -40.5 -54.27 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.791 ' HG2' HG23 ' A' ' 38' ' ' VAL . 2.8 mt-30 -54.28 -44.4 71.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 110.274 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.753 HD22 ' HG3' ' A' ' 24' ' ' ARG . 18.3 mt -67.02 -32.35 73.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -72.95 -53.59 10.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.3 mt-30 -58.53 -47.76 83.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.631 HD21 HG13 ' A' ' 38' ' ' VAL . 17.8 mt -56.83 -52.6 64.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.1 ttt85 -40.14 -46.75 2.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 110.346 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.83 -49.91 75.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -20.2 3.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 111.027 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.587 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 106.46 23.88 7.03 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.497 1.123 . . . . 0.0 110.975 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.433 ' CE2' HG22 ' A' ' 42' ' ' VAL . 29.2 m-85 -90.92 71.96 6.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.771 . . . . 0.0 111.006 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.623 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -83.96 52.71 2.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.458 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 4.8 t-20 -139.46 56.74 1.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.753 ' HG3' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.66 -62.93 0.55 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -39.57 -50.83 2.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.458 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -69.05 -54.21 16.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.402 ' HB2' HD21 ' A' ' 13' ' ' LEU . 61.2 m-20 -45.65 -50.77 13.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.842 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -52.25 -70.1 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.606 ' HA ' HD12 ' A' ' 32' ' ' ILE . 94.4 mm-40 -41.84 -54.59 3.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.3 -52.1 60.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.789 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.5 mt -57.42 -41.59 80.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.842 HD11 HD23 ' A' ' 28' ' ' LEU . 27.9 mt -60.92 -50.32 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.25 -60.23 3.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.576 1.173 . . . . 0.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.7 p -58.88 -46.07 88.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.396 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.41 33.69 2.07 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 86.68 57.33 2.08 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.462 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 50.5 t0 -139.06 116.86 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 0.785 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.791 HG23 ' HG2' ' A' ' 12' ' ' GLN . 55.1 t -68.6 -56.83 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -43.07 -55.35 3.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.462 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -64.9 -55.79 17.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.438 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -42.99 -49.51 6.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.433 HG22 ' CE2' ' A' ' 21' ' ' PHE . 21.5 t -51.66 -53.65 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.74 -35.74 23.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -79.86 -59.68 2.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.4 mt -41.02 -48.69 3.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.286 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -54.52 -55.34 30.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.312 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 20.8 mm-40 -50.53 -57.75 7.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 27.5 t -47.24 -56.83 5.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 110.007 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.25 97.7 7.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.011 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 156.18 97.25 0.13 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.555 1.159 . . . . 0.0 110.974 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 95.46 0.98 Allowed 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.519 1.799 . . . . 0.0 110.999 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 54' ' ' GLY . 0.4 OUTLIER -142.72 -54.6 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 110.015 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 67.97 -67.91 0.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.996 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' SER . . . . . . . . 0 CA--C 1.53 1.026 0 O-C-N 124.471 1.107 . . . . 0.0 110.984 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 110.947 -0.861 . . . . 0.0 110.947 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 69.9 m 39.92 85.41 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 0.751 . . . . 0.0 109.988 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 88.8 p -91.98 154.62 18.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 110.019 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.7 107.84 1.71 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.127 . . . . 0.0 111.029 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.3 t -145.7 88.18 1.82 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 0.777 . . . . 0.0 109.952 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 55.7 m -151.45 98.36 2.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.523 1.139 . . . . 0.0 109.966 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -132.09 -111.39 1.33 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.522 1.138 . . . . 0.0 110.959 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 68.7 m80 -129.53 90.5 3.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 0.759 . . . . 0.0 109.586 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.41 ' HB3' HD13 ' A' ' 31' ' ' LEU . 35.9 m-85 37.47 51.23 1.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 111.015 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -74.15 -69.64 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 46.5 t -41.88 -60.69 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.553 ' CG ' HG23 ' A' ' 38' ' ' VAL . 11.2 mp0 -48.05 -46.74 33.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.804 HD22 ' HG3' ' A' ' 24' ' ' ARG . 17.0 mt -63.09 -33.09 74.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.65 -56.55 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.46 -45.95 73.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.411 ' O ' ' N ' ' A' ' 19' ' ' MET . 87.4 mt -60.05 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 35.0 ttt180 -40.47 -43.78 1.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 30.5 t -62.03 -47.39 84.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.007 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.411 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -55.94 -17.59 7.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.988 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.22 20.28 8.4 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.492 1.12 . . . . 0.0 110.958 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.518 ' C ' HD13 ' A' ' 22' ' ' LEU . 37.8 m-85 -94.87 77.49 3.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.791 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.33 47.1 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -129.57 57.37 1.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.804 ' HG3' HD22 ' A' ' 13' ' ' LEU . 1.5 ttt180 -38.86 -61.02 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -39.52 -62.35 0.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.316 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.45 -54.42 45.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -42.49 -51.66 4.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 1.03 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -51.53 -71.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.663 ' HA ' HD12 ' A' ' 32' ' ' ILE . 37.2 mm-40 -39.38 -56.1 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.331 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.425 ' O ' HG23 ' A' ' 34' ' ' THR . . . -52.06 -50.29 61.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.547 HD23 ' O ' ' A' ' 37' ' ' ASP . 7.6 mt -59.65 -51.09 71.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 1.03 HD11 HD23 ' A' ' 28' ' ' LEU . 17.2 mt -49.01 -40.45 12.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.63 -42.72 86.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' GLY . 66.4 p -89.93 38.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.38 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.65 29.69 0.08 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.556 1.16 . . . . 0.0 111.005 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.443 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 82.14 62.29 1.92 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.671 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 14.7 t0 -121.41 139.44 53.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 0.747 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' VAL . . . . . 0.553 HG23 ' CG ' ' A' ' 12' ' ' GLN . 53.6 t -84.39 -57.91 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -51.25 -60.2 3.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.666 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -52.34 -49.23 64.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.671 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -50.51 -56.96 9.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' VAL . . . . . 0.402 HG21 ' CE ' ' A' ' 19' ' ' MET . 42.1 t -43.85 -54.41 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.49 -33.76 15.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.289 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 20.0 mttm -83.91 -61.25 1.87 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 33.7 mt -41.05 -41.94 1.82 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' ARG . . . . . 0.42 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 9.9 mtp-105 -57.98 -54.56 45.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.1 mm-40 -53.35 -56.11 19.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.318 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.45 -56.82 13.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.957 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 5.8 t -145.58 103.11 3.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.024 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -113.13 95.57 0.77 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.478 1.112 . . . . 0.0 111.045 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 135.21 18.78 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.463 1.77 . . . . 0.0 110.985 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 78.2 p -111.99 121.42 44.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 110.035 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 7.4 m 69.34 -70.54 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 109.993 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.527 1.142 . . . . 0.0 110.967 -179.963 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -111.55 90.03 3.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.43 0.724 . . . . 0.0 110.001 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -165.31 83.68 0.36 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 109.981 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -73.85 74.44 1.15 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.535 1.147 . . . . 0.0 111.035 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 14.8 p -88.3 135.38 33.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 0.781 . . . . 0.0 110.022 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 62.3 m -70.04 134.17 47.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.987 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 100.52 107.66 2.96 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.502 1.127 . . . . 0.0 110.969 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -56.11 -81.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.634 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.694 ' O ' HD12 ' A' ' 13' ' ' LEU . 17.8 m-85 -110.23 57.58 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 111.017 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.2 tt0 -81.06 -72.39 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.1 t -41.62 -49.31 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 11.9 mp0 -59.92 -40.85 90.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 110.269 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.934 HD11 HD12 ' A' ' 28' ' ' LEU . 21.9 mt -71.46 -24.82 62.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 109.232 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.6 tt0 -70.58 -54.0 13.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -56.69 -49.36 75.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.272 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 50.2 mt -49.67 -56.1 11.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.99 -51.1 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.51 -51.63 67.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -51.83 -23.27 4.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.96 5.33 13.68 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.469 1.106 . . . . 0.0 110.99 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.573 ' CD1' HD13 ' A' ' 45' ' ' LEU . 38.4 m-85 -86.23 70.61 10.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 111.035 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.65 ' N ' HD12 ' A' ' 22' ' ' LEU . 2.4 mp -82.58 52.47 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 17.6 t-20 -133.18 64.79 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.72 -60.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -67.46 0.27 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -53.61 -55.38 26.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.555 ' HB3' HD23 ' A' ' 13' ' ' LEU . 98.1 m-20 -44.27 -47.55 9.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 1.092 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -59.09 -67.86 0.33 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 29' ' ' GLN . . . . . 0.625 ' HA ' HD12 ' A' ' 32' ' ' ILE . 35.4 mm-40 -39.45 -50.94 2.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.079 . . . . 0.0 110.255 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.39 -49.87 75.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.411 HD13 ' HB3' ' A' ' 9' ' ' PHE . 9.9 mt -59.95 -36.73 77.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 1.092 HD11 HD23 ' A' ' 28' ' ' LEU . 21.5 mt -66.39 -50.14 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -51.73 -58.45 6.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.3 p -61.23 -49.1 78.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.406 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.03 33.86 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.464 1.102 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 88.2 61.31 1.49 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' ASP . . . . . 0.49 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 10.0 t0 -146.41 105.49 3.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.9 t -59.69 -56.11 19.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.138 . . . . 0.0 109.291 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -42.34 -54.1 3.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.49 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -64.75 -54.41 31.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -44.52 -47.59 10.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 31.9 t -50.74 -51.62 19.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -52.81 -34.57 54.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.2 mptt -79.86 -57.25 3.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.573 HD13 ' CD1' ' A' ' 21' ' ' PHE . 22.8 mt -41.45 -51.02 3.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 7.0 mtp180 -52.4 -56.78 12.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.1 mm-40 -47.13 -62.49 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.318 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.6 m -41.21 -55.24 2.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.981 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.7 t -130.61 95.37 3.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.439 1.087 . . . . 0.0 109.997 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -101.78 158.0 18.58 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.551 1.157 . . . . 0.0 110.999 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 82.37 2.01 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.477 1.777 . . . . 0.0 111.001 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -109.35 137.86 46.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.443 1.089 . . . . 0.0 110.011 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 72.3 p -62.52 99.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.036 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.487 1.117 . . . . 0.0 110.996 -179.985 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.748 ' HB3' HD13 ' A' ' 31' ' ' LEU . 57.9 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.521 0.201 . . . . 0.0 111.002 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 2.8 tt0 -81.41 -74.41 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.409 ' N ' ' CG ' ' A' ' 10' ' ' GLN . 85.9 t -41.48 -54.26 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.715 ' HB3' HG22 ' A' ' 38' ' ' VAL . 5.8 mp0 -52.75 -42.1 64.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.505 HD21 ' HB2' ' A' ' 27' ' ' ASN . 12.9 mt -67.23 -44.93 78.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -40.35 -65.27 0.42 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.305 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -48.15 -58.89 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 37.3 mt -45.02 -52.73 8.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -46.56 -45.99 19.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -46.18 88.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.2 mmm -55.61 -20.34 13.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.682 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 107.79 18.32 10.18 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.448 1.093 . . . . 0.0 110.998 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 15.0 m-85 -87.48 71.64 9.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 0.78 . . . . 0.0 111.01 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.682 HD22 ' O ' ' A' ' 20' ' ' GLY . 0.2 OUTLIER -83.22 52.22 2.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.258 -179.936 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -141.37 51.22 1.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -46.86 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -47.64 -51.59 20.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.03 -51.39 25.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.122 . . . . 0.0 109.339 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.505 ' HB2' HD21 ' A' ' 13' ' ' LEU . 57.9 m-20 -47.2 -49.06 23.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.825 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -51.94 -69.84 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.858 ' HA ' HD12 ' A' ' 32' ' ' ILE . 45.3 mm-40 -39.05 -52.89 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.09 -51.5 69.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.748 HD13 ' HB3' ' A' ' 9' ' ' PHE . 12.8 mt -54.67 -39.13 67.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.858 HD12 ' HA ' ' A' ' 29' ' ' GLN . 21.7 mt -63.31 -47.98 89.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.78 -58.01 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 60.7 p -62.09 -46.35 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.49 26.85 3.53 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.488 1.117 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.403 ' HA2' ' CE1' ' A' ' 9' ' ' PHE . . . 112.49 -29.51 8.21 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -48.82 129.4 16.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.715 HG22 ' HB3' ' A' ' 12' ' ' GLN . 91.0 t -90.35 -58.16 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 17.2 t0 -41.97 -53.16 3.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.92 -56.42 21.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -44.31 -54.59 5.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 63.3 t -45.47 -54.11 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -52.12 -30.85 28.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.349 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 41' ' ' ALA . 0.6 OUTLIER -83.19 -57.67 3.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.5 mt -44.13 -49.74 8.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 51.7 mtp180 -53.49 -54.89 30.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.273 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.7 mt-30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.951 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.776 ' HB3' HD13 ' A' ' 31' ' ' LEU . 30.6 m-85 . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.518 0.199 . . . . 0.0 110.959 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 -93.39 -70.57 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.29 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -43.51 -42.31 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.68 ' HG2' HG23 ' A' ' 38' ' ' VAL . 9.6 mp0 -67.6 -47.81 68.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.681 HD12 ' O ' ' A' ' 9' ' ' PHE . 21.1 mt -61.84 -27.83 69.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -79.88 -56.68 4.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -55.33 -38.5 68.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.261 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.534 HD21 HG13 ' A' ' 38' ' ' VAL . 66.9 mt -66.66 -49.29 66.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.495 ' NH1' ' NH2' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -43.5 -46.9 7.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.307 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.68 -51.24 70.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -50.52 -23.63 2.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.502 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 112.06 21.14 6.42 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.534 1.146 . . . . 0.0 110.962 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 39.1 m-85 -90.97 75.25 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 0.788 . . . . 0.0 111.033 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.634 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -86.87 48.3 1.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -140.32 60.67 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.495 ' NH2' ' NH1' ' A' ' 17' ' ' ARG . 9.5 mtt180 -42.89 -58.17 2.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.96 -51.27 1.79 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.7 -50.49 43.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 63.6 m-20 -47.82 -50.57 25.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.959 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -51.87 -68.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.665 ' HA ' HD12 ' A' ' 32' ' ' ILE . 24.0 mm-40 -40.98 -53.32 2.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.453 ' O ' HG23 ' A' ' 34' ' ' THR . . . -55.85 -53.86 51.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.776 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.4 mt -55.23 -43.39 74.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.959 HD11 HD23 ' A' ' 28' ' ' LEU . 27.8 mt -56.7 -48.55 80.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -56.29 -59.79 4.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.453 HG23 ' O ' ' A' ' 30' ' ' ALA . 76.6 p -54.68 -43.79 72.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.352 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.59 31.74 2.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.444 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 88.85 46.56 4.48 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.511 ' O ' HD23 ' A' ' 31' ' ' LEU . 7.8 t70 -127.17 140.98 51.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 0.795 . . . . 0.0 109.275 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.68 HG23 ' HG2' ' A' ' 12' ' ' GLN . 45.7 t -88.59 -61.25 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -41.6 -52.77 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.484 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -61.54 -51.41 68.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.099 . . . . 0.0 109.262 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.433 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -51.47 -57.31 9.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.932 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 71.8 t -45.11 -52.51 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -50.5 -35.25 28.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.324 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 7.0 mptt -82.54 -60.99 2.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 23.5 mt -41.19 -42.49 2.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -63.18 -57.02 11.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 110.356 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.67 ' HB3' HD13 ' A' ' 31' ' ' LEU . 29.8 m-85 . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.547 0.213 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -93.2 -72.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 43.7 t -40.71 -43.28 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.69 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.5 mt-30 -66.55 -49.87 65.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.557 HD12 ' O ' ' A' ' 9' ' ' PHE . 19.2 mt -59.57 -29.1 67.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.253 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -79.14 -63.12 1.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.352 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -52.09 -45.78 64.98 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.49 ' CD2' HG13 ' A' ' 38' ' ' VAL . 39.7 mt -56.56 -48.88 76.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.62 -44.25 12.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.97 -42.16 97.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.987 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.415 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -61.12 -13.2 15.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 110.995 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.22 19.64 9.29 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.482 1.114 . . . . 0.0 111.044 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.587 ' C ' HD13 ' A' ' 22' ' ' LEU . 38.8 m-85 -100.3 81.23 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 0.786 . . . . 0.0 111.022 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.808 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.8 31.45 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.417 1.073 . . . . 0.0 109.287 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -123.31 82.42 2.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -45.98 89.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -46.28 -52.37 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.296 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.32 -53.49 14.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 76.8 m-20 -45.06 -45.48 10.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.731 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -57.5 -70.99 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.778 ' HA ' HD12 ' A' ' 32' ' ' ILE . 21.9 mm-40 -42.83 -54.77 3.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.092 . . . . 0.0 110.31 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.96 -51.04 67.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.67 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.3 mt -57.21 -42.2 80.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.778 HD12 ' HA ' ' A' ' 29' ' ' GLN . 23.6 mt -56.63 -51.75 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.267 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -47.8 -58.66 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 65.3 p -61.68 -43.44 98.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 110.368 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 107.09 35.1 2.8 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.519 1.137 . . . . 0.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 84.51 67.35 1.43 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.731 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 24.8 t0 -148.37 115.89 6.