data_1hof_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 1hof _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' THR . . . . . 0.407 HG23 ' N ' ' A' ' 2' ' ' SER . 8.1 t . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.442 -0.207 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' SER . . . . . 0.407 ' N ' HG23 ' A' ' 1' ' ' THR . 24.1 t -88.77 -15.38 34.83 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 110.031 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -91.11 36.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.103 . . . . 0.0 109.993 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 12.5 mt -134.55 -64.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 70.0 t -41.31 -58.27 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 11.2 t60 -40.99 -48.86 3.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.482 1.114 . . . . 0.0 109.595 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 10' ' ' ILE . 0.4 OUTLIER -64.89 -53.21 50.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -50.49 -29.06 9.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.499 1.124 . . . . 0.0 108.298 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -62.15 -37.56 85.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.404 ' N ' ' O ' ' A' ' 7' ' ' LEU . 38.2 mm -78.82 -60.63 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 96.2 p -75.05 64.61 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.987 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 15' ' ' TYR . 9.7 tp -159.3 -60.62 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -40.72 -47.91 2.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -42.07 -41.88 2.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 12' ' ' LEU . 30.4 m-85 -105.0 47.37 0.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 37.8 t-105 -121.05 -69.13 0.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 108.012 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.09 -53.71 12.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 58.1 mt -51.1 -60.37 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.9 m -39.7 -59.9 1.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.52 -57.97 4.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -107.64 62.64 0.62 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 3.4 tt -81.63 -42.86 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -55.58 -22.87 24.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -56.58 -34.79 67.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.03 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -141.22 80.92 1.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 18.3 tp -122.08 -71.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 21.3 m . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.1 t -90.25 14.34 12.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 110.047 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.4 t -104.93 -28.44 11.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 110.011 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.3 mm -76.49 -60.81 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 61.4 t -40.96 -59.51 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.1 t-80 -41.16 -60.26 1.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.626 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER -48.84 -60.92 2.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.366 179.932 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -45.38 -28.98 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.353 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.405 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -82.31 56.51 3.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.7 mt -150.74 -57.87 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.04 -41.72 70.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 14.4 tp -63.86 -49.21 73.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -45.58 -50.16 13.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 4.4 ttm105 -50.99 -43.67 60.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 9.6 m-85 -104.55 40.26 1.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 14.2 t-105 -116.94 -64.6 1.29 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -40.35 -54.1 2.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.924 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 11.0 mt -48.44 -54.5 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 20.0 m -53.93 -38.94 65.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -78.03 55.82 1.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.97 -59.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 96.4 mt -60.16 -80.93 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.19 -25.88 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 78.8 t80 -56.92 -40.78 76.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -128.34 58.27 1.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -91.38 -72.53 0.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 mttt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.967 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 11.9 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.31 12.89 25.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.981 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -103.94 -26.1 12.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 31.2 mm -84.98 -60.92 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.41 ' O ' ' N ' ' A' ' 9' ' ' ALA . 56.1 t -43.06 -61.22 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 2.0 t60 -42.29 -49.3 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.583 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.45 -64.69 0.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -52.27 -23.44 5.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -69.31 -36.87 77.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.1 mm -83.46 -53.7 10.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.484 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 42.1 m -45.14 -42.2 8.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.956 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.412 ' O ' ' N ' ' A' ' 15' ' ' TYR . 15.7 tp -53.66 -61.77 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -40.98 -51.26 3.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -40.18 -41.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . 0.484 ' CD2' ' O ' ' A' ' 11' ' ' SER . 62.1 m-85 -91.12 48.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -114.12 -56.63 2.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 108.006 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -60.62 -51.61 68.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.41 HG22 ' CD1' ' A' ' 22' ' ' ILE . 9.2 mt -49.23 -55.49 3.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.086 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 m -45.61 -49.36 14.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.414 ' C ' ' N ' ' A' ' 22' ' ' ILE . 11.8 tt0 -53.64 -60.09 3.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -44.34 -27.95 0.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.414 ' N ' ' C ' ' A' ' 20' ' ' GLN . 1.2 mp -86.24 -51.45 13.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -44.75 -26.15 0.36 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.263 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . 0.408 ' N ' ' C ' ' A' ' 22' ' ' ILE . 1.4 m-85 -48.63 -37.16 17.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 110.977 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -129.66 75.48 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 10.2 tt -127.06 -62.17 1.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 4.7 ttpm? . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.997 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.8 t -85.87 -14.83 43.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.61 -28.23 67.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.027 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 2.7 mp -78.9 -58.8 3.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.5 t -40.67 -60.25 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.406 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -54.33 -53.13 58.