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.69 HG23 ' HG2' ' A' ' 12' ' ' GLN . 53.6 t -64.66 -55.46 21.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -48.47 -58.28 4.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.731 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -59.86 -51.74 68.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -48.43 -52.23 23.1 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.679 HG23 ' O ' ' A' ' 38' ' ' VAL . 52.9 t -48.34 -54.93 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -47.05 -37.43 9.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.263 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.36 -59.79 2.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.436 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 18.6 mt -43.9 -47.07 8.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 -56.35 -57.82 10.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 19.4 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.754 ' HB3' HD13 ' A' ' 31' ' ' LEU . 33.6 m-85 . . . . . 0 N--CA 1.454 -0.268 0 CA-C-O 120.525 0.202 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 14' ' ' GLU . 4.5 tt0 -87.18 -72.68 0.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.09 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.6 t -41.06 -49.83 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.649 ' HG2' HG23 ' A' ' 38' ' ' VAL . 6.7 mp0 -59.43 -44.34 92.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.143 . . . . 0.0 110.282 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.832 HD22 ' HG3' ' A' ' 24' ' ' ARG . 22.5 mt -67.33 -26.01 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.3 tt0 -77.74 -56.05 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.278 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -57.24 -39.47 75.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.271 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.429 HD21 HG13 ' A' ' 38' ' ' VAL . 70.3 mt -65.83 -53.31 41.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.253 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -40.95 -43.69 2.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 110.305 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.53 78.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.475 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.17 -21.76 5.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 110.974 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.476 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 109.82 18.99 8.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 38.6 m-85 -91.13 73.96 6.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 0.74 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.643 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.33 51.71 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.4 t-20 -136.7 57.95 1.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.832 ' HG3' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.91 -61.16 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.321 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -39.06 -58.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.79 -56.67 17.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -42.43 -50.22 5.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.691 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -52.42 -70.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.729 ' HA ' HD12 ' A' ' 32' ' ' ILE . 6.3 mm-40 -41.09 -54.22 2.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.67 -50.65 65.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.754 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -56.76 -50.0 73.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.729 HD12 ' HA ' ' A' ' 29' ' ' GLN . 12.8 mt -50.74 -41.25 20.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.09 -41.67 97.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 36' ' ' GLY . 72.8 p -91.84 35.56 0.97 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 40.81 28.08 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 85.28 63.97 1.55 Allowed Glycine 0 CA--C 1.531 1.058 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.631 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 10.9 t0 -126.61 145.01 50.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 0.788 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.649 HG23 ' HG2' ' A' ' 12' ' ' GLN . 43.1 t -90.91 -60.87 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -45.03 -58.15 3.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.349 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.52 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -56.99 -48.35 78.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.631 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -52.87 -56.79 13.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.475 HG21 ' CE ' ' A' ' 19' ' ' MET . 79.4 t -45.47 -54.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.324 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -49.29 -31.91 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.335 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.404 ' N ' ' O ' ' A' ' 41' ' ' ALA . 17.1 mttm -85.92 -59.84 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 51.0 mt -44.42 -42.59 7.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 44.6 mtt180 -54.79 -54.45 42.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.449 1.093 . . . . 0.0 110.322 179.974 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.684 ' O ' HD12 ' A' ' 13' ' ' LEU . 38.3 m-85 . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.533 0.206 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -87.78 -72.76 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 61.5 t -41.56 -46.23 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.58 ' CG ' HG23 ' A' ' 38' ' ' VAL . 6.9 mp0 -63.04 -44.8 94.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.684 HD12 ' O ' ' A' ' 9' ' ' PHE . 20.9 mt -66.15 -26.98 67.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -80.76 -56.93 3.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 14.8 mt-30 -56.59 -41.38 76.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.822 HD21 HG13 ' A' ' 38' ' ' VAL . 78.3 mt -63.24 -52.18 63.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.1 ttt-85 -40.64 -42.9 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.16 -45.61 91.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.487 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -58.23 -16.05 12.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.133 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.0 26.34 6.09 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.566 1.166 . . . . 0.0 110.993 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.613 ' C ' HD13 ' A' ' 22' ' ' LEU . 39.0 m-85 -99.66 80.76 2.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 0.764 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.779 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -93.5 40.94 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.133 . . . . 0.0 109.306 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -130.79 59.45 1.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -40.04 -54.93 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -41.38 -56.79 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.328 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.89 -52.74 47.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 65.1 m-20 -44.48 -48.89 10.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.885 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.82 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.753 ' HA ' HD12 ' A' ' 32' ' ' ILE . 89.4 mm-40 -41.17 -54.76 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.95 -44.97 74.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.577 HD13 ' HB3' ' A' ' 9' ' ' PHE . 11.6 mt -62.74 -49.39 75.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.885 HD11 HD23 ' A' ' 28' ' ' LEU . 11.6 mt -52.0 -42.81 35.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.38 -45.34 94.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.6 p -90.22 22.18 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.549 1.156 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 42.89 58.46 3.65 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 0.0 110.979 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 59.86 78.18 0.15 Allowed Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.497 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 40.1 t0 -147.48 120.83 9.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 0.769 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.822 HG13 HD21 ' A' ' 16' ' ' LEU . 88.8 t -75.06 -60.54 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -41.44 -53.05 3.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.451 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -65.52 -61.13 2.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.497 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -40.45 -45.52 2.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 38' ' ' VAL . 96.4 t -55.67 -50.53 66.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 40' ' ' ALA . 12.2 mm-40 -50.22 -34.39 22.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 52.1 mt -41.59 -40.33 1.86 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.155 . . . . 0.0 109.256 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 20.8 mtp180 -59.75 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.99 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.689 ' O ' HD12 ' A' ' 13' ' ' LEU . 31.3 m-85 . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.481 0.181 . . . . 0.0 111.004 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.8 tt0 -84.85 -72.7 0.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 39.7 t -40.61 -56.36 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.65 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.9 mt-30 -52.88 -41.9 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.689 HD12 ' O ' ' A' ' 9' ' ' PHE . 23.1 mt -70.89 -25.28 62.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.414 ' N ' ' O ' ' A' ' 10' ' ' GLN . 1.5 tt0 -77.04 -55.29 5.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 32.4 mt-30 -56.86 -43.38 81.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 19' ' ' MET . 84.9 mt -60.88 -54.16 48.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.91 -39.47 0.84 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.325 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -47.3 72.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.971 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.497 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.1 -21.18 4.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 111.033 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.02 27.0 5.02 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.485 ' C ' HD13 ' A' ' 22' ' ' LEU . 39.2 m-85 -99.82 76.55 1.97 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.769 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.798 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.71 50.44 2.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.412 ' O ' ' C ' ' A' ' 24' ' ' ARG . 2.0 t30 -145.48 52.67 1.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.4 OUTLIER -38.03 -48.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -38.69 -50.25 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.71 -52.02 16.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.415 ' HB2' HD21 ' A' ' 13' ' ' LEU . 61.3 m-20 -45.68 -46.34 14.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.904 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.76 -68.44 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.758 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.0 mm-40 -40.08 -51.64 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.246 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.437 ' O ' HG23 ' A' ' 34' ' ' THR . . . -59.43 -54.53 45.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.624 HD13 ' HB3' ' A' ' 9' ' ' PHE . 6.8 mt -52.33 -41.6 63.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.904 HD11 HD23 ' A' ' 28' ' ' LEU . 22.0 mt -58.77 -46.61 90.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.48 -57.57 12.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 109.242 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.437 HG23 ' O ' ' A' ' 30' ' ' ALA . 68.9 p -56.48 -45.67 80.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.94 31.7 2.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.448 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 89.19 50.71 3.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.679 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 3.8 t70 -124.28 143.81 50.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.65 HG23 ' HG2' ' A' ' 12' ' ' GLN . 46.2 t -91.0 -59.91 2.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -50.51 -55.23 16.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.679 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -56.0 -46.05 78.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.566 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -54.9 -50.54 68.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.497 HG21 ' CE ' ' A' ' 19' ' ' MET . 51.5 t -50.91 -53.0 15.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -49.66 -32.1 12.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.332 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 12.5 mttm -84.94 -58.44 2.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 34.8 mt -45.92 -46.0 15.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.317 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 74.7 mtt-85 -57.97 -53.84 53.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 110.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.0 mm-40 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 110.294 -179.991 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.496 ' HB3' HD13 ' A' ' 31' ' ' LEU . 49.9 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.55 0.214 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.0 tt0 -84.91 -72.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 110.272 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.7 t -40.88 -51.88 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.647 ' HG2' HG23 ' A' ' 38' ' ' VAL . 3.6 mt-30 -56.47 -47.31 79.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.401 HD12 ' O ' ' A' ' 9' ' ' PHE . 15.8 mt -62.25 -35.01 77.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.9 -55.98 5.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.7 mt-30 -54.67 -44.41 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.277 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.696 HD21 HG13 ' A' ' 38' ' ' VAL . 75.9 mt -61.68 -52.12 65.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.3 ttt180 -39.11 -43.17 1.01 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.457 1.098 . . . . 0.0 110.356 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.51 -48.52 77.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.698 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.19 -20.01 3.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.34 24.5 6.77 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.486 1.116 . . . . 0.0 111.022 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.461 ' CD2' HD22 ' A' ' 16' ' ' LEU . 41.0 m-85 -95.98 72.75 2.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 0.787 . . . . 0.0 110.97 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.636 HD22 ' H ' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -84.12 51.14 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -141.95 57.04 1.48 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.0 mtm180 -39.78 -55.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 110.313 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.88 -49.82 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.336 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.82 -51.8 17.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 71.7 m-20 -45.99 -44.46 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.255 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.816 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -58.8 -70.62 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.753 ' HA ' HD12 ' A' ' 32' ' ' ILE . 78.1 mm-40 -40.97 -53.2 3.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.51 -51.11 70.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.496 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -56.02 -43.67 77.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.816 HD11 HD23 ' A' ' 28' ' ' LEU . 19.8 mt -56.09 -52.21 53.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.258 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -48.94 -59.17 3.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.2 p -59.45 -42.81 92.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 110.384 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 108.56 31.94 3.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 111.004 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.63 62.17 1.48 Allowed Glycine 0 CA--C 1.529 0.966 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.686 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 5.0 t0 -141.95 121.61 13.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 0.735 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.696 HG13 HD21 ' A' ' 16' ' ' LEU . 84.9 t -72.34 -59.04 3.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.43 -58.47 3.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.686 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -58.07 -50.52 73.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.585 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -49.96 -53.63 25.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.698 HG21 ' CE ' ' A' ' 19' ' ' MET . 50.9 t -46.05 -53.19 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -47.96 -39.39 19.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.77 -59.84 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.5 mt -40.82 -44.94 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.4 mtt-85 -60.1 -55.61 31.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.988 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.776 ' HB3' HD13 ' A' ' 31' ' ' LEU . 33.2 m-85 . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.543 0.211 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.7 tt0 -79.12 -71.9 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.8 t -41.03 -45.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.294 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.581 ' CG ' HG23 ' A' ' 38' ' ' VAL . 14.6 mp0 -63.58 -48.93 75.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.467 HD11 HD12 ' A' ' 28' ' ' LEU . 19.8 mt -60.53 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.04 -55.69 4.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -58.71 -46.44 87.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.541 ' CD1' HD11 ' A' ' 31' ' ' LEU . 12.7 mt -54.68 -53.21 57.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -40.49 -47.66 2.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 110.255 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.49 -46.48 89.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.019 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 4.2 mmm -56.21 -17.65 8.04 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.99 22.98 7.63 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.429 ' C ' HD13 ' A' ' 22' ' ' LEU . 27.6 m-85 -94.8 74.18 3.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 0.771 . . . . 0.0 111.005 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.707 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.41 48.54 1.64 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -141.93 58.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.27 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.5 mtt180 -38.98 -51.94 1.8 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -39.54 -62.73 0.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.91 -53.87 49.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 61.9 m-20 -42.29 -46.73 4.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.789 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -56.92 -69.2 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.676 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.8 mm-40 -41.84 -54.67 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.68 -52.77 58.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.776 HD13 ' HB3' ' A' ' 9' ' ' PHE . 7.7 mt -56.37 -37.96 70.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.789 HD11 HD23 ' A' ' 28' ' ' LEU . 37.6 mt -64.03 -46.58 93.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.42 -56.71 15.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.9 p -60.52 -49.09 78.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.415 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 117.48 34.06 1.24 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.2 50.26 3.71 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.596 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 23.3 t0 -131.1 138.48 49.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.581 HG23 ' CG ' ' A' ' 12' ' ' GLN . 56.3 t -87.68 -61.93 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 38' ' ' VAL . 34.6 t70 -40.55 -51.49 2.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.485 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -66.1 -57.18 8.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.596 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -43.34 -46.39 6.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.455 HG23 ' O ' ' A' ' 38' ' ' VAL . 56.0 t -52.96 -52.43 28.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -51.33 -31.07 20.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.275 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 30.6 mt -42.91 -44.71 4.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.93 -59.81 4.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.995 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.653 ' HB3' HD13 ' A' ' 31' ' ' LEU . 20.9 m-85 . . . . . 0 N--CA 1.453 -0.292 0 CA-C-O 120.477 0.179 . . . . 0.0 110.988 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -87.44 -72.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 83.8 t -40.89 -51.89 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.601 ' HB3' HD21 ' A' ' 31' ' ' LEU . 0.2 OUTLIER -57.07 -47.58 80.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.54 HD12 ' O ' ' A' ' 9' ' ' PHE . 17.8 mt -62.52 -30.91 71.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -73.59 -54.32 8.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -56.08 -42.7 77.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.299 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.488 HD21 HG13 ' A' ' 38' ' ' VAL . 98.1 mt -64.2 -52.99 56.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 18.6 ttt180 -38.89 -44.02 1.01 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.65 -51.18 68.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 110.005 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.694 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -49.53 -25.48 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.646 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 111.04 17.26 9.05 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.0 111.014 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 40.8 m-85 -88.53 72.57 8.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 111.013 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.646 HD22 ' O ' ' A' ' 20' ' ' GLY . 0.2 OUTLIER -83.19 52.35 2.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 10.2 t-20 -134.45 62.6 1.64 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.137 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.94 -61.09 0.78 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -41.44 -63.07 0.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.282 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -55.96 -57.5 11.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -43.24 -56.2 3.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.872 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -47.58 -67.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.744 ' HA ' HD12 ' A' ' 32' ' ' ILE . 2.9 mm-40 -44.24 -58.33 2.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.4 -47.25 56.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.653 HD13 ' HB3' ' A' ' 9' ' ' PHE . 10.2 mt -60.04 -52.75 64.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.872 HD11 HD23 ' A' ' 28' ' ' LEU . 15.0 mt -47.83 -41.93 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.03 -43.19 93.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' GLY . 67.9 p -90.15 38.1 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.414 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.58 31.31 0.12 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.541 1.151 . . . . 0.0 110.979 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 78.71 66.31 1.73 Allowed Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.669 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 27.6 t0 -129.49 148.04 51.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 0.733 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.5 ' O ' HG23 ' A' ' 42' ' ' VAL . 47.8 t -90.99 -53.52 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -51.58 -67.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -49.42 -45.62 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.669 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -54.51 -59.11 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.694 HG21 ' CE ' ' A' ' 19' ' ' MET . 42.7 t -43.39 -55.49 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -47.22 -34.59 6.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.105 . . . . 0.0 110.322 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 6.5 mptt -84.72 -63.23 1.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.2 mt -41.6 -33.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 57.2 mtp180 -66.28 -52.15 50.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.992 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.693 ' O ' HD12 ' A' ' 13' ' ' LEU . 36.7 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.493 0.187 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.6 tt0 -86.54 -73.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.311 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.8 t -40.14 -50.57 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.603 ' HB3' HD21 ' A' ' 31' ' ' LEU . 5.7 mp0 -58.63 -45.2 89.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.693 HD12 ' O ' ' A' ' 9' ' ' PHE . 20.7 mt -65.79 -27.88 68.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.36 -55.07 6.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 -56.32 -39.35 72.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 71.2 mt -67.18 -46.09 74.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.4 ttt85 -47.34 -48.19 25.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -58.15 -48.36 80.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 110.015 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.25 5.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.471 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 105.42 25.55 6.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.546 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 27.8 m-85 -94.13 71.97 3.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 0.0 111.016 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.638 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -83.81 51.44 2.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.319 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.418 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.2 OUTLIER -135.68 57.34 1.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.489 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.17 -62.66 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.286 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -38.89 -52.65 1.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.294 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.418 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -68.99 -55.83 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -43.22 -47.47 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 1.096 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.84 -68.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.591 ' HA ' HD12 ' A' ' 32' ' ' ILE . 24.5 mm-40 -38.96 -55.34 1.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.347 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.18 -53.3 52.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.658 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.0 mt -57.65 -37.5 73.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 1.096 HD11 HD23 ' A' ' 28' ' ' LEU . 26.2 mt -64.45 -48.74 83.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.59 -56.97 14.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.4 p -59.23 -48.92 79.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.366 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.76 31.72 2.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.433 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 91.53 46.48 3.74 Favored Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.67 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 2.5 t70 -122.9 137.0 55.