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 109.626 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 26.6 tp -49.95 -49.82 48.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.21 -24.77 4.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -102.17 42.09 1.17 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 42.8 mt -151.52 -55.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.63 60.8 2.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.035 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -155.75 -62.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -49.14 -46.78 45.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -39.81 -52.23 2.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 110.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 93.8 m-85 -75.56 -36.49 60.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.968 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.9 t-105 -44.96 -61.39 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 15.8 t -52.18 -51.57 57.3 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.967 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 66.1 mt -51.25 -64.08 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 14.0 m -41.51 -52.53 3.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.375 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -42.31 -35.09 0.9 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -86.85 52.59 2.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 53.1 mt -147.61 -66.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -73.61 72.67 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -171.07 -39.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.99 42.69 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 23.9 tp -139.36 -71.08 0.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.6 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.6 t -86.85 -15.77 38.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 t -91.14 42.73 1.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 0.0 110.019 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 78.4 mt -141.82 -59.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.7 t -40.62 -61.47 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 3.7 t60 -46.39 -59.31 3.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.61 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 18.1 mt -51.02 -53.59 32.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -51.53 -28.67 14.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 108.282 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -90.22 51.78 2.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.9 mm -142.22 -52.76 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.62 -43.54 31.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.042 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.8 tp -60.16 -61.1 2.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -45.96 -51.31 13.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -46.01 3.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 37.9 m-85 -78.69 -36.59 43.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -44.51 -64.61 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 107.992 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 t -49.41 -54.1 19.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.996 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 67.5 mt -45.49 -64.33 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 p -56.25 -36.67 68.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -50.61 -55.47 16.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -88.0 48.24 1.61 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 79.9 mt -145.39 -48.9 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.48 -25.83 68.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.287 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -52.24 -45.38 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.999 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -112.26 68.09 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 13.4 tp -142.67 -72.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 15.2 tptt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.97 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.3 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.5 t -85.53 -13.87 47.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -91.66 40.32 1.03 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.035 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 20.5 mt -138.77 -60.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 9' ' ' ALA . 48.5 t -41.18 -59.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.46 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 13.7 t60 -44.64 -51.16 9.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 109.59 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.39 -62.95 1.34 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.4 m -51.57 -27.66 11.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 108.321 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.46 ' CB ' ' O ' ' A' ' 6' ' ' HIS . . . -59.08 -46.69 87.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.4 mp -78.05 -50.42 19.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -70.78 62.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 110.038 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.7 mt -157.68 -61.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -41.25 -53.69 3.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.3 tmt_? -39.45 -42.02 1.05 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.269 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -93.36 47.96 1.28 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 111.015 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 46.0 t-105 -115.41 -68.69 0.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 107.995 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 10.0 t -44.14 -55.07 5.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 3.1 mp -49.18 -62.14 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.8 m -39.2 -53.48 1.88 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.365 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 -77.84 55.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.467 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -178.79 -43.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.6 tt -54.86 -42.94 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 23.9 tt0 -68.07 -25.34 65.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.095 . . . . 0.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . 0.467 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 7.6 t80 -57.04 -38.87 73.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 5.6 m-80 -129.62 73.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tp -118.61 -66.54 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.3 tttt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.968 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.391 -0.225 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.34 12.83 25.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -104.78 -28.14 11.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.994 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.4 mt -75.24 -60.94 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 66.1 t -41.23 -59.89 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.482 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 2.1 t60 -42.05 -59.0 1.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.544 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.42 -42.99 88.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.2 t -52.94 -27.9 21.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.482 ' CB ' ' O ' ' A' ' 6' ' ' HIS . . . -54.06 -38.32 65.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.5 mp -81.74 -55.4 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.51 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 51.9 m -44.72 -42.76 7.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 tp -56.88 -60.36 3.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -46.52 -52.1 14.