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 0.0 109.263 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.63 ' O ' HG23 ' A' ' 42' ' ' VAL . 52.1 t -88.28 -60.71 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t0 -43.94 -55.73 4.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.247 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.538 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -60.7 -52.09 66.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.67 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -48.38 -44.41 34.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.63 HG23 ' O ' ' A' ' 38' ' ' VAL . 74.6 t -56.6 -51.82 61.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -48.05 -39.8 21.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.75 -59.49 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.546 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.4 mt -40.51 -44.67 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . 0.413 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 10.5 mtp-105 -61.04 -54.86 39.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.264 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 8.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.886 ' HB3' HD13 ' A' ' 31' ' ' LEU . 44.6 m-85 . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.518 0.199 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -87.79 -74.05 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 73.2 t -40.41 -39.66 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.586 ' HB3' HD21 ' A' ' 31' ' ' LEU . 8.4 mp0 -69.49 -50.34 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.651 HD13 ' HD2' ' A' ' 24' ' ' ARG . 15.7 mt -57.51 -34.69 69.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -72.29 -53.45 12.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -60.9 -39.32 88.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.0 110.347 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.701 HD21 HG13 ' A' ' 38' ' ' VAL . 83.2 mt -65.18 -46.39 81.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.5 ttt180 -47.0 -44.41 20.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.98 -41.27 99.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 5.7 mtt -62.28 -13.08 24.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.976 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 99.33 21.97 13.9 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.507 1.129 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.531 ' C ' HD13 ' A' ' 22' ' ' LEU . 22.2 m-85 -96.11 77.62 3.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 0.742 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.782 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.27 46.7 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.607 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.5 OUTLIER -135.9 88.53 2.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.651 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -61.2 -53.85 51.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -45.18 -46.01 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 110.247 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.607 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -76.0 -56.21 4.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -44.85 -39.78 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.989 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -64.41 -70.18 0.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.608 ' HA ' HD12 ' A' ' 32' ' ' ILE . 8.5 mm-40 -39.23 -51.48 1.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.67 -52.41 65.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.886 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.7 mt -57.96 -33.75 69.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.989 HD11 HD23 ' A' ' 28' ' ' LEU . 31.7 mt -70.46 -56.49 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.86 -50.63 10.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 39.2 p -70.64 -49.46 47.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.51 31.86 2.47 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 90.47 59.71 1.43 Allowed Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 50.2 t0 -142.39 104.02 4.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 0.773 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.701 HG13 HD21 ' A' ' 16' ' ' LEU . 98.8 t -60.79 -42.63 93.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -52.63 -65.78 0.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -55.6 -50.58 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -48.26 -53.22 17.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.524 HG23 ' O ' ' A' ' 38' ' ' VAL . 13.2 t -49.43 -52.0 12.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.368 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -52.0 -27.76 14.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.4 mttm -88.93 -58.38 2.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.438 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 24.8 mt -45.08 -37.95 4.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.2 mtp180 -61.18 -53.99 49.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 110.263 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.516 ' O ' HD12 ' A' ' 13' ' ' LEU . 25.5 m-85 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.514 0.197 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -76.86 -71.05 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 38.9 t -40.48 -54.23 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.704 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.5 mt-30 -55.61 -46.42 77.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.902 HD11 HD12 ' A' ' 28' ' ' LEU . 25.6 mt -64.78 -23.2 67.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.085 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -79.93 -58.13 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -54.14 -36.36 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.551 HD21 HG13 ' A' ' 38' ' ' VAL . 77.8 mt -65.01 -51.96 58.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . 0.633 ' HG3' HD12 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -41.91 -42.39 2.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.249 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.91 -45.27 90.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.019 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.786 ' HE1' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -57.85 -15.74 9.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 111.019 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.31 19.6 8.33 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.537 1.148 . . . . 0.0 110.978 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.6 ' C ' HD13 ' A' ' 22' ' ' LEU . 43.6 m-85 -98.58 81.38 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.813 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.71 32.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -179.951 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.734 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 1.0 OUTLIER -119.76 78.12 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.75 -59.46 3.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -44.53 -63.59 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.246 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.734 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -54.42 -55.82 24.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.411 ' HB3' HD23 ' A' ' 13' ' ' LEU . 77.0 m-20 -45.74 -55.93 5.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 1.064 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -49.28 -65.63 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.627 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.0 mm-40 -39.01 -53.06 1.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.267 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.633 ' O ' HG23 ' A' ' 34' ' ' THR . . . -57.32 -50.99 71.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.672 HD21 ' HB3' ' A' ' 12' ' ' GLN . 6.0 mt -58.78 -32.53 69.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 1.064 HD11 HD23 ' A' ' 28' ' ' LEU . 31.0 mt -71.06 -43.66 75.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.84 -51.43 69.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 30' ' ' ALA . 64.2 p -64.29 -50.08 69.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.399 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 116.11 36.6 1.11 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.504 1.127 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.436 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 87.74 39.16 7.21 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.519 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 35.8 t0 -121.0 138.18 54.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.704 HG23 ' HG2' ' A' ' 12' ' ' GLN . 75.0 t -87.21 -63.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -41.32 -49.36 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.519 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.8 -53.53 52.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.467 ' N ' HG21 ' A' ' 34' ' ' THR . . . -46.44 -52.53 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.786 HG21 ' HE1' ' A' ' 19' ' ' MET . 40.0 t -46.79 -54.79 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -48.21 -35.9 12.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 110.324 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.7 mptt -81.56 -62.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.476 HD13 ' CD1' ' A' ' 21' ' ' PHE . 21.2 mt -41.31 -43.59 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.8 mtt180 -59.82 -54.04 50.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 110.273 -179.993 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.564 ' O ' HD12 ' A' ' 13' ' ' LEU . 43.4 m-85 . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.518 0.199 . . . . 0.0 110.968 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.412 ' HG3' ' N ' ' A' ' 11' ' ' VAL . 16.8 tp60 -83.86 -69.57 0.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.412 ' N ' ' HG3' ' A' ' 10' ' ' GLN . 43.9 t -44.32 -61.66 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.612 ' HB3' HD21 ' A' ' 31' ' ' LEU . 4.4 mt-30 -46.6 -41.21 14.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.564 HD12 ' O ' ' A' ' 9' ' ' PHE . 13.7 mt -67.16 -42.75 83.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -45.21 -70.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.4 mt-30 -45.48 -59.34 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 69.4 mt -45.48 -53.33 9.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -46.73 -51.16 16.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 47.0 t -57.26 -49.95 74.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.032 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mmm -51.91 -21.8 3.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 111.023 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.517 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 106.2 22.28 7.97 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -89.91 73.15 7.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 0.749 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.633 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -82.93 52.56 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.28 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -133.7 52.16 2.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -38.62 -60.49 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -40.15 -53.85 2.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.36 -56.78 7.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.2 m-20 -42.23 -47.28 4.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.729 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -54.33 -69.98 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.779 ' HA ' HD12 ' A' ' 32' ' ' ILE . 7.8 mm-40 -41.23 -59.44 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -49.44 -54.49 17.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.612 HD21 ' HB3' ' A' ' 12' ' ' GLN . 5.9 mt -51.41 -46.9 63.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.779 HD12 ' HA ' ' A' ' 29' ' ' GLN . 11.9 mt -58.16 -43.59 85.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.91 -28.15 69.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 21.0 p -102.65 25.5 9.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 110.413 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 41.48 40.23 2.7 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.486 1.116 . . . . 0.0 111.018 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 71.66 76.26 0.6 Allowed Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.792 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 7.2 t0 -144.86 116.99 8.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.612 ' O ' HG23 ' A' ' 42' ' ' VAL . 52.7 t -67.54 -64.77 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.265 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 38' ' ' VAL . 3.7 t70 -40.46 -48.53 2.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.792 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -67.99 -60.95 2.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -40.98 -46.99 2.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.612 HG23 ' O ' ' A' ' 38' ' ' VAL . 94.6 t -55.13 -51.73 51.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -51.62 -32.23 28.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 110.34 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 45' ' ' LEU . 13.8 mttm -83.82 -62.55 1.54 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 44' ' ' LYS . 39.1 mt -40.43 -40.63 1.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 -58.62 -56.5 21.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 110.282 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 179.973 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.675 ' HB3' HD13 ' A' ' 31' ' ' LEU . 42.4 m-85 . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.524 0.202 . . . . 0.0 110.968 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.1 tt0 -85.27 -73.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.269 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.7 t -40.26 -50.02 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.735 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.0 mt-30 -58.33 -48.1 81.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.473 HD13 ' HD2' ' A' ' 24' ' ' ARG . 15.3 mt -60.86 -35.77 77.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -68.59 -55.26 12.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -56.46 -42.96 79.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.271 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.476 HD21 HG13 ' A' ' 38' ' ' VAL . 41.5 mt -63.42 -53.17 56.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 11.4 ttt85 -42.97 -42.26 3.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.7 -40.46 96.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -65.52 -14.57 61.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 111.0 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 100.36 29.04 6.87 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.5 1.125 . . . . 0.0 110.978 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.493 ' C ' HD13 ' A' ' 22' ' ' LEU . 20.2 m-85 -100.04 75.35 1.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 0.782 . . . . 0.0 110.952 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.787 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -87.24 49.94 1.91 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.421 ' CG ' ' HB3' ' A' ' 26' ' ' ALA . 18.3 t-20 -131.14 59.6 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.473 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.66 -55.54 1.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -46.37 -53.52 10.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.421 ' HB3' ' CG ' ' A' ' 23' ' ' ASN . . . -67.28 -56.95 7.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 62.2 m-20 -43.91 -47.84 8.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.825 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -56.2 -71.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.538 ' HA ' HD12 ' A' ' 32' ' ' ILE . 35.3 mm-40 -41.87 -54.93 3.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.61 -46.25 70.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.148 . . . . 0.0 109.263 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.675 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.8 mt -64.44 -36.1 83.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.825 HD11 HD23 ' A' ' 28' ' ' LEU . 37.1 mt -68.33 -49.58 65.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.19 -59.22 4.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 69.8 p -61.72 -47.96 82.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.448 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 113.02 28.21 3.45 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 94.24 58.05 1.25 Allowed Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.811 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 6.4 t0 -134.77 103.94 5.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.765 ' O ' HG23 ' A' ' 42' ' ' VAL . 53.6 t -63.17 -56.35 17.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -47.71 -55.28 9.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.811 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.07 -53.35 56.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -47.19 -50.08 21.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.765 HG23 ' O ' ' A' ' 38' ' ' VAL . 71.6 t -49.83 -54.42 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -48.15 -34.9 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.31 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.5 mptt -82.61 -62.82 1.51 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 25.1 mt -40.73 -41.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.9 mtt-85 -58.2 -54.19 49.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 13.1 mt-30 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 179.995 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.893 ' HB3' HD13 ' A' ' 31' ' ' LEU . 43.0 m-85 . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.539 0.209 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -83.12 -71.9 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.299 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.5 t -41.12 -49.87 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.65 ' HG2' HG23 ' A' ' 38' ' ' VAL . 2.2 mt-30 -58.87 -49.25 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.483 HD13 ' HD2' ' A' ' 24' ' ' ARG . 17.6 mt -59.5 -31.66 69.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -72.91 -56.79 4.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -57.97 -38.32 75.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.431 HD22 ' CD2' ' A' ' 21' ' ' PHE . 80.4 mt -66.4 -51.43 57.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 42.8 ttt180 -40.52 -43.13 1.79 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.333 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.38 -46.04 81.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.57 1.169 . . . . 0.0 110.007 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.415 ' N ' ' O ' ' A' ' 16' ' ' LEU . 6.9 mtt -53.38 -20.65 4.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 111.055 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.571 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 107.86 15.19 15.37 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.528 1.142 . . . . 0.0 110.986 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.51 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 32.5 m-85 -89.79 76.61 7.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.593 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -89.03 51.13 2.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.439 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 4.2 t-20 -137.38 69.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.483 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.75 -59.18 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.296 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -43.07 -67.3 0.29 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.439 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -52.15 -53.81 38.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 54.9 m-20 -46.17 -52.79 11.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 1.023 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.99 -68.57 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.691 ' HA ' HD12 ' A' ' 32' ' ' ILE . 11.5 mm-40 -39.22 -50.48 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.38 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.34 -54.44 47.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.893 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -55.59 -42.13 74.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 1.023 HD11 HD23 ' A' ' 28' ' ' LEU . 27.7 mt -58.17 -57.29 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.46 -62.99 0.98 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.432 HG21 ' N ' ' A' ' 41' ' ' ALA . 54.8 p -56.56 -48.13 77.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.342 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.41 26.29 3.76 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.415 1.072 . . . . 0.0 111.039 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.9 63.18 1.1 Allowed Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.58 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 10.2 t0 -145.73 113.13 6.24 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 0.78 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.773 ' O ' HG23 ' A' ' 42' ' ' VAL . 42.3 t -61.36 -52.97 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -47.86 -56.82 6.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.58 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.39 -53.67 51.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.432 ' N ' HG21 ' A' ' 34' ' ' THR . . . -46.26 -47.72 18.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.25 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 38' ' ' VAL . 57.5 t -52.07 -51.68 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.2 -34.92 24.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.334 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.16 -61.61 1.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.51 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.1 mt -41.18 -41.17 1.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -62.72 -56.64 15.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.5 mm-40 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 -179.998 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.747 ' HB3' HD13 ' A' ' 31' ' ' LEU . 35.4 m-85 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.467 0.175 . . . . 0.0 110.986 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -81.61 -73.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 59.6 t -40.81 -54.57 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.719 ' HG2' HG23 ' A' ' 38' ' ' VAL . 3.2 mt-30 -53.99 -43.07 69.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.098 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.667 HD12 ' O ' ' A' ' 9' ' ' PHE . 19.1 mt -67.63 -29.81 69.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -71.64 -52.97 15.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 -59.01 -42.54 90.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.405 HD22 ' CD2' ' A' ' 21' ' ' PHE . 65.7 mt -63.0 -51.57 66.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -38.9 -49.37 1.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.57 -55.56 33.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.964 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.69 -25.76 0.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.412 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 110.92 26.48 4.68 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.516 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 39.9 m-85 -95.48 73.25 3.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 0.78 . . . . 0.0 111.049 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.608 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -86.33 49.71 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.475 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.2 OUTLIER -135.29 62.19 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.407 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.58 -62.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.275 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -40.03 -58.86 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.293 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.475 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -61.04 -56.67 18.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.9 m-20 -43.21 -52.89 5.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 1.028 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -50.94 -67.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.632 ' HA ' HD12 ' A' ' 32' ' ' ILE . 47.8 mm-40 -40.11 -56.73 1.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.53 -53.8 33.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.747 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.9 mt -56.32 -46.43 79.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 1.028 HD11 HD23 ' A' ' 28' ' ' LEU . 46.0 mt -53.08 -46.58 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.8 -61.92 2.0 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 75.9 p -55.17 -47.06 75.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.398 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.45 28.39 3.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 93.7 47.17 3.01 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.052 -0.819 . . . . 0.0 111.052 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.624 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 7.8 t0 -125.64 141.62 51.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.719 HG23 ' HG2' ' A' ' 12' ' ' GLN . 41.1 t -90.89 -57.95 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -43.65 -54.2 5.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.42 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -63.68 -53.6 48.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.624 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -45.52 -49.9 13.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 35.0 t -51.04 -54.1 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -48.91 -33.27 10.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -83.46 -60.73 2.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.516 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 25.0 mt -44.89 -41.88 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.266 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 40.8 mtp85 -60.77 -54.08 49.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.326 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 179.994 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.821 ' HB3' HD13 ' A' ' 31' ' ' LEU . 24.2 m-85 . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.521 0.201 . . . . 0.0 111.049 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.8 tt0 -77.08 -73.44 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 63.9 t -40.52 -52.9 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.653 ' CG ' HG23 ' A' ' 38' ' ' VAL . 13.9 mp0 -55.29 -46.28 76.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.415 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 16.9 mt -62.86 -33.37 75.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -71.01 -55.96 7.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -53.6 -38.26 63.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.418 HD22 ' CD2' ' A' ' 21' ' ' PHE . 75.4 mt -70.76 -50.76 32.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.12 -49.12 1.78 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.4 t -58.24 -54.14 50.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.018 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.461 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -47.32 -23.52 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.456 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 109.06 25.16 5.71 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.418 ' CD2' HD22 ' A' ' 16' ' ' LEU . 37.1 m-85 -93.12 72.62 4.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.58 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.04 50.19 1.89 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.431 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 9.5 t-20 -135.07 62.12 1.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.2 OUTLIER -38.74 -59.47 0.94 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -42.69 -60.1 1.69 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.442 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.431 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -59.82 -58.29 9.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 70.0 m-20 -42.22 -50.71 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.246 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 1.027 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.87 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.691 ' HA ' HD12 ' A' ' 32' ' ' ILE . 