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -41.1 -45.17 2.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.276 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . 0.51 ' CD2' ' O ' ' A' ' 11' ' ' SER . 53.1 m-85 -80.74 -31.59 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.3 t-105 -50.75 -56.29 12.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 108.008 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -83.78 53.58 2.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.996 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 7.5 mt -151.85 -57.01 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.335 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -66.82 -36.57 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.3 tp60 -82.82 52.75 2.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -179.59 -38.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.5 tt -64.7 -41.28 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -74.99 -26.4 59.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -66.74 -36.03 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.955 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m-80 -125.89 74.52 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tt -127.18 -69.39 0.75 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.964 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.6 t . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -88.56 -7.8 55.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.97 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.6 t -97.3 28.86 3.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.001 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.1 mt -137.23 -60.93 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 31.2 t -40.81 -58.94 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.7 t60 -40.28 -51.96 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.442 1.088 . . . . 0.0 109.575 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.426 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.5 OUTLIER -60.01 -46.95 87.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 11.6 t -46.95 -26.91 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 108.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.426 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.11 48.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.252 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 28.1 mm -138.52 -54.27 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -66.29 -42.84 87.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.954 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 15' ' ' TYR . 36.5 mt -62.97 -52.86 61.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -46.02 -34.71 4.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.1 ttt85 -55.18 -38.13 67.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' ILE . 48.3 m-85 -89.51 -24.84 21.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.3 t-105 -49.56 -33.86 16.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.62 35.49 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.979 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.439 ' N ' ' O ' ' A' ' 15' ' ' TYR . 29.1 mt -140.34 -48.81 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -47.64 -36.79 11.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -58.27 -37.09 74.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.416 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -94.2 57.56 2.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.283 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.416 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 7.4 mt -155.74 -61.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -49.27 -25.65 2.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -56.48 -35.67 68.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.973 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -122.09 66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.1 tt -125.14 -64.97 1.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.4 tttt . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.343 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 94.9 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.43 -0.211 . . . . 0.0 110.43 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -109.24 -8.84 15.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.572 1.17 . . . . 0.0 109.997 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.7 t -92.8 42.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.996 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 14.7 mm -147.52 -60.3 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 9' ' ' ALA . 51.6 t -43.41 -59.05 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.49 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 44.3 t60 -43.52 -55.37 4.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.573 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 tt -51.58 -60.05 3.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -53.55 -29.22 35.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 108.306 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.49 ' CB ' ' O ' ' A' ' 6' ' ' HIS . . . -59.38 -36.54 75.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 20.8 mt -80.61 -53.75 11.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.4 t -71.97 64.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 110.045 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 6.7 tp -175.4 -68.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -50.05 -50.94 46.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.1 ttm-85 -39.53 -41.9 1.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 40.0 m-85 -96.63 49.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -117.34 -52.99 2.47 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 38.1 t -64.75 -53.9 39.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.015 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 43.9 mt -46.71 -52.81 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.9 p -60.88 -37.11 81.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.397 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -39.38 -56.22 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -56.01 -44.68 78.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.401 ' N ' ' O ' ' A' ' 19' ' ' THR . 40.6 mm -58.75 -51.7 68.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.12 -25.14 68.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -58.58 -39.06 79.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 111.037 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -134.92 72.51 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tt -115.87 -57.04 2.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 6.1 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m -91.78 14.26 15.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 17.5 t -104.91 -26.74 12.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.0 mt -83.32 -59.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.34 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 59.4 t -40.68 -56.2 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 35.4 t60 -47.66 -55.57 9.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.629 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.427 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -56.54 -65.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.6 m -45.17 -27.77 0.66 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 108.299 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.427 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.26 56.03 3.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 25.3 mm -144.43 -50.85 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.579 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 0.5 OUTLIER -71.68 -42.92 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.956 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 11.3 tp -57.43 -61.51 2.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.41 -49.72 24.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -44.97 -47.32 11.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 110.286 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . 0.579 ' CD2' ' O ' ' A' ' 11' ' ' SER . 31.4 m-85 -78.23 -33.32 49.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 110.967 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.2 t-105 -48.7 -39.07 23.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 108.01 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.93 36.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 15' ' ' TYR . 62.9 mt -144.69 -59.86 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.423 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.7 m -44.81 -58.18 3.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.386 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 34.1 mm-40 -40.96 -61.8 0.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 110.292 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -40.59 -37.42 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.423 ' N ' ' O ' ' A' ' 19' ' ' THR . 5.8 mt -81.77 -56.27 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.18 -26.6 0.5 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.0 m-85 -67.29 -43.43 81.77 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.956 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -133.93 73.93 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.6 tt -112.08 -68.88 0.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.6 m . . . . . 0 N--CA 1.454 -0.233 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 92.2 p -89.74 15.01 10.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.6 t -102.56 -29.78 11.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 19.7 mm -76.41 -58.43 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' ALA . 76.8 t -45.59 -53.37 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -47.08 -61.54 1.84 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.624 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -49.36 -51.79 32.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 65.8 m -57.82 -30.08 65.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.588 1.18 . . . . 0.0 108.293 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -96.07 38.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 26.6 mt -141.05 -49.14 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.7 t -69.12 -44.22 72.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.999 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 67.3 mt -59.76 -46.47 89.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.18 -57.82 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.57 -45.88 2.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 41.4 m-85 -93.5 48.17 1.29 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 43.6 t-105 -112.46 -60.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.2 t -55.79 -53.79 52.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.132 . . . . 0.0 110.0 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 4.3 mt -40.65 -60.53 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.33 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.5 m -58.76 -45.74 89.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.385 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -80.8 56.35 2.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 110.297 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.05 -45.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 66.5 mt -67.69 -61.46 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.2 -21.54 3.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -60.77 -36.36 78.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 110.968 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -144.64 82.49 1.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.82 -57.54 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 8.7 pttt . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.959 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 7.8 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 95.5 p -86.81 -10.11 54.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.3 t -93.35 40.13 1.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 110.036 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 86.4 mt -140.38 -60.94 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 9' ' ' ALA . 47.9 t -40.99 -61.6 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.496 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 46.8 t60 -40.1 -55.02 2.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.617 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.81 -54.82 42.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -52.65 -27.38 16.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 108.261 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 6' ' ' HIS . . . -58.51 -43.66 89.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.9 mp -75.24 -53.94 15.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.5 p -73.74 62.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.036 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.7 tp -176.89 -63.11 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -40.68 -40.64 1.34 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.274 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 44.5 ttt180 -51.08 -71.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 68.4 m-85 -64.59 -38.58 91.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.15 -52.57 7.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 107.994 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -39.92 -50.49 2.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.5 mm -52.89 -56.15 8.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 54.0 m -45.15 -46.77 12.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.408 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -42.56 -47.63 5.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -98.09 54.99 1.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 25.5 mm -147.34 -64.15 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 109.299 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 -75.65 62.55 1.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -167.13 -42.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 36.5 m120 -104.55 51.59 0.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.4 mt -136.02 -64.6 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.5 mttt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.94 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 27.3 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.38 -0.23 . . . . 0.0 110.38 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 m -85.08 -14.7 46.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 110.028 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 26.2 t -71.77 -29.01 64.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.0 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 34.5 mm -77.85 -58.31 4.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.428 ' O ' ' N ' ' A' ' 9' ' ' ALA . 40.3 t -40.77 -58.5 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -41.7 -63.62 0.69 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.581 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 tp -47.42 -64.11 0.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -48.3 -26.85 2.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -84.21 51.53 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.0 mm -140.77 -52.3 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.314 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 t -73.18 -43.17 61.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 28.5 tp -60.69 -59.97 4.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -42.75 -45.96 4.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.34 -50.59 16.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -77.32 -33.31 55.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -46.56 -61.43 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.97 -59.41 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.4 ' O ' ' N ' ' A' ' 21' ' ' ALA . 29.7 mm -45.63 -60.98 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 21.2 m -41.36 -55.7 2.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 110.356 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 94.0 mt-30 -47.07 -39.5 13.