22.7 mm-40 -39.98 -56.74 1.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.0 -47.98 61.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.821 HD13 ' HB3' ' A' ' 9' ' ' PHE . 10.1 mt -60.77 -53.07 61.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 1.027 HD11 HD23 ' A' ' 28' ' ' LEU . 13.5 mt -47.73 -40.23 7.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.42 -41.71 88.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 36' ' ' GLY . 81.8 p -92.37 38.43 1.01 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.387 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 37.87 30.69 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 79.99 64.9 1.81 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.643 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 16.7 t0 -124.12 145.85 49.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 0.765 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.653 HG23 ' CG ' ' A' ' 12' ' ' GLN . 21.8 t -90.08 -65.96 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -45.06 -56.84 4.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.603 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -55.26 -54.07 48.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.643 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -46.65 -58.42 3.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.258 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.461 HG21 ' CE ' ' A' ' 19' ' ' MET . 55.4 t -42.42 -54.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -47.09 -38.13 10.84 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.319 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 41' ' ' ALA . 3.6 mptt -81.95 -60.63 2.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.403 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 30.6 mt -40.55 -35.47 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.7 mtt180 -70.69 -53.62 14.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 15.4 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.949 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.789 ' HB3' HD13 ' A' ' 31' ' ' LEU . 38.6 m-85 . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.474 0.178 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -75.36 -72.53 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -40.5 -54.27 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.791 ' HG2' HG23 ' A' ' 38' ' ' VAL . 2.8 mt-30 -54.28 -44.4 71.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 110.274 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.753 HD22 ' HG3' ' A' ' 24' ' ' ARG . 18.3 mt -67.02 -32.35 73.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -72.95 -53.59 10.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.3 mt-30 -58.53 -47.76 83.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.631 HD21 HG13 ' A' ' 38' ' ' VAL . 17.8 mt -56.83 -52.6 64.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.1 ttt85 -40.14 -46.75 2.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 110.346 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.83 -49.91 75.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -20.2 3.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 111.027 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.587 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 106.46 23.88 7.03 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.497 1.123 . . . . 0.0 110.975 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.433 ' CE2' HG22 ' A' ' 42' ' ' VAL . 29.2 m-85 -90.92 71.96 6.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.771 . . . . 0.0 111.006 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.623 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -83.96 52.71 2.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.458 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.2 OUTLIER -139.46 56.74 1.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.753 ' HG3' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.66 -62.93 0.55 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -39.57 -50.83 2.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . 0.458 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -69.05 -54.21 16.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.402 ' HB2' HD21 ' A' ' 13' ' ' LEU . 61.2 m-20 -45.65 -50.77 13.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.842 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -52.25 -70.1 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.606 ' HA ' HD12 ' A' ' 32' ' ' ILE . 94.4 mm-40 -41.84 -54.59 3.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.3 -52.1 60.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.789 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.5 mt -57.42 -41.59 80.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.842 HD11 HD23 ' A' ' 28' ' ' LEU . 27.9 mt -60.92 -50.32 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.25 -60.23 3.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.576 1.173 . . . . 0.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.7 p -58.88 -46.07 88.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.396 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.41 33.69 2.07 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 86.68 57.33 2.08 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.462 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 50.5 t0 -139.06 116.86 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 0.785 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.791 HG23 ' HG2' ' A' ' 12' ' ' GLN . 55.1 t -68.6 -56.83 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -43.07 -55.35 3.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.462 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -64.9 -55.79 17.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.438 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -42.99 -49.51 6.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.433 HG22 ' CE2' ' A' ' 21' ' ' PHE . 21.5 t -51.66 -53.65 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.74 -35.74 23.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -79.86 -59.68 2.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.4 mt -41.02 -48.69 3.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.286 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -54.52 -55.34 30.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.312 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 20.8 mm-40 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.999 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.41 ' HB3' HD13 ' A' ' 31' ' ' LEU . 35.9 m-85 . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.487 0.184 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -74.15 -69.64 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 46.5 t -41.88 -60.69 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.553 ' CG ' HG23 ' A' ' 38' ' ' VAL . 11.2 mp0 -48.05 -46.74 33.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.804 HD22 ' HG3' ' A' ' 24' ' ' ARG . 17.0 mt -63.09 -33.09 74.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.65 -56.55 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.46 -45.95 73.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.411 ' O ' ' N ' ' A' ' 19' ' ' MET . 87.4 mt -60.05 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 35.0 ttt180 -40.47 -43.78 1.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 30.5 t -62.03 -47.39 84.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.007 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . 0.411 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -55.94 -17.59 7.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.988 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.22 20.28 8.4 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.492 1.12 . . . . 0.0 110.958 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.518 ' C ' HD13 ' A' ' 22' ' ' LEU . 37.8 m-85 -94.87 77.49 3.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.791 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.33 47.1 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -129.57 57.37 1.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.804 ' HG3' HD22 ' A' ' 13' ' ' LEU . 1.5 ttt180 -38.86 -61.02 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -39.52 -62.35 0.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.316 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.45 -54.42 45.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -42.49 -51.66 4.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 1.03 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -51.53 -71.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.663 ' HA ' HD12 ' A' ' 32' ' ' ILE . 37.2 mm-40 -39.38 -56.1 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.331 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.425 ' O ' HG23 ' A' ' 34' ' ' THR . . . -52.06 -50.29 61.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.547 HD23 ' O ' ' A' ' 37' ' ' ASP . 7.6 mt -59.65 -51.09 71.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 1.03 HD11 HD23 ' A' ' 28' ' ' LEU . 17.2 mt -49.01 -40.45 12.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.63 -42.72 86.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' GLY . 66.4 p -89.93 38.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.38 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.65 29.69 0.08 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.556 1.16 . . . . 0.0 111.005 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.443 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 82.14 62.29 1.92 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.671 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 14.7 t0 -121.41 139.44 53.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 0.747 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . 0.553 HG23 ' CG ' ' A' ' 12' ' ' GLN . 53.6 t -84.39 -57.91 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -51.25 -60.2 3.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.666 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -52.34 -49.23 64.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.671 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -50.51 -56.96 9.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . 0.402 HG21 ' CE ' ' A' ' 19' ' ' MET . 42.1 t -43.85 -54.41 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.49 -33.76 15.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.289 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 20.0 mttm -83.91 -61.25 1.87 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 33.7 mt -41.05 -41.94 1.82 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . 0.42 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 9.9 mtp-105 -57.98 -54.56 45.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.1 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.318 179.994 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.694 ' O ' HD12 ' A' ' 13' ' ' LEU . 17.8 m-85 . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.553 0.216 . . . . 0.0 111.017 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.2 tt0 -81.06 -72.39 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.1 t -41.62 -49.31 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 11.9 mp0 -59.92 -40.85 90.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 110.269 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.934 HD11 HD12 ' A' ' 28' ' ' LEU . 21.9 mt -71.46 -24.82 62.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 109.232 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.6 tt0 -70.58 -54.0 13.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -56.69 -49.36 75.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.272 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 50.2 mt -49.67 -56.1 11.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.99 -51.1 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.51 -51.63 67.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -51.83 -23.27 4.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.96 5.33 13.68 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.469 1.106 . . . . 0.0 110.99 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.573 ' CD1' HD13 ' A' ' 45' ' ' LEU . 38.4 m-85 -86.23 70.61 10.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 111.035 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.65 ' N ' HD12 ' A' ' 22' ' ' LEU . 2.4 mp -82.58 52.47 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 17.6 t-20 -133.18 64.79 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.72 -60.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -67.46 0.27 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -53.61 -55.38 26.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ASN . . . . . 0.555 ' HB3' HD23 ' A' ' 13' ' ' LEU . 98.1 m-20 -44.27 -47.55 9.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 1.092 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -59.09 -67.86 0.33 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' GLN . . . . . 0.625 ' HA ' HD12 ' A' ' 32' ' ' ILE . 35.4 mm-40 -39.45 -50.94 2.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.079 . . . . 0.0 110.255 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.39 -49.87 75.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.411 HD13 ' HB3' ' A' ' 9' ' ' PHE . 9.9 mt -59.95 -36.73 77.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 1.092 HD11 HD23 ' A' ' 28' ' ' LEU . 21.5 mt -66.39 -50.14 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -51.73 -58.45 6.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.3 p -61.23 -49.1 78.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.406 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.03 33.86 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.464 1.102 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 88.2 61.31 1.49 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' ASP . . . . . 0.49 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 10.0 t0 -146.41 105.49 3.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.9 t -59.69 -56.11 19.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.138 . . . . 0.0 109.291 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -42.34 -54.1 3.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.49 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -64.75 -54.41 31.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -44.52 -47.59 10.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 31.9 t -50.74 -51.62 19.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -52.81 -34.57 54.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.2 mptt -79.86 -57.25 3.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.573 HD13 ' CD1' ' A' ' 21' ' ' PHE . 22.8 mt -41.45 -51.02 3.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 7.0 mtp180 -52.4 -56.78 12.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.1 mm-40 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.318 179.981 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.5 t -126.47 96.3 4.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 0.784 . . . . 0.0 110.052 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.7 m 57.54 96.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.012 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.63 144.29 3.88 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.484 1.115 . . . . 0.0 111.013 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 11.6 p -48.47 163.31 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 0.749 . . . . 0.0 109.96 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.9 t -110.66 98.19 7.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.005 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -71.49 168.21 51.32 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -76.36 -76.62 0.16 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.484 0.755 . . . . 0.0 109.587 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.748 ' HB3' HD13 ' A' ' 31' ' ' LEU . 57.9 m-85 -106.57 63.66 0.65 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.098 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 2.8 tt0 -81.41 -74.41 0.33 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.409 ' N ' ' CG ' ' A' ' 10' ' ' GLN . 85.9 t -41.48 -54.26 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.715 ' HB3' HG22 ' A' ' 38' ' ' VAL . 5.8 mp0 -52.75 -42.1 64.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 110.328 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.505 HD21 ' HB2' ' A' ' 27' ' ' ASN . 12.9 mt -67.23 -44.93 78.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -40.35 -65.27 0.42 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.305 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -48.15 -58.89 3.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 110.323 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 37.3 mt -45.02 -52.73 8.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.252 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -46.56 -45.99 19.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -46.18 88.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.2 mmm -55.61 -20.34 13.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.682 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 107.79 18.32 10.18 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.448 1.093 . . . . 0.0 110.998 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 15.0 m-85 -87.48 71.64 9.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.526 0.78 . . . . 0.0 111.01 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.682 HD22 ' O ' ' A' ' 20' ' ' GLY . 0.2 OUTLIER -83.22 52.22 2.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.258 -179.936 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -141.37 51.22 1.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.102 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.9 -46.86 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -47.64 -51.59 20.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.03 -51.39 25.61 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.122 . . . . 0.0 109.339 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.505 ' HB2' HD21 ' A' ' 13' ' ' LEU . 57.9 m-20 -47.2 -49.06 23.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.825 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -51.94 -69.84 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.858 ' HA ' HD12 ' A' ' 32' ' ' ILE . 45.3 mm-40 -39.05 -52.89 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.115 . . . . 0.0 110.298 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.09 -51.5 69.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.748 HD13 ' HB3' ' A' ' 9' ' ' PHE . 12.8 mt -54.67 -39.13 67.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.858 HD12 ' HA ' ' A' ' 29' ' ' GLN . 21.7 mt -63.31 -47.98 89.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -53.78 -58.01 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 60.7 p -62.09 -46.35 89.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.49 26.85 3.53 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.488 1.117 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.403 ' HA2' ' CE1' ' A' ' 9' ' ' PHE . . . 112.49 -29.51 8.21 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -48.82 129.4 16.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 0.76 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.715 HG22 ' HB3' ' A' ' 12' ' ' GLN . 91.0 t -90.35 -58.16 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 17.2 t0 -41.97 -53.16 3.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -56.92 -56.42 21.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.28 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' LYS . . . -44.31 -54.59 5.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 63.3 t -45.47 -54.11 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 109.251 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -52.12 -30.85 28.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.349 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 41' ' ' ALA . 0.6 OUTLIER -83.19 -57.67 3.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.5 mt -44.13 -49.74 8.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 51.7 mtp180 -53.49 -54.89 30.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.273 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.7 mt-30 -57.21 -58.72 6.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 110.257 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -43.23 -58.54 2.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.046 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 8.0 t -53.01 103.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.001 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -61.22 -173.7 1.22 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 91.59 1.01 Allowed 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.538 1.81 . . . . 0.0 110.964 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 66.23 80.98 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.953 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -165.07 141.63 5.72 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.023 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.995 -179.994 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.2 158.73 39.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 0.784 . . . . 0.0 110.021 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -134.4 138.56 44.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 110.006 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 58.56 -160.39 14.15 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.513 1.133 . . . . 0.0 111.033 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -174.72 153.82 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 0.738 . . . . 0.0 110.039 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -135.23 -59.34 0.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 0.0 110.041 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 170.36 75.88 0.04 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.533 1.146 . . . . 0.0 110.986 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 32.8 m-70 -103.58 -168.73 1.54 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 0.775 . . . . 0.0 109.625 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.776 ' HB3' HD13 ' A' ' 31' ' ' LEU . 30.6 m-85 45.73 70.75 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.959 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 -93.39 -70.57 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.29 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -43.51 -42.31 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.68 ' HG2' HG23 ' A' ' 38' ' ' VAL . 9.6 mp0 -67.6 -47.81 68.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.681 HD12 ' O ' ' A' ' 9' ' ' PHE . 21.1 mt -61.84 -27.83 69.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -79.88 -56.68 4.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -55.33 -38.5 68.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 110.261 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.534 HD21 HG13 ' A' ' 38' ' ' VAL . 66.9 mt -66.66 -49.29 66.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.495 ' NH1' ' NH2' ' A' ' 24' ' ' ARG . 0.2 OUTLIER -43.5 -46.9 7.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.307 179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.68 -51.24 70.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.019 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -50.52 -23.63 2.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.502 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 112.06 21.14 6.42 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.534 1.146 . . . . 0.0 110.962 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 39.1 m-85 -90.97 75.25 6.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 0.788 . . . . 0.0 111.033 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.634 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -86.87 48.3 1.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -140.32 60.67 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.495 ' NH2' ' NH1' ' A' ' 17' ' ' ARG . 9.5 mtt180 -42.89 -58.17 2.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.96 -51.27 1.79 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.7 -50.49 43.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 63.6 m-20 -47.82 -50.57 25.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.959 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -51.87 -68.96 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.665 ' HA ' HD12 ' A' ' 32' ' ' ILE . 24.0 mm-40 -40.98 -53.32 2.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 110.331 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.453 ' O ' HG23 ' A' ' 34' ' ' THR . . . -55.85 -53.86 51.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.776 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.4 mt -55.23 -43.39 74.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.959 HD11 HD23 ' A' ' 28' ' ' LEU . 27.8 mt -56.7 -48.55 80.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -56.29 -59.79 4.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.303 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.453 HG23 ' O ' ' A' ' 30' ' ' ALA . 76.6 p -54.68 -43.79 72.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.352 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.59 31.74 2.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.444 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 88.85 46.56 4.48 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.974 -0.85 . . . . 0.0 110.974 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.511 ' O ' HD23 ' A' ' 31' ' ' LEU . 7.8 t70 -127.17 140.98 51.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 0.795 . . . . 0.0 109.275 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.68 HG23 ' HG2' ' A' ' 12' ' ' GLN . 45.7 t -88.59 -61.25 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.326 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -41.6 -52.77 3.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.484 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -61.54 -51.41 68.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.099 . . . . 0.0 109.262 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.433 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -51.47 -57.31 9.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.932 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 71.8 t -45.11 -52.51 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -50.5 -35.25 28.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.324 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 7.0 mptt -82.54 -60.99 2.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 23.5 mt -41.19 -42.49 2.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -63.18 -57.02 11.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.298 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -47.42 -55.68 8.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 110.356 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -48.79 -59.71 3.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 0.0 110.046 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.06 98.86 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.971 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -111.04 97.93 1.0 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.534 1.146 . . . . 0.0 110.995 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 104.0 1.83 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.513 1.796 . . . . 0.0 110.999 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 14.1 t -65.37 146.91 54.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.039 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 27.1 m 46.92 82.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 109.998 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.963 0 O-C-N 124.463 1.102 . . . . 0.0 111.021 179.999 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -87.55 -68.21 0.77 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 110.041 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 14.6 p -106.63 -26.16 11.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.025 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 139.95 -61.27 0.56 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.485 1.115 . . . . 0.0 110.993 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.41 136.08 4.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 0.763 . . . . 0.0 110.009 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 30.6 p -133.73 125.95 29.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 110.02 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 172.94 66.94 0.05 OUTLIER Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.448 1.093 . . . . 0.0 111.006 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 34.8 m-70 -116.42 -168.73 1.49 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 0.813 . . . . 0.0 109.609 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.67 ' HB3' HD13 ' A' ' 31' ' ' LEU . 29.8 m-85 45.04 70.29 0.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 111.013 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -93.2 -72.33 0.61 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 0.0 110.268 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 43.7 t -40.71 -43.28 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.69 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.5 mt-30 -66.55 -49.87 65.