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 110.278 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.462 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -89.19 49.92 1.85 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.462 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 15.5 mt -155.66 -54.64 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.6 -26.63 1.54 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.5 m-85 -63.67 -49.36 73.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -100.48 61.02 1.02 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.9 tp -144.97 -69.34 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' THR . . . . . 0.456 ' CA ' HD12 ' A' ' 4' ' ' ILE . 16.2 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.9 p -86.81 -14.53 41.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.007 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -92.26 33.98 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.456 HD12 ' CA ' ' A' ' 1' ' ' THR . 5.6 mt -131.04 -60.34 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.426 ' O ' ' N ' ' A' ' 8' ' ' CYS . 43.2 t -40.62 -59.66 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . 15.7 t60 -40.83 -61.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.608 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -51.85 -38.71 57.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.426 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.1 OUTLIER -66.74 -27.69 67.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 108.279 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -92.13 51.12 1.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 32.4 mt -149.92 -48.95 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 30.4 t -42.72 -44.19 4.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' TYR . 1.8 pp -62.39 -54.48 39.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 35.7 t70 -42.52 -41.22 2.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -55.53 -44.68 76.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 12' ' ' LEU . 55.6 m-85 -80.95 -32.15 34.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.138 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.9 t-105 -44.56 -66.5 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.01 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.73 -56.18 1.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 109.996 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.0 mm -46.3 -56.92 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.361 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -51.95 -54.64 27.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 0.0 110.384 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.459 ' HG3' ' CE2' ' A' ' 24' ' ' TYR . 9.5 tp60 -52.88 -56.21 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -41.33 -32.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 11.9 mt -82.64 -45.92 19.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 20' ' ' GLN . 23.1 mm-40 -55.26 -26.75 41.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 110.26 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . 0.459 ' CE2' ' HG3' ' A' ' 20' ' ' GLN . 3.6 m-85 -59.98 -44.76 94.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 111.028 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -134.98 80.19 1.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.94 -65.36 1.18 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 4.7 tttt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.975 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 22.9 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.8 m -85.48 -15.06 44.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.117 . . . . 0.0 110.006 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.56 25.72 3.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 0.0 110.024 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 9.5 mt -123.83 -62.49 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 62.2 t -43.17 -59.13 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 57.7 t60 -40.47 -43.3 1.8 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.603 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 10' ' ' ILE . 1.0 OUTLIER -59.32 -68.2 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -50.09 -28.81 7.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -62.7 -38.4 90.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 mt -79.04 -53.52 13.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 66.9 m -41.6 -41.25 2.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.999 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -94.39 58.38 2.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -148.73 -48.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.353 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.3 -40.93 5.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -82.19 -35.35 28.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 110.973 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -44.54 -58.85 2.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 0.0 108.017 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 7.1 t -48.75 -62.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 110.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 57.3 mt -45.05 -58.88 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -43.9 -39.97 4.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 7.5 tt0 -79.88 54.15 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.295 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . 171.98 42.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 94.2 mt -141.96 -60.72 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -72.7 64.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -161.52 -45.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -116.6 39.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 12.6 tp -137.5 -62.03 0.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.5 tttp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.264 -179.992 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.7 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.6 m -85.07 -15.48 43.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 110.008 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.81 30.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 5.0 mt -137.16 -60.94 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.075 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -43.67 -60.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 17.4 t60 -42.94 -53.99 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.613 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 10' ' ' ILE . 2.3 tt -49.64 -65.89 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -51.17 -29.1 12.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 108.343 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -65.99 -35.19 79.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.435 ' N ' ' O ' ' A' ' 7' ' ' LEU . 36.2 mm -79.57 -47.77 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 14' ' ' ARG . 0.5 OUTLIER -39.66 -81.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.998 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.1 pp -40.43 -47.88 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -44.14 -50.04 8.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 11' ' ' SER . 12.7 ttt-85 -42.5 -52.6 4.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 110.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 87.5 m-85 -75.57 -36.33 60.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.935 -179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.2 t-105 -44.51 -56.75 4.05 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.27 -45.67 87.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 109.996 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 84.4 mt -50.52 -67.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.262 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 63.6 p -43.15 -47.2 6.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 110.362 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -79.69 54.88 1.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -166.79 -50.64 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.122 . . . . 