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.557 HD12 ' O ' ' A' ' 9' ' ' PHE . 19.2 mt -59.57 -29.1 67.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.253 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -79.14 -63.12 1.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 110.352 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -52.09 -45.78 64.98 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.336 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.49 ' CD2' HG13 ' A' ' 38' ' ' VAL . 39.7 mt -56.56 -48.88 76.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.62 -44.25 12.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.97 -42.16 97.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.987 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.415 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -61.12 -13.2 15.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 110.995 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 107.22 19.64 9.29 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.482 1.114 . . . . 0.0 111.044 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.587 ' C ' HD13 ' A' ' 22' ' ' LEU . 38.8 m-85 -100.3 81.23 2.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 0.786 . . . . 0.0 111.022 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.808 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.8 31.45 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.417 1.073 . . . . 0.0 109.287 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -123.31 82.42 2.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -45.98 89.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.287 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -46.28 -52.37 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.296 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -71.32 -53.49 14.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 76.8 m-20 -45.06 -45.48 10.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 109.307 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.731 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -57.5 -70.99 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.359 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.778 ' HA ' HD12 ' A' ' 32' ' ' ILE . 21.9 mm-40 -42.83 -54.77 3.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.092 . . . . 0.0 110.31 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.96 -51.04 67.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.424 1.078 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.67 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.3 mt -57.21 -42.2 80.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.778 HD12 ' HA ' ' A' ' 29' ' ' GLN . 23.6 mt -56.63 -51.75 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.267 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -47.8 -58.66 4.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 65.3 p -61.68 -43.44 98.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.151 . . . . 0.0 110.368 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 107.09 35.1 2.8 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.519 1.137 . . . . 0.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 84.51 67.35 1.43 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.731 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 24.8 t0 -148.37 115.89 6.26 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.69 HG23 ' HG2' ' A' ' 12' ' ' GLN . 53.6 t -64.66 -55.46 21.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.318 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -48.47 -58.28 4.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.731 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -59.86 -51.74 68.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 37' ' ' ASP . . . -48.43 -52.23 23.1 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.679 HG23 ' O ' ' A' ' 38' ' ' VAL . 52.9 t -48.34 -54.93 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -47.05 -37.43 9.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.263 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.36 -59.79 2.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.436 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 18.6 mt -43.9 -47.07 8.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 -56.35 -57.82 10.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 19.4 mm-40 -49.69 -55.34 14.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 24.5 m -42.85 -57.8 2.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.002 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -171.03 -57.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.935 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 110.4 -146.34 17.34 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.468 1.105 . . . . 0.0 110.986 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 161.88 38.03 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.493 1.786 . . . . 0.0 110.985 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -99.05 85.87 3.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.986 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 72.11 -59.16 0.57 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.971 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.125 . . . . 0.0 111.013 179.971 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.0 m -96.49 159.82 14.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 0.767 . . . . 0.0 109.987 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 61.5 p -99.58 117.38 33.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.987 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -92.09 -64.74 1.13 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.474 1.109 . . . . 0.0 111.054 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 45.4 p 43.06 78.66 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 0.735 . . . . 0.0 110.028 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 m -161.91 -58.81 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 109.985 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -105.47 146.85 16.13 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.476 1.11 . . . . 0.0 110.967 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . 0.404 ' HD2' HD11 ' A' ' 28' ' ' LEU . 0.2 OUTLIER -54.1 -173.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 0.0 109.597 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.754 ' HB3' HD13 ' A' ' 31' ' ' LEU . 33.6 m-85 44.49 66.02 0.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.993 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.418 ' O ' ' N ' ' A' ' 14' ' ' GLU . 4.5 tt0 -87.18 -72.68 0.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.443 1.09 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.6 t -41.06 -49.83 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.649 ' HG2' HG23 ' A' ' 38' ' ' VAL . 6.7 mp0 -59.43 -44.34 92.91 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.143 . . . . 0.0 110.282 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.832 HD22 ' HG3' ' A' ' 24' ' ' ARG . 22.5 mt -67.33 -26.01 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.3 tt0 -77.74 -56.05 4.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.278 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 57.2 mt-30 -57.24 -39.47 75.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.271 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.429 HD21 HG13 ' A' ' 38' ' ' VAL . 70.3 mt -65.83 -53.31 41.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.253 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -40.95 -43.69 2.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 110.305 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -63.03 -48.53 78.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.475 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.17 -21.76 5.56 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.163 . . . . 0.0 110.974 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.476 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 109.82 18.99 8.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 38.6 m-85 -91.13 73.96 6.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 0.74 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.643 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.33 51.71 2.25 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.4 t-20 -136.7 57.95 1.75 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.258 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.832 ' HG3' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.91 -61.16 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.321 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -39.06 -58.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 110.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.79 -56.67 17.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -42.43 -50.22 5.17 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.691 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -52.42 -70.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.729 ' HA ' HD12 ' A' ' 32' ' ' ILE . 6.3 mm-40 -41.09 -54.22 2.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.67 -50.65 65.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.754 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -56.76 -50.0 73.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.729 HD12 ' HA ' ' A' ' 29' ' ' GLN . 12.8 mt -50.74 -41.25 20.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.09 -41.67 97.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 36' ' ' GLY . 72.8 p -91.84 35.56 0.97 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 110.403 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 40.81 28.08 0.21 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.524 1.14 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 85.28 63.97 1.55 Allowed Glycine 0 CA--C 1.531 1.058 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.631 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 10.9 t0 -126.61 145.01 50.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 0.788 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.649 HG23 ' HG2' ' A' ' 12' ' ' GLN . 43.1 t -90.91 -60.87 2.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.13 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -45.03 -58.15 3.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.349 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.52 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -56.99 -48.35 78.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.631 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -52.87 -56.79 13.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.475 HG21 ' CE ' ' A' ' 19' ' ' MET . 79.4 t -45.47 -54.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.324 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -49.29 -31.91 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.335 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.404 ' N ' ' O ' ' A' ' 41' ' ' ALA . 17.1 mttm -85.92 -59.84 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 51.0 mt -44.42 -42.59 7.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 44.6 mtt180 -54.79 -54.45 42.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.307 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 -53.06 -50.02 65.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.449 1.093 . . . . 0.0 110.322 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.3 -62.92 1.39 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.984 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -160.37 146.13 15.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.032 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 144.83 158.52 7.67 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.462 1.101 . . . . 0.0 111.062 -179.917 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 75.07 3.81 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.448 1.762 . . . . 0.0 110.967 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -78.5 156.85 29.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 110.0 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 41.6 t -165.22 -58.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.025 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 O-C-N 124.491 1.12 . . . . 0.0 110.977 179.959 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.961 -0.856 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.1 m -126.53 86.97 2.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 0.767 . . . . 0.0 109.98 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 22.7 t -139.4 147.82 41.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.454 1.097 . . . . 0.0 110.014 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.68 -139.27 2.67 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -128.09 -59.64 1.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 0.764 . . . . 0.0 110.001 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 52.8 p 45.63 88.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.005 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -128.97 84.29 0.32 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.495 1.122 . . . . 0.0 111.011 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . 0.521 ' CD2' ' CD2' ' A' ' 9' ' ' PHE . 0.3 OUTLIER -89.17 -173.51 4.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 0.0 109.626 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.684 ' O ' HD12 ' A' ' 13' ' ' LEU . 38.3 m-85 43.97 65.62 0.99 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 110.985 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -87.78 -72.76 0.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 61.5 t -41.56 -46.23 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.58 ' CG ' HG23 ' A' ' 38' ' ' VAL . 6.9 mp0 -63.04 -44.8 94.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 110.296 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.684 HD12 ' O ' ' A' ' 9' ' ' PHE . 20.9 mt -66.15 -26.98 67.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -80.76 -56.93 3.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.32 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 14.8 mt-30 -56.59 -41.38 76.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.822 HD21 HG13 ' A' ' 38' ' ' VAL . 78.3 mt -63.24 -52.18 63.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.1 ttt-85 -40.64 -42.9 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.16 -45.61 91.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.98 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.487 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -58.23 -16.05 12.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.133 . . . . 0.0 111.011 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.0 26.34 6.09 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.566 1.166 . . . . 0.0 110.993 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.613 ' C ' HD13 ' A' ' 22' ' ' LEU . 39.0 m-85 -99.66 80.76 2.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 0.764 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.779 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -93.5 40.94 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.133 . . . . 0.0 109.306 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 19.2 t-20 -130.79 59.45 1.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -40.04 -54.93 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -41.38 -56.79 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.328 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.89 -52.74 47.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.31 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 65.1 m-20 -44.48 -48.89 10.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.885 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.82 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.753 ' HA ' HD12 ' A' ' 32' ' ' ILE . 89.4 mm-40 -41.17 -54.76 2.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -54.95 -44.97 74.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.577 HD13 ' HB3' ' A' ' 9' ' ' PHE . 11.6 mt -62.74 -49.39 75.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.095 . . . . 0.0 109.3 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.885 HD11 HD23 ' A' ' 28' ' ' LEU . 11.6 mt -52.0 -42.81 35.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.38 -45.34 94.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.6 p -90.22 22.18 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.549 1.156 . . . . 0.0 110.401 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 42.89 58.46 3.65 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 0.0 110.979 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 59.86 78.18 0.15 Allowed Glycine 0 CA--C 1.53 0.985 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.497 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 40.1 t0 -147.48 120.83 9.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 0.769 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.822 HG13 HD21 ' A' ' 16' ' ' LEU . 88.8 t -75.06 -60.54 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -41.44 -53.05 3.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.451 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -65.52 -61.13 2.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.497 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -40.45 -45.52 2.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 38' ' ' VAL . 96.4 t -55.67 -50.53 66.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 40' ' ' ALA . 12.2 mm-40 -50.22 -34.39 22.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 52.1 mt -41.59 -40.33 1.86 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.155 . . . . 0.0 109.256 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 20.8 mtp180 -59.75 -57.37 13.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 28.9 mt-30 -48.4 -54.85 12.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.45 -59.06 4.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 110.001 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 2.2 m -164.31 143.08 7.28 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.02 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -175.34 -83.78 0.06 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.555 1.16 . . . . 0.0 110.993 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 131.97 14.85 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.537 1.809 . . . . 0.0 110.998 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 4.2 m -101.57 -62.91 1.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.013 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.62 133.12 48.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.055 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 O-C-N 124.562 1.164 . . . . 0.0 111.017 -179.95 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.5 -57.17 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.452 0.736 . . . . 0.0 109.99 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 t -142.76 147.4 35.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.983 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -153.97 -86.1 0.05 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.501 1.126 . . . . 0.0 110.97 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 66.4 p -151.41 121.43 7.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 0.742 . . . . 0.0 110.015 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.5 p -174.42 -60.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.982 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -168.03 122.17 1.01 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.546 1.154 . . . . 0.0 110.97 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -143.93 -81.93 0.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 0.744 . . . . 0.0 109.61 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.689 ' O ' HD12 ' A' ' 13' ' ' LEU . 31.3 m-85 -100.98 66.57 1.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 111.004 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.8 tt0 -84.85 -72.7 0.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 110.335 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 39.7 t -40.61 -56.36 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 109.341 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.65 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.9 mt-30 -52.88 -41.9 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.689 HD12 ' O ' ' A' ' 9' ' ' PHE . 23.1 mt -70.89 -25.28 62.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.414 ' N ' ' O ' ' A' ' 10' ' ' GLN . 1.5 tt0 -77.04 -55.29 5.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 110.296 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 32.4 mt-30 -56.86 -43.38 81.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 19' ' ' MET . 84.9 mt -60.88 -54.16 48.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.91 -39.47 0.84 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 110.325 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -47.3 72.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.971 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.497 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.1 -21.18 4.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 111.033 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.02 27.0 5.02 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.485 ' C ' HD13 ' A' ' 22' ' ' LEU . 39.2 m-85 -99.82 76.55 1.97 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.769 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.798 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.71 50.44 2.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.412 ' O ' ' C ' ' A' ' 24' ' ' ARG . 2.0 t30 -145.48 52.67 1.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.4 OUTLIER -38.03 -48.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.278 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -38.69 -50.25 1.62 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.71 -52.02 16.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.415 ' HB2' HD21 ' A' ' 13' ' ' LEU . 61.3 m-20 -45.68 -46.34 14.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.904 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.76 -68.44 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.758 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.0 mm-40 -40.08 -51.64 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 110.246 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.437 ' O ' HG23 ' A' ' 34' ' ' THR . . . -59.43 -54.53 45.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.624 HD13 ' HB3' ' A' ' 9' ' ' PHE . 6.8 mt -52.33 -41.6 63.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.904 HD11 HD23 ' A' ' 28' ' ' LEU . 22.0 mt -58.77 -46.61 90.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -59.48 -57.57 12.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.464 1.102 . . . . 0.0 109.242 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.437 HG23 ' O ' ' A' ' 30' ' ' ALA . 68.9 p -56.48 -45.67 80.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 110.94 31.7 2.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 0.0 110.96 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.448 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 89.19 50.71 3.16 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.679 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 3.8 t70 -124.28 143.81 50.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.65 HG23 ' HG2' ' A' ' 12' ' ' GLN . 46.2 t -91.0 -59.91 2.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -50.51 -55.23 16.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.679 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -56.0 -46.05 78.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.566 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -54.9 -50.54 68.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.497 HG21 ' CE ' ' A' ' 19' ' ' MET . 51.5 t -50.91 -53.0 15.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -49.66 -32.1 12.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.332 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 12.5 mttm -84.94 -58.44 2.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 34.8 mt -45.92 -46.0 15.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.317 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 74.7 mtt-85 -57.97 -53.84 53.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 110.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 5.0 mm-40 -47.69 -58.95 3.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 110.294 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 27.7 t -40.94 -59.68 1.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.972 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -168.7 -58.83 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 109.956 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 83.62 -146.9 23.72 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.504 1.127 . . . . 0.0 110.951 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 107.13 2.41 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.03 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 13.8 t -47.65 154.85 0.43 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.053 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -154.01 152.42 30.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 0.0 110.021 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.487 1.117 . . . . 0.0 111.048 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.055 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.45 -58.71 2.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 0.774 . . . . 0.0 110.011 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 46.8 t -119.33 -57.91 1.96 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 110.029 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 118.78 145.62 7.77 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.9 t -92.21 95.99 10.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 0.759 . . . . 0.0 110.015 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.0 m 60.22 115.08 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.178 . . . . 0.0 109.991 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 157.84 100.36 0.17 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.491 1.119 . . . . 0.0 110.993 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -58.92 -79.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 0.751 . . . . 0.0 109.634 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.496 ' HB3' HD13 ' A' ' 31' ' ' LEU . 49.9 m-85 -100.13 65.37 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.96 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.0 tt0 -84.91 -72.48 0.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 110.272 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.7 t -40.88 -51.88 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.647 ' HG2' HG23 ' A' ' 38' ' ' VAL . 3.6 mt-30 -56.47 -47.31 79.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.401 HD12 ' O ' ' A' ' 9' ' ' PHE . 15.8 mt -62.25 -35.01 77.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.9 -55.98 5.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.7 mt-30 -54.67 -44.41 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.277 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.696 HD21 HG13 ' A' ' 38' ' ' VAL . 75.9 mt -61.68 -52.12 65.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' LEU . 1.3 ttt180 -39.11 -43.17 1.01 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.457 1.098 . . . . 0.0 110.356 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.51 -48.52 77.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.698 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -53.19 -20.01 3.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 111.005 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.34 24.5 6.77 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.486 1.116 . . . . 0.0 111.022 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.461 ' CD2' HD22 ' A' ' 16' ' ' LEU . 41.0 m-85 -95.98 72.75 2.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 0.787 . . . . 0.0 110.97 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.636 HD22 ' H ' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -84.12 51.14 1.99 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -141.95 57.04 1.48 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 109.307 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.0 mtm180 -39.78 -55.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 110.313 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -39.88 -49.82 2.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.336 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.82 -51.8 17.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 71.7 m-20 -45.99 -44.46 15.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.255 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.816 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -58.8 -70.62 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.753 ' HA ' HD12 ' A' ' 32' ' ' ILE . 78.1 mm-40 -40.97 -53.2 3.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.308 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.51 -51.11 70.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.496 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -56.02 -43.67 77.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.816 HD11 HD23 ' A' ' 28' ' ' LEU . 19.8 mt -56.09 -52.21 53.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.258 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -48.94 -59.17 3.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.2 p -59.45 -42.81 92.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.586 1.179 . . . . 0.0 110.384 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 108.56 31.94 3.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.519 1.137 . . . . 0.0 111.004 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.63 62.17 1.48 Allowed Glycine 0 CA--C 1.529 0.966 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.686 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 5.0 t0 -141.95 121.61 13.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 0.735 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.696 HG13 HD21 ' A' ' 16' ' ' LEU . 84.9 t -72.34 -59.04 3.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.43 -58.47 3.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.686 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -58.07 -50.52 73.18 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.585 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -49.96 -53.63 25.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.698 HG21 ' CE ' ' A' ' 19' ' ' MET . 50.9 t -46.05 -53.19 2.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -47.96 -39.39 19.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 110.285 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.77 -59.84 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.315 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.5 mt -40.82 -44.94 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 1.4 mtt-85 -60.1 -55.61 31.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -44.08 -56.36 4.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.313 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -59.41 -57.89 10.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.0 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -117.09 110.12 17.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.999 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -141.31 96.78 0.2 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.503 1.127 . . . . 0.0 111.037 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -50.96 0.12 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.464 1.771 . . . . 0.0 111.006 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 64.1 m -111.06 91.47 3.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.135 . . . . 0.0 109.982 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 8.5 t -112.86 -58.49 2.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.01 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.504 1.127 . . . . 0.0 110.996 -179.961 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 83.1 p -149.2 162.12 40.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.564 0.803 . . . . 0.0 110.001 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.8 t 53.12 83.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.028 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 44.13 83.04 0.02 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 55.32 169.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 0.783 . . . . 0.0 109.979 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 41.8 t -82.89 130.94 35.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 110.038 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.83 64.79 0.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.028 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' PHE . 68.2 m80 -133.39 91.07 2.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 0.751 . . . . 0.0 109.572 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.776 ' HB3' HD13 ' A' ' 31' ' ' LEU . 33.2 m-85 37.68 50.62 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 111.023 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.7 tt0 -79.12 -71.9 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.8 t -41.03 -45.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.294 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.581 ' CG ' HG23 ' A' ' 38' ' ' VAL . 14.6 mp0 -63.58 -48.93 75.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.305 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.467 HD11 HD12 ' A' ' 28' ' ' LEU . 19.8 mt -60.53 -27.65 67.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.04 -55.69 4.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -58.71 -46.44 87.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.449 1.093 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.541 ' CD1' HD11 ' A' ' 31' ' ' LEU . 12.7 mt -54.68 -53.21 57.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.2 ttp85 -40.49 -47.66 2.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 110.255 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.49 -46.48 89.96 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.019 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 4.2 mmm -56.21 -17.65 8.04 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.99 22.98 7.63 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.479 1.112 . . . . 0.0 111.008 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.429 ' C ' HD13 ' A' ' 22' ' ' LEU . 27.6 m-85 -94.8 74.18 3.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 0.771 . . . . 0.0 111.005 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.707 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -86.41 48.54 1.64 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.5 t30 -141.93 58.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.27 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.5 mtt180 -38.98 -51.94 1.8 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -39.54 -62.73 0.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.91 -53.87 49.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 61.9 m-20 -42.29 -46.73 4.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.789 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -56.92 -69.2 0.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.676 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.8 mm-40 -41.84 -54.67 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 110.294 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.68 -52.77 58.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.776 HD13 ' HB3' ' A' ' 9' ' ' PHE . 7.7 mt -56.37 -37.96 70.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.789 HD11 HD23 ' A' ' 28' ' ' LEU . 37.6 mt -64.03 -46.58 93.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.42 -56.71 15.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.9 p -60.52 -49.09 78.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.415 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 117.48 34.06 1.24 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 87.2 50.26 3.71 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.596 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 23.3 t0 -131.1 138.48 49.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.581 HG23 ' CG ' ' A' ' 12' ' ' GLN . 56.3 t -87.68 -61.93 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 38' ' ' VAL . 34.6 t70 -40.55 -51.49 2.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.485 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -66.1 -57.18 8.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.596 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -43.34 -46.39 6.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.455 HG23 ' O ' ' A' ' 38' ' ' VAL . 56.0 t -52.96 -52.43 28.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -51.33 -31.07 20.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.415 1.072 . . . . 0.0 110.275 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.7 -60.32 2.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 30.6 mt -42.91 -44.71 4.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.93 -59.81 4.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 0.0 110.278 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -42.84 -64.04 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.313 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -45.44 -57.59 3.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.028 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -118.39 102.55 9.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.037 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -122.03 94.52 0.53 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -43.83 0.37 Allowed 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.481 1.779 . . . . 0.0 111.042 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 56.46 100.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 35.7 p -69.92 130.03 41.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.538 1.149 . . . . 0.0 111.02 -179.966 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.1 p -130.08 163.66 26.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 0.765 . . . . 0.0 110.028 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.1 m -61.86 149.51 40.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.967 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.38 111.92 0.5 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.535 1.147 . . . . 0.0 110.968 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.5 m -105.92 -58.57 1.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 0.759 . . . . 0.0 110.006 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.74 143.36 57.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.939 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 83.16 -158.42 36.23 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.541 1.151 . . . . 0.0 111.005 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -131.25 -81.11 0.52 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 0.754 . . . . 0.0 109.591 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.653 ' HB3' HD13 ' A' ' 31' ' ' LEU . 20.9 m-85 -101.99 66.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 0.0 110.988 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -87.44 -72.57 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 83.8 t -40.89 -51.89 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.601 ' HB3' HD21 ' A' ' 31' ' ' LEU . 0.2 OUTLIER -57.07 -47.58 80.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.54 HD12 ' O ' ' A' ' 9' ' ' PHE . 17.8 mt -62.52 -30.91 71.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -73.59 -54.32 8.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -56.08 -42.7 77.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 110.299 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.488 HD21 HG13 ' A' ' 38' ' ' VAL . 98.1 mt -64.2 -52.99 56.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 18.6 ttt180 -38.89 -44.02 1.01 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.65 -51.18 68.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.125 . . . . 0.0 110.005 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.694 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -49.53 -25.48 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.646 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 111.04 17.26 9.05 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.479 1.112 . . . . 0.0 111.014 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 40.8 m-85 -88.53 72.57 8.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 111.013 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.646 HD22 ' O ' ' A' ' 20' ' ' GLY . 0.2 OUTLIER -83.19 52.35 2.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 109.324 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 10.2 t-20 -134.45 62.6 1.64 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.137 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.94 -61.09 0.78 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -41.44 -63.07 0.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.282 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -55.96 -57.5 11.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -43.24 -56.2 3.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.872 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -47.58 -67.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.744 ' HA ' HD12 ' A' ' 32' ' ' ILE . 2.9 mm-40 -44.24 -58.33 2.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.4 -47.25 56.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.653 HD13 ' HB3' ' A' ' 9' ' ' PHE . 10.2 mt -60.04 -52.75 64.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.872 HD11 HD23 ' A' ' 28' ' ' LEU . 15.0 mt -47.83 -41.93 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.03 -43.19 93.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 109.279 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' GLY . 67.9 p -90.15 38.1 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.092 . . . . 0.0 110.414 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.58 31.31 0.12 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.541 1.151 . . . . 0.0 110.979 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 78.71 66.31 1.73 Allowed Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.669 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 27.6 t0 -129.49 148.04 51.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 0.733 . . . . 0.0 109.296 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.5 ' O ' HG23 ' A' ' 42' ' ' VAL . 47.8 t -90.99 -53.52 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -51.58 -67.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -49.42 -45.62 46.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.669 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -54.51 -59.11 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.433 1.083 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.694 HG21 ' CE ' ' A' ' 19' ' ' MET . 42.7 t -43.39 -55.49 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.12 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -47.22 -34.59 6.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.105 . . . . 0.0 110.322 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 6.5 mptt -84.72 -63.23 1.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 29.2 mt -41.6 -33.59 0.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 57.2 mtp180 -66.28 -52.15 50.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -75.37 -16.09 60.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.277 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . 0.424 ' N ' ' O ' ' A' ' 44' ' ' LYS . 1.8 t -69.31 -51.25 39.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.002 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -175.95 84.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 110.015 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 165.59 71.95 0.03 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.488 1.117 . . . . 0.0 111.001 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 113.84 3.89 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.561 1.822 . . . . 0.0 110.963 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 33.0 t 61.7 115.99 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.434 1.084 . . . . 0.0 110.011 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 40.8 t -113.95 79.26 1.23 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.053 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.972 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.2 m -173.9 112.68 0.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 0.771 . . . . 0.0 109.99 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -105.72 81.22 1.64 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.035 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 90.54 98.58 1.17 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.483 1.114 . . . . 0.0 111.015 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -123.76 79.2 1.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.811 . . . . 0.0 109.99 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.63 133.5 51.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.027 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 69.19 68.43 1.65 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 110.956 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -130.18 -83.12 0.54 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 109.631 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.693 ' O ' HD12 ' A' ' 13' ' ' LEU . 36.7 m-85 -99.89 66.94 1.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.996 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.423 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.6 tt0 -86.54 -73.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.311 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.8 t -40.14 -50.57 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.603 ' HB3' HD21 ' A' ' 31' ' ' LEU . 5.7 mp0 -58.63 -45.2 89.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.693 HD12 ' O ' ' A' ' 9' ' ' PHE . 20.7 mt -65.79 -27.88 68.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -73.36 -55.07 6.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 31.2 mt-30 -56.32 -39.35 72.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 71.2 mt -67.18 -46.09 74.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.4 ttt85 -47.34 -48.19 25.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -58.15 -48.36 80.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 110.015 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.25 5.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 111.026 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.471 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 105.42 25.55 6.6 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.546 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 27.8 m-85 -94.13 71.97 3.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 0.78 . . . . 0.0 111.016 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.638 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -83.81 51.44 2.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.319 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.418 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.2 OUTLIER -135.68 57.34 1.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.489 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.17 -62.66 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 110.286 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -38.89 -52.65 1.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 110.294 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.418 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -68.99 -55.83 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 57.7 m-20 -43.22 -47.47 6.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 1.096 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -55.84 -68.34 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.591 ' HA ' HD12 ' A' ' 32' ' ' ILE . 24.5 mm-40 -38.96 -55.34 1.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.347 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.18 -53.3 52.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.658 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.0 mt -57.65 -37.5 73.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 1.096 HD11 HD23 ' A' ' 28' ' ' LEU . 26.2 mt -64.45 -48.74 83.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -55.59 -56.97 14.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 71.4 p -59.23 -48.92 79.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.366 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.76 31.72 2.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.506 1.129 . . . . 0.0 110.972 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.433 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 91.53 46.48 3.74 Favored Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.67 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 2.5 t70 -122.9 137.0 55.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 0.0 109.263 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.63 ' O ' HG23 ' A' ' 42' ' ' VAL . 52.1 t -88.28 -60.71 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.8 t0 -43.94 -55.73 4.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.247 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.538 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -60.7 -52.09 66.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 109.268 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.67 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -48.38 -44.41 34.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.63 HG23 ' O ' ' A' ' 38' ' ' VAL . 74.6 t -56.6 -51.82 61.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -48.05 -39.8 21.06 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.75 -59.49 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.546 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.4 mt -40.51 -44.67 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . 0.413 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 10.5 mtp-105 -61.04 -54.86 39.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 110.264 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 8.1 mm-40 -43.73 -54.43 5.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 110.278 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 11.5 t -48.08 -60.84 2.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.998 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 44.8 81.57 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.971 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -84.96 -149.54 11.11 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.513 1.133 . . . . 0.0 110.977 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 57.42 4.56 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.492 1.785 . . . . 0.0 110.98 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 2.8 t -86.89 122.28 30.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -179.36 103.44 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.487 1.117 . . . . 0.0 110.986 179.989 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -56.67 159.16 4.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 0.766 . . . . 0.0 110.019 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.03 -58.5 3.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 110.018 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -177.08 131.91 1.92 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -101.48 165.73 11.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 0.748 . . . . 0.0 110.018 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 48.87 82.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.006 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -54.09 117.8 8.13 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.488 1.118 . . . . 0.0 110.949 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -115.51 -75.13 0.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 0.75 . . . . 0.0 109.632 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.886 ' HB3' HD13 ' A' ' 31' ' ' LEU . 44.6 m-85 -101.1 62.9 0.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 111.023 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 5.0 tt0 -87.79 -74.05 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 73.2 t -40.41 -39.66 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.586 ' HB3' HD21 ' A' ' 31' ' ' LEU . 8.4 mp0 -69.49 -50.34 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.651 HD13 ' HD2' ' A' ' 24' ' ' ARG . 15.7 mt -57.51 -34.69 69.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -72.29 -53.45 12.42 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 110.288 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -60.9 -39.32 88.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.0 110.347 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.701 HD21 HG13 ' A' ' 38' ' ' VAL . 83.2 mt -65.18 -46.39 81.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.5 ttt180 -47.0 -44.41 20.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.286 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.98 -41.27 99.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.969 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 5.7 mtt -62.28 -13.08 24.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.976 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 99.33 21.97 13.9 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.507 1.129 . . . . 0.0 111.008 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.531 ' C ' HD13 ' A' ' 22' ' ' LEU . 22.2 m-85 -96.11 77.62 3.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 0.742 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.782 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.27 46.7 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.607 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.5 OUTLIER -135.9 88.53 2.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.651 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -61.2 -53.85 51.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -45.18 -46.01 11.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 110.247 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.607 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -76.0 -56.21 4.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.113 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 96.1 m-20 -44.85 -39.78 5.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.989 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -64.41 -70.18 0.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.608 ' HA ' HD12 ' A' ' 32' ' ' ILE . 8.5 mm-40 -39.23 -51.48 1.98 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.302 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -57.67 -52.41 65.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.146 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.886 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.7 mt -57.96 -33.75 69.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.989 HD11 HD23 ' A' ' 28' ' ' LEU . 31.7 mt -70.46 -56.49 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.86 -50.63 10.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 39.2 p -70.64 -49.46 47.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.51 31.86 2.47 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.498 1.124 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 90.47 59.71 1.43 Allowed Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . . . . . . . . . 50.2 t0 -142.39 104.02 4.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 0.773 . . . . 0.0 109.32 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.701 HG13 HD21 ' A' ' 16' ' ' LEU . 98.8 t -60.79 -42.63 93.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -52.63 -65.78 0.5 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . . . . . . . . . . . -55.6 -50.58 69.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -48.26 -53.22 17.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.524 HG23 ' O ' ' A' ' 38' ' ' VAL . 13.2 t -49.43 -52.0 12.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.368 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -52.0 -27.76 14.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 16.4 mttm -88.93 -58.38 2.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.438 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 24.8 mt -45.08 -37.95 4.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.2 mtp180 -61.18 -53.99 49.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 110.263 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -49.77 -55.04 15.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.47 -61.57 2.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.982 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 18.4 p -160.57 149.05 16.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 0.0 109.979 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -152.12 -146.19 4.3 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 0.0 111.02 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 139.27 24.03 Favored 'Trans proline' 0 C--N 1.359 1.083 0 O-C-N 124.495 1.787 . . . . 0.0 111.016 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.4 ' O ' ' O ' ' A' ' 53' ' ' SER . 0.3 OUTLIER -69.06 111.25 4.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.014 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . 0.4 ' O ' ' O ' ' A' ' 52' ' ' SER . 49.2 m 59.09 114.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.949 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.483 1.114 . . . . 0.0 111.035 -179.997 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.8 p -78.92 105.62 10.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 0.765 . . . . 0.0 110.007 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -176.6 162.86 2.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.01 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -112.76 87.6 0.46 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.49 1.118 . . . . 0.0 110.996 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.5 -54.33 12.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 0.748 . . . . 0.0 110.003 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 98.6 p 40.77 77.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 0.0 109.981 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -72.54 -157.51 3.67 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.456 1.097 . . . . 0.0 111.022 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -87.19 -73.42 0.47 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 0.733 . . . . 0.0 109.597 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.516 ' O ' HD12 ' A' ' 13' ' ' LEU . 25.5 m-85 -113.96 58.1 0.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -76.86 -71.05 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.289 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 38.9 t -40.48 -54.23 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.292 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.704 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.5 mt-30 -55.61 -46.42 77.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.333 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.902 HD11 HD12 ' A' ' 28' ' ' LEU . 25.6 mt -64.78 -23.2 67.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.085 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -79.93 -58.13 3.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -54.14 -36.36 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 110.292 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.551 HD21 HG13 ' A' ' 38' ' ' VAL . 77.8 mt -65.01 -51.96 58.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.633 ' HG3' HD12 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -41.91 -42.39 2.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.11 . . . . 0.0 110.249 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.91 -45.27 90.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.019 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.786 ' HE1' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -57.85 -15.74 9.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 111.019 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 109.31 19.6 8.33 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.537 1.148 . . . . 0.0 110.978 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.6 ' C ' HD13 ' A' ' 22' ' ' LEU . 43.6 m-85 -98.58 81.38 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 0.77 . . . . 0.0 111.018 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.813 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -92.71 32.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.26 -179.951 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.734 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 1.0 OUTLIER -119.76 78.12 1.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.75 -59.46 3.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -44.53 -63.59 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 110.246 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.734 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -54.42 -55.82 24.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.411 ' HB3' HD23 ' A' ' 13' ' ' LEU . 77.0 m-20 -45.74 -55.93 5.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 1.064 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -49.28 -65.63 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.627 ' HA ' HD12 ' A' ' 32' ' ' ILE . 34.0 mm-40 -39.01 -53.06 1.8 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 110.267 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.633 ' O ' HG23 ' A' ' 34' ' ' THR . . . -57.32 -50.99 71.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.672 HD21 ' HB3' ' A' ' 12' ' ' GLN . 6.0 mt -58.78 -32.53 69.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 1.064 HD11 HD23 ' A' ' 28' ' ' LEU . 31.0 mt -71.06 -43.66 75.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -60.84 -51.43 69.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 30' ' ' ALA . 64.2 p -64.29 -50.08 69.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.399 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 116.11 36.6 1.11 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.504 1.127 . . . . 0.0 111.018 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.436 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 87.74 39.16 7.21 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.519 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 35.8 t0 -121.0 138.18 54.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 0.761 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.704 HG23 ' HG2' ' A' ' 12' ' ' GLN . 75.0 t -87.21 -63.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -41.32 -49.36 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.519 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.8 -53.53 52.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.467 ' N ' HG21 ' A' ' 34' ' ' THR . . . -46.44 -52.53 12.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.786 HG21 ' HE1' ' A' ' 19' ' ' MET . 40.0 t -46.79 -54.79 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -48.21 -35.9 12.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 110.324 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 8.7 mptt -81.56 -62.39 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.3 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.476 HD13 ' CD1' ' A' ' 21' ' ' PHE . 21.2 mt -41.31 -43.59 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 12.8 mtt180 -59.82 -54.04 50.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 -45.76 -56.82 4.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 110.273 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 8.5 t -61.33 -56.59 18.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.986 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -149.64 122.71 8.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.044 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -80.22 -145.98 4.13 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.52 1.138 . . . . 0.0 110.996 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.11 171.17 18.82 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.491 1.784 . . . . 0.0 110.977 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 53.69 80.29 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.024 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.14 119.06 17.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 109.974 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.467 1.105 . . . . 0.0 110.988 -179.999 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.2 m 63.38 135.67 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 0.756 . . . . 0.0 109.966 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.85 88.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.045 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -155.67 58.8 0.38 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.502 1.126 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 36.0 m -71.71 -59.7 2.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 0.748 . . . . 0.0 110.024 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 88.9 p -101.83 80.91 2.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.02 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -65.85 -132.8 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.132 . . . . 0.0 110.997 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -140.83 -83.04 0.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 109.575 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.564 ' O ' HD12 ' A' ' 13' ' ' LEU . 43.4 m-85 -93.24 67.43 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.968 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.412 ' HG3' ' N ' ' A' ' 11' ' ' VAL . 16.8 tp60 -83.86 -69.57 0.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.412 ' N ' ' HG3' ' A' ' 10' ' ' GLN . 43.9 t -44.32 -61.66 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.612 ' HB3' HD21 ' A' ' 31' ' ' LEU . 4.4 mt-30 -46.6 -41.21 14.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.564 HD12 ' O ' ' A' ' 9' ' ' PHE . 13.7 mt -67.16 -42.75 83.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -45.21 -70.36 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.31 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 30.4 mt-30 -45.48 -59.34 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 110.262 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 69.4 mt -45.48 -53.33 9.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -46.73 -51.16 16.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 47.0 t -57.26 -49.95 74.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 110.032 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.1 mmm -51.91 -21.8 3.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 111.023 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.517 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 106.2 22.28 7.97 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.502 1.126 . . . . 0.0 110.963 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 10.1 m-85 -89.91 73.15 7.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 0.749 . . . . 0.0 110.991 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.633 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -82.93 52.56 2.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.28 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -133.7 52.16 2.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.503 1.127 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -38.62 -60.49 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -40.15 -53.85 2.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.36 -56.78 7.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.2 m-20 -42.23 -47.28 4.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.729 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -54.33 -69.98 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.299 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.779 ' HA ' HD12 ' A' ' 32' ' ' ILE . 7.8 mm-40 -41.23 -59.44 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -49.44 -54.49 17.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.612 HD21 ' HB3' ' A' ' 12' ' ' GLN . 5.9 mt -51.41 -46.9 63.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.779 HD12 ' HA ' ' A' ' 29' ' ' GLN . 11.9 mt -58.16 -43.59 85.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.91 -28.15 69.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 21.0 p -102.65 25.5 9.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 110.413 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 41.48 40.23 2.7 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.486 1.116 . . . . 0.0 111.018 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 71.66 76.26 0.6 Allowed Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.792 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 7.2 t0 -144.86 116.99 8.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 0.76 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.612 ' O ' HG23 ' A' ' 42' ' ' VAL . 52.7 t -67.54 -64.77 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.265 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 38' ' ' VAL . 3.7 t70 -40.46 -48.53 2.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.792 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -67.99 -60.95 2.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -40.98 -46.99 2.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.337 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.612 HG23 ' O ' ' A' ' 38' ' ' VAL . 94.6 t -55.13 -51.73 51.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -51.62 -32.23 28.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 110.34 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 45' ' ' LEU . 13.8 mttm -83.82 -62.55 1.54 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 44' ' ' LYS . 39.1 mt -40.43 -40.63 1.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 -58.62 -56.5 21.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 110.282 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -51.49 -57.68 8.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.01 -59.76 3.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.091 . . . . 0.0 110.013 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.0 101.32 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 110.039 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -46.0 168.42 0.04 OUTLIER Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 78.68 2.84 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.494 1.786 . . . . 0.0 110.998 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.14 160.19 0.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.991 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 90.7 p -178.72 94.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.995 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.104 . . . . 0.0 111.019 179.992 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 60.61 119.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 0.737 . . . . 0.0 110.007 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.5 t -93.83 152.76 18.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.007 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.41 -135.02 12.39 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.499 1.124 . . . . 0.0 110.996 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.7 m 63.28 132.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 0.752 . . . . 0.0 110.03 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -97.82 -56.22 2.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.984 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -90.06 86.65 1.39 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.476 1.11 . . . . 0.0 110.969 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.19 -80.73 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 109.619 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.675 ' HB3' HD13 ' A' ' 31' ' ' LEU . 42.4 m-85 -98.52 63.84 1.51 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.968 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.1 tt0 -85.27 -73.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.269 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' GLN . 47.7 t -40.26 -50.02 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.735 ' HG2' HG23 ' A' ' 38' ' ' VAL . 4.0 mt-30 -58.33 -48.1 81.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.473 HD13 ' HD2' ' A' ' 24' ' ' ARG . 15.3 mt -60.86 -35.77 77.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -68.59 -55.26 12.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.283 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 -56.46 -42.96 79.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.271 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.476 HD21 HG13 ' A' ' 38' ' ' VAL . 41.5 mt -63.42 -53.17 56.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.257 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 11.4 ttt85 -42.97 -42.26 3.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 110.334 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.7 -40.46 96.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -65.52 -14.57 61.31 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 111.0 179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 100.36 29.04 6.87 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.5 1.125 . . . . 0.0 110.978 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.493 ' C ' HD13 ' A' ' 22' ' ' LEU . 20.2 m-85 -100.04 75.35 1.85 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 0.782 . . . . 0.0 110.952 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.787 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -87.24 49.94 1.91 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.421 ' CG ' ' HB3' ' A' ' 26' ' ' ALA . 18.3 t-20 -131.14 59.6 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.473 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.66 -55.54 1.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -46.37 -53.52 10.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.421 ' HB3' ' CG ' ' A' ' 23' ' ' ASN . . . -67.28 -56.95 7.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 62.2 m-20 -43.91 -47.84 8.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.825 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -56.2 -71.22 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.538 ' HA ' HD12 ' A' ' 32' ' ' ILE . 35.3 mm-40 -41.87 -54.93 3.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.61 -46.25 70.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.148 . . . . 0.0 109.263 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.675 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.8 mt -64.44 -36.1 83.09 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.825 HD11 HD23 ' A' ' 28' ' ' LEU . 37.1 mt -68.33 -49.58 65.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.19 -59.22 4.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 69.8 p -61.72 -47.96 82.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.448 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 113.02 28.21 3.45 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 94.24 58.05 1.25 Allowed Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.811 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 6.4 t0 -134.77 103.94 5.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.765 ' O ' HG23 ' A' ' 42' ' ' VAL . 53.6 t -63.17 -56.35 17.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -47.71 -55.28 9.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.811 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.07 -53.35 56.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -47.19 -50.08 21.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.765 HG23 ' O ' ' A' ' 38' ' ' VAL . 71.6 t -49.83 -54.42 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -48.15 -34.9 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 110.31 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 2.5 mptt -82.61 -62.82 1.51 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 25.1 mt -40.73 -41.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 3.9 mtt-85 -58.2 -54.19 49.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 13.1 mt-30 -47.46 -52.92 15.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.21 -58.5 7.68 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -106.34 87.67 2.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.992 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -95.41 157.52 21.94 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.542 1.151 . . . . 0.0 110.983 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 108.7 2.78 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.516 1.798 . . . . 0.0 111.006 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 51.7 p -160.46 130.59 5.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 110.025 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -114.71 98.52 6.91 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.455 1.097 . . . . 0.0 109.949 -179.923 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.536 1.148 . . . . 0.0 111.005 179.962 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.46 95.88 2.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 0.758 . . . . 0.0 110.024 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.68 161.07 31.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.975 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -82.32 67.82 3.63 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.503 1.127 . . . . 0.0 110.98 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -140.57 146.66 38.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 0.0 109.987 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -153.17 141.48 20.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.998 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 98.09 -146.48 18.22 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.449 1.093 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 72.13 -78.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 0.789 . . . . 0.0 109.624 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.893 ' HB3' HD13 ' A' ' 31' ' ' LEU . 43.0 m-85 -99.47 63.62 1.28 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.949 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -83.12 -71.9 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.299 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 51.5 t -41.12 -49.87 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.65 ' HG2' HG23 ' A' ' 38' ' ' VAL . 2.2 mt-30 -58.87 -49.25 78.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.483 HD13 ' HD2' ' A' ' 24' ' ' ARG . 17.6 mt -59.5 -31.66 69.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -72.91 -56.79 4.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 110.297 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 21.3 mt-30 -57.97 -38.32 75.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.546 1.154 . . . . 0.0 110.312 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.431 HD22 ' CD2' ' A' ' 21' ' ' PHE . 80.4 mt -66.4 -51.43 57.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.261 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 42.8 ttt180 -40.52 -43.13 1.79 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.333 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.38 -46.04 81.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.57 1.169 . . . . 0.0 110.007 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.415 ' N ' ' O ' ' A' ' 16' ' ' LEU . 6.9 mtt -53.38 -20.65 4.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 111.055 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.571 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 107.86 15.19 15.37 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.528 1.142 . . . . 0.0 110.986 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.51 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 32.5 m-85 -89.79 76.61 7.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 0.0 110.984 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.593 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -89.03 51.13 2.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.439 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 4.2 t-20 -137.38 69.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.483 ' HD2' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.75 -59.18 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.296 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -43.07 -67.3 0.29 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.439 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -52.15 -53.81 38.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 54.9 m-20 -46.17 -52.79 11.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 1.023 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.99 -68.57 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.691 ' HA ' HD12 ' A' ' 32' ' ' ILE . 11.5 mm-40 -39.22 -50.48 1.94 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.38 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.34 -54.44 47.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.893 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.3 mt -55.59 -42.13 74.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 1.023 HD11 HD23 ' A' ' 28' ' ' LEU . 27.7 mt -58.17 -57.29 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -44.46 -62.99 0.98 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.432 HG21 ' N ' ' A' ' 41' ' ' ALA . 54.8 p -56.56 -48.13 77.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.342 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.41 26.29 3.76 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.415 1.072 . . . . 0.0 111.039 -179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 92.9 63.18 1.1 Allowed Glycine 0 CA--C 1.53 1.02 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.58 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 10.2 t0 -145.73 113.13 6.24 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.526 0.78 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.773 ' O ' HG23 ' A' ' 42' ' ' VAL . 42.3 t -61.36 -52.97 55.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -47.86 -56.82 6.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.58 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -62.39 -53.67 51.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.432 ' N ' HG21 ' A' ' 34' ' ' THR . . . -46.26 -47.72 18.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 109.25 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.773 HG23 ' O ' ' A' ' 38' ' ' VAL . 57.5 t -52.07 -51.68 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.2 -34.92 24.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.334 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.16 -61.61 1.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.51 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 20.1 mt -41.18 -41.17 1.75 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -62.72 -56.64 15.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 38.5 mm-40 -45.5 -53.7 8.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 1.9 t -45.51 -58.39 3.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.118 . . . . 0.0 110.013 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -141.96 138.17 31.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 110.046 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -112.73 94.72 0.74 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.97 64.35 6.01 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.447 1.762 . . . . 0.0 111.025 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.43 120.1 13.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 14.6 p -148.54 118.94 7.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.979 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.458 1.099 . . . . 0.0 111.008 -179.967 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 17.8 p -110.9 -58.69 2.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 0.771 . . . . 0.0 110.019 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -117.23 135.54 53.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.024 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.8 177.26 44.62 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.472 1.108 . . . . 0.0 111.014 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 35.4 t -115.14 -57.77 2.22 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.492 0.76 . . . . 0.0 110.008 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -103.43 92.79 4.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.975 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -126.15 121.77 4.21 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.523 1.14 . . . . 0.0 110.986 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -133.35 -74.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 0.727 . . . . 0.0 109.581 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.747 ' HB3' HD13 ' A' ' 31' ' ' LEU . 35.4 m-85 -110.04 61.34 0.6 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -81.61 -73.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 110.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 59.6 t -40.81 -54.57 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.719 ' HG2' HG23 ' A' ' 38' ' ' VAL . 3.2 mt-30 -53.99 -43.07 69.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.098 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.667 HD12 ' O ' ' A' ' 9' ' ' PHE . 19.1 mt -67.63 -29.81 69.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -71.64 -52.97 15.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 15.7 mt-30 -59.01 -42.54 90.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.405 HD22 ' CD2' ' A' ' 21' ' ' PHE . 65.7 mt -63.0 -51.57 66.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.7 ttt85 -38.9 -49.37 1.66 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.319 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.57 -55.56 33.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.964 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.69 -25.76 0.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.412 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 110.92 26.48 4.68 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.516 ' CE1' ' HB3' ' A' ' 45' ' ' LEU . 39.9 m-85 -95.48 73.25 3.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 0.78 . . . . 0.0 111.049 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.608 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -86.33 49.71 1.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.475 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.2 OUTLIER -135.29 62.19 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.407 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.0 OUTLIER -38.58 -62.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.275 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -40.03 -58.86 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.293 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.475 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -61.04 -56.67 18.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 58.9 m-20 -43.21 -52.89 5.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 1.028 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -50.94 -67.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.632 ' HA ' HD12 ' A' ' 32' ' ' ILE . 47.8 mm-40 -40.11 -56.73 1.83 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.53 -53.8 33.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.747 HD13 ' HB3' ' A' ' 9' ' ' PHE . 8.9 mt -56.32 -46.43 79.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 109.331 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 1.028 HD11 HD23 ' A' ' 28' ' ' LEU . 46.0 mt -53.08 -46.58 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -54.8 -61.92 2.0 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 75.9 p -55.17 -47.06 75.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.398 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.45 28.39 3.03 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 93.7 47.17 3.01 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.052 -0.819 . . . . 0.0 111.052 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.624 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 7.8 t0 -125.64 141.62 51.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.719 HG23 ' HG2' ' A' ' 12' ' ' GLN . 41.1 t -90.89 -57.95 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -43.65 -54.2 5.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.42 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -63.68 -53.6 48.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.624 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -45.52 -49.9 13.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 35.0 t -51.04 -54.1 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -48.91 -33.27 10.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 110.304 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -83.46 -60.73 2.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.516 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 25.0 mt -44.89 -41.88 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.266 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 40.8 mtp85 -60.77 -54.08 49.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.326 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -49.43 -54.4 17.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.17 -60.59 3.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 110.03 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 30.8 m -46.02 148.64 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.977 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -102.26 -83.58 1.74 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 170.22 20.88 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.508 1.794 . . . . 0.0 111.001 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 24.5 t -118.47 -59.36 1.89 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.546 1.153 . . . . 0.0 109.978 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 39.54 88.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 109.966 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.044 0 O-C-N 124.526 1.141 . . . . 0.0 110.984 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.4 t -80.93 -58.47 3.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 0.769 . . . . 0.0 109.983 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 53.2 m -92.45 121.61 34.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.957 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -175.65 166.19 37.4 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.6 m -47.57 105.01 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 0.775 . . . . 0.0 109.955 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 36.5 m -53.76 120.04 5.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.994 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 174.36 141.88 3.78 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.454 1.096 . . . . 0.0 110.984 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 64.2 m80 -92.95 90.54 7.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 0.755 . . . . 0.0 109.577 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.821 ' HB3' HD13 ' A' ' 31' ' ' LEU . 24.2 m-85 37.53 51.11 1.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 111.049 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.401 ' O ' ' C ' ' A' ' 11' ' ' VAL . 3.8 tt0 -77.08 -73.44 0.29 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.401 ' C ' ' O ' ' A' ' 10' ' ' GLN . 63.9 t -40.52 -52.9 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.653 ' CG ' HG23 ' A' ' 38' ' ' VAL . 13.9 mp0 -55.29 -46.28 76.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.415 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 16.9 mt -62.86 -33.37 75.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -71.01 -55.96 7.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -53.6 -38.26 63.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.316 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.418 HD22 ' CD2' ' A' ' 21' ' ' PHE . 75.4 mt -70.76 -50.76 32.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.12 -49.12 1.78 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.4 t -58.24 -54.14 50.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.018 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.461 ' CE ' HG21 ' A' ' 42' ' ' VAL . 0.0 OUTLIER -47.32 -23.52 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.456 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 109.06 25.16 5.71 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.418 ' CD2' HD22 ' A' ' 16' ' ' LEU . 37.1 m-85 -93.12 72.62 4.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 0.74 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.58 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -85.04 50.19 1.89 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.431 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 9.5 t-20 -135.07 62.12 1.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 23' ' ' ASN . 0.2 OUTLIER -38.74 -59.47 0.94 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.311 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -42.69 -60.1 1.69 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.442 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.431 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -59.82 -58.29 9.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 70.0 m-20 -42.22 -50.71 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.246 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 1.027 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -53.87 -70.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 0.0 109.275 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.691 ' HA ' HD12 ' A' ' 32' ' ' ILE . 22.7 mm-40 -39.98 -56.74 1.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.0 -47.98 61.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.821 HD13 ' HB3' ' A' ' 9' ' ' PHE . 10.1 mt -60.77 -53.07 61.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 1.027 HD11 HD23 ' A' ' 28' ' ' LEU . 13.5 mt -47.73 -40.23 7.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.42 -41.71 88.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 36' ' ' GLY . 81.8 p -92.37 38.43 1.01 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.387 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 37.87 30.69 0.07 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 34' ' ' THR . . . 79.99 64.9 1.81 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.643 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 16.7 t0 -124.12 145.85 49.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 0.765 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.653 HG23 ' CG ' ' A' ' 12' ' ' GLN . 21.8 t -90.08 -65.96 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -45.06 -56.84 4.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.603 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -55.26 -54.07 48.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.643 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -46.65 -58.42 3.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.258 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.461 HG21 ' CE ' ' A' ' 19' ' ' MET . 55.4 t -42.42 -54.79 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.317 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -47.09 -38.13 10.84 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.127 . . . . 0.0 110.319 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 41' ' ' ALA . 3.6 mptt -81.95 -60.63 2.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.403 ' HB3' ' CE1' ' A' ' 21' ' ' PHE . 30.6 mt -40.55 -35.47 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 5.7 mtt180 -70.69 -53.62 14.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 15.4 mm-40 -45.06 -53.72 7.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 110.257 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -64.61 -58.58 5.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 109.997 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 39.5 t -169.05 118.19 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.965 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -110.97 -78.21 0.94 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.497 1.123 . . . . 0.0 111.051 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 160.97 39.59 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.536 1.809 . . . . 0.0 111.03 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 10.5 t 64.14 110.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.017 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -150.23 -58.75 0.19 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.524 1.14 . . . . 0.0 110.935 179.947 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 110.935 -0.866 . . . . 0.0 110.935 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 m -116.45 123.79 48.37 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.466 0.745 . . . . 0.0 109.969 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 62.29 109.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.996 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 131.45 -87.62 0.29 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.473 1.108 . . . . 0.0 111.013 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 63.02 142.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 0.772 . . . . 0.0 109.999 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -128.12 -64.18 0.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.018 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -158.27 177.17 35.07 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 62.1 m80 -156.02 90.57 1.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 0.765 . . . . 0.0 109.583 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.789 ' HB3' HD13 ' A' ' 31' ' ' LEU . 38.6 m-85 37.58 51.12 1.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.443 1.089 . . . . 0.0 110.997 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.406 ' O ' ' N ' ' A' ' 13' ' ' LEU . 4.2 tt0 -75.36 -72.53 0.3 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 60.0 t -40.5 -54.27 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.791 ' HG2' HG23 ' A' ' 38' ' ' VAL . 2.8 mt-30 -54.28 -44.4 71.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.539 1.149 . . . . 0.0 110.274 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.753 HD22 ' HG3' ' A' ' 24' ' ' ARG . 18.3 mt -67.02 -32.35 73.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -72.95 -53.59 10.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.3 mt-30 -58.53 -47.76 83.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 110.296 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.631 HD21 HG13 ' A' ' 38' ' ' VAL . 17.8 mt -56.83 -52.6 64.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.1 ttt85 -40.14 -46.75 2.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 110.346 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -59.83 -49.91 75.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.08 -20.2 3.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 111.027 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.587 ' O ' HD22 ' A' ' 22' ' ' LEU . . . 106.46 23.88 7.03 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.497 1.123 . . . . 0.0 110.975 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.433 ' CE2' HG22 ' A' ' 42' ' ' VAL . 29.2 m-85 -90.92 71.96 6.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 0.771 . . . . 0.0 111.006 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.623 ' H ' HD22 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -83.96 52.71 2.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.458 ' HB3' ' HB3' ' A' ' 26' ' ' ALA . 0.2 OUTLIER -139.46 56.74 1.66 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.753 ' HG3' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -38.66 -62.93 0.55 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -39.57 -50.83 2.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.458 ' HB3' ' HB3' ' A' ' 23' ' ' ASN . . . -69.05 -54.21 16.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.402 ' HB2' HD21 ' A' ' 13' ' ' LEU . 61.2 m-20 -45.65 -50.77 13.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.842 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -52.25 -70.1 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.135 . . . . 0.0 109.326 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.606 ' HA ' HD12 ' A' ' 32' ' ' ILE . 94.4 mm-40 -41.84 -54.59 3.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 110.29 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.3 -52.1 60.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.789 HD13 ' HB3' ' A' ' 9' ' ' PHE . 14.5 mt -57.42 -41.59 80.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.446 1.091 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.842 HD11 HD23 ' A' ' 28' ' ' LEU . 27.9 mt -60.92 -50.32 81.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -50.25 -60.23 3.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.576 1.173 . . . . 0.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 70.7 p -58.88 -46.07 88.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.396 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 112.41 33.69 2.07 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 0.0 110.963 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 86.68 57.33 2.08 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.462 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 50.5 t0 -139.06 116.86 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 0.785 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.791 HG23 ' HG2' ' A' ' 12' ' ' GLN . 55.1 t -68.6 -56.83 10.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -43.07 -55.35 3.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.462 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -64.9 -55.79 17.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.438 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -42.99 -49.51 6.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.268 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.433 HG22 ' CE2' ' A' ' 21' ' ' PHE . 21.5 t -51.66 -53.65 15.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.74 -35.74 23.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -79.86 -59.68 2.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 19.4 mt -41.02 -48.69 3.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.147 . . . . 0.0 109.286 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -54.52 -55.34 30.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.312 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 20.8 mm-40 -50.53 -57.75 7.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 27.5 t -47.24 -56.83 5.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 0.0 110.007 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.25 97.7 7.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.011 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 156.18 97.25 0.13 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.555 1.159 . . . . 0.0 110.974 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 95.46 0.98 Allowed 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.519 1.799 . . . . 0.0 110.999 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 54' ' ' GLY . 0.4 OUTLIER -142.72 -54.6 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 110.015 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 67.97 -67.91 0.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.996 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' SER . . . . . . . . 0 CA--C 1.53 1.026 0 O-C-N 124.471 1.107 . . . . 0.0 110.984 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 110.947 -0.861 . . . . 0.0 110.947 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 69.9 m 39.92 85.41 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 0.751 . . . . 0.0 109.988 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 88.8 p -91.98 154.62 18.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 110.019 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.7 107.84 1.71 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.504 1.127 . . . . 0.0 111.029 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.3 t -145.7 88.18 1.82 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 0.777 . . . . 0.0 109.952 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 55.7 m -151.45 98.36 2.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.523 1.139 . . . . 0.0 109.966 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -132.09 -111.39 1.33 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.522 1.138 . . . . 0.0 110.959 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 68.7 m80 -129.53 90.5 3.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 0.759 . . . . 0.0 109.586 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.41 ' HB3' HD13 ' A' ' 31' ' ' LEU . 35.9 m-85 37.47 51.23 1.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 111.015 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -74.15 -69.64 0.44 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 110.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 46.5 t -41.88 -60.69 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.309 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.553 ' CG ' HG23 ' A' ' 38' ' ' VAL . 11.2 mp0 -48.05 -46.74 33.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.804 HD22 ' HG3' ' A' ' 24' ' ' ARG . 17.0 mt -63.09 -33.09 74.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.65 -56.55 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.46 -45.95 73.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.411 ' O ' ' N ' ' A' ' 19' ' ' MET . 87.4 mt -60.05 -56.23 24.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 35.0 ttt180 -40.47 -43.78 1.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 30.5 t -62.03 -47.39 84.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.007 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.411 ' N ' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -55.94 -17.59 7.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.988 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 108.22 20.28 8.4 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.492 1.12 . . . . 0.0 110.958 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.518 ' C ' HD13 ' A' ' 22' ' ' LEU . 37.8 m-85 -94.87 77.49 3.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.791 ' N ' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -88.33 47.1 1.45 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -129.57 57.37 1.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.804 ' HG3' HD22 ' A' ' 13' ' ' LEU . 1.5 ttt180 -38.86 -61.02 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -39.52 -62.35 0.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.316 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -60.45 -54.42 45.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.296 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -42.49 -51.66 4.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 1.03 HD23 HD11 ' A' ' 32' ' ' ILE . 0.4 OUTLIER -51.53 -71.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.663 ' HA ' HD12 ' A' ' 32' ' ' ILE . 37.2 mm-40 -39.38 -56.1 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.331 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.425 ' O ' HG23 ' A' ' 34' ' ' THR . . . -52.06 -50.29 61.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.547 HD23 ' O ' ' A' ' 37' ' ' ASP . 7.6 mt -59.65 -51.09 71.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.268 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 1.03 HD11 HD23 ' A' ' 28' ' ' LEU . 17.2 mt -49.01 -40.45 12.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.63 -42.72 86.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 36' ' ' GLY . 66.4 p -89.93 38.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 110.38 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 38.65 29.69 0.08 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.556 1.16 . . . . 0.0 111.005 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.443 ' O ' ' NE2' ' A' ' 12' ' ' GLN . . . 82.14 62.29 1.92 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.671 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 14.7 t0 -121.41 139.44 53.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 0.747 . . . . 0.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . 0.553 HG23 ' CG ' ' A' ' 12' ' ' GLN . 53.6 t -84.39 -57.91 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -51.25 -60.2 3.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.107 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.666 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -52.34 -49.23 64.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.671 ' HB2' ' O ' ' A' ' 37' ' ' ASP . . . -50.51 -56.96 9.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . 0.402 HG21 ' CE ' ' A' ' 19' ' ' MET . 42.1 t -43.85 -54.41 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -49.49 -33.76 15.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.289 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' ALA . 20.0 mttm -83.91 -61.25 1.87 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 33.7 mt -41.05 -41.94 1.82 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.143 . . . . 0.0 109.309 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . 0.42 ' HB3' ' NH1' ' A' ' 46' ' ' ARG . 9.9 mtp-105 -57.98 -54.56 45.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 7.1 mm-40 -53.35 -56.11 19.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 110.318 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -53.45 -56.82 13.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.957 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 5.8 t -145.58 103.11 3.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.024 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -113.13 95.57 0.77 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.478 1.112 . . . . 0.0 111.045 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.0 135.21 18.78 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.463 1.77 . . . . 0.0 110.985 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 78.2 p -111.99 121.42 44.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 110.035 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 7.4 m 69.34 -70.54 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 109.993 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.527 1.142 . . . . 0.0 110.967 -179.963 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -111.55 90.03 3.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.43 0.724 . . . . 0.0 110.001 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -165.31 83.68 0.36 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 109.981 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -73.85 74.44 1.15 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.535 1.147 . . . . 0.0 111.035 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 14.8 p -88.3 135.38 33.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 0.781 . . . . 0.0 110.022 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 62.3 m -70.04 134.17 47.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.987 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 100.52 107.66 2.96 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.502 1.127 . . . . 0.0 110.969 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -56.11 -81.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 0.747 . . . . 0.0 109.634 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.694 ' O ' HD12 ' A' ' 13' ' ' LEU . 17.8 m-85 -110.23 57.58 0.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 111.017 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.436 ' O ' ' N ' ' A' ' 13' ' ' LEU . 3.2 tt0 -81.06 -72.39 0.42 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.289 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 57.1 t -41.62 -49.31 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.414 1.071 . . . . 0.0 109.319 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 11.9 mp0 -59.92 -40.85 90.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 110.269 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.934 HD11 HD12 ' A' ' 28' ' ' LEU . 21.9 mt -71.46 -24.82 62.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.149 . . . . 0.0 109.232 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' O ' ' A' ' 10' ' ' GLN . 3.6 tt0 -70.58 -54.0 13.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -56.69 -49.36 75.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 110.272 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 50.2 mt -49.67 -56.1 11.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.99 -51.1 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.51 -51.63 67.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.992 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -51.83 -23.27 4.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 110.973 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.96 5.33 13.68 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.469 1.106 . . . . 0.0 110.99 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.573 ' CD1' HD13 ' A' ' 45' ' ' LEU . 38.4 m-85 -86.23 70.61 10.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 111.035 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.65 ' N ' HD12 ' A' ' 22' ' ' LEU . 2.4 mp -82.58 52.47 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 17.6 t-20 -133.18 64.79 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.72 -60.05 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -67.46 0.27 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 110.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -53.61 -55.38 26.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.555 ' HB3' HD23 ' A' ' 13' ' ' LEU . 98.1 m-20 -44.27 -47.55 9.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 1.092 HD23 HD11 ' A' ' 32' ' ' ILE . 0.3 OUTLIER -59.09 -67.86 0.33 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' GLN . . . . . 0.625 ' HA ' HD12 ' A' ' 32' ' ' ILE . 35.4 mm-40 -39.45 -50.94 2.15 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.079 . . . . 0.0 110.255 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -58.39 -49.87 75.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.11 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.411 HD13 ' HB3' ' A' ' 9' ' ' PHE . 9.9 mt -59.95 -36.73 77.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 1.092 HD11 HD23 ' A' ' 28' ' ' LEU . 21.5 mt -66.39 -50.14 69.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -51.73 -58.45 6.35 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . . . . . . . . . 76.3 p -61.23 -49.1 78.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.406 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 114.03 33.86 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.464 1.102 . . . . 0.0 111.006 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 88.2 61.31 1.49 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' ASP . . . . . 0.49 ' HB3' ' HB3' ' A' ' 40' ' ' ALA . 10.0 t0 -146.41 105.49 3.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 42.9 t -59.69 -56.11 19.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.138 . . . . 0.0 109.291 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 2.5 t0 -42.34 -54.1 3.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.323 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.49 ' HB3' ' HB3' ' A' ' 37' ' ' ASP . . . -64.75 -54.41 31.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -44.52 -47.59 10.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' VAL . . . . . . . . . . . . . 31.9 t -50.74 -51.62 19.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -52.81 -34.57 54.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.095 . . . . 0.0 110.34 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.2 mptt -79.86 -57.25 3.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.573 HD13 ' CD1' ' A' ' 21' ' ' PHE . 22.8 mt -41.45 -51.02 3.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 7.0 mtp180 -52.4 -56.78 12.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.281 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' GLN . . . . . . . . . . . . . 6.1 mm-40 -47.13 -62.49 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.318 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' SER . . . . . . . . . . . . . 2.6 m -41.21 -55.24 2.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.981 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' SER . . . . . . . . . . . . . 1.7 t -130.61 95.37 3.85 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.439 1.087 . . . . 0.0 109.997 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -101.78 158.0 18.58 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.551 1.157 . . . . 0.0 110.999 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 82.37 2.01 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.477 1.777 . . . . 0.0 111.001 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -109.35 137.86 46.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.443 1.089 . . . . 0.0 110.011 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 72.3 p -62.52 99.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.036 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.487 1.117 . . . . 0.0 110.996 -179.985 . . . . . . . . 0 0 . 1 stop_ save_