0.0 109.292 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 95.8 mt -54.16 -66.12 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -85.15 -25.97 27.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -67.89 -24.23 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -137.45 76.8 1.6 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.17 -60.78 0.72 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.4 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.358 -0.238 . . . . 0.0 110.358 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.1 m -109.58 -14.25 14.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -94.39 -28.14 15.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.022 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 40.2 mm -78.45 -64.02 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.358 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 46.6 t -40.66 -59.79 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.411 ' O ' ' N ' ' A' ' 9' ' ' ALA . 1.2 t60 -40.58 -54.15 2.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.61 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -50.75 -47.26 59.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.5 OUTLIER -51.3 -23.59 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 108.345 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.411 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -109.37 41.56 1.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 68.2 mt -148.53 -48.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.56 -41.55 54.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 13' ' ' ASP . 6.2 tp -73.39 -58.87 3.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 12' ' ' LEU . 1.1 m-20 -40.53 -46.7 2.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.05 -69.94 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 -67.97 -41.51 82.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.974 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . 0.446 ' O ' ' N ' ' A' ' 19' ' ' THR . 0.1 OUTLIER -45.3 -56.64 4.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 108.017 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' TRP . 35.7 t -39.42 -39.33 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.458 HG21 ' CD1' ' A' ' 22' ' ' ILE . 44.8 mt -75.58 -46.54 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' TRP . 13.1 m -51.19 -42.98 61.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.102 . . . . 0.0 110.414 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.69 47.3 1.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 110.293 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -175.95 36.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.087 . . . . 0.0 109.34 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.458 ' CD1' HG21 ' A' ' 18' ' ' ILE . 81.5 mt -136.46 -68.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -52.11 -21.85 3.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.125 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 44.2 t80 -59.94 -35.27 74.57 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.135 . . . . 0.0 111.031 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -143.73 82.45 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 tp -127.75 -63.2 1.04 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.5 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.1 t -86.59 -15.21 40.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.01 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.88 42.39 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.008 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.414 ' O ' ' N ' ' A' ' 7' ' ' LEU . 35.9 mm -145.16 -60.33 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.343 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 76.6 t -42.91 -58.23 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 31.6 t60 -44.34 -39.66 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER -73.97 -40.84 62.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 42.8 m -64.5 -29.13 70.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 108.228 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -53.15 -33.18 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.4 mp -83.0 -57.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.3 p -74.68 64.53 1.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.021 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -174.04 -57.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -46.83 -52.42 14.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -38.99 -40.74 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 65.0 m-85 -90.17 47.56 1.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.1 t-105 -118.84 -66.44 1.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 107.997 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ILE . 38.1 t -43.51 -62.88 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.043 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' SER . 2.7 mp -40.66 -57.65 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.26 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 17.9 m -51.17 -59.12 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.427 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -39.85 -56.27 1.81 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.284 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.446 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -44.01 -52.32 7.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 7.9 mt -62.38 -57.19 13.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -46.39 -25.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.363 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . 0.446 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 2.5 t80 -61.8 -41.57 97.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -138.84 78.9 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.7 tt -118.54 -57.93 2.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.469 1.106 . . . . 0.0 109.262 -179.992 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.6 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.432 -0.21 . . . . 0.0 110.432 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -112.94 -15.88 12.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.978 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.9 t -104.98 20.4 18.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.005 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 17.3 mm -128.89 -54.97 1.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 53.1 t -44.35 -51.34 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.42 ' O ' ' N ' ' A' ' 9' ' ' ALA . 12.9 t60 -48.81 -64.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.58 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -49.45 -48.7 47.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -25.97 3.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 108.26 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -93.15 43.43 1.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 57.6 mt -149.56 -58.59 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.5 -42.33 70.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.2 tp -63.41 -53.71 48.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -42.92 -48.99 5.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -36.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.137 . . . . 0.0 110.332 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -94.15 49.17 1.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 49.7 t-105 -123.63 -66.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.945 -1.131 . . . . 0.0 107.945 -179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 14.4 t -48.6 -46.5 39.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.03 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 49.9 mm -54.94 -52.36 44.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 22' ' ' ILE . 10.7 m -55.57 -50.9 68.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 24' ' ' TYR . 1.3 mt-30 -41.48 -51.27 3.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -52.28 -43.6 64.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 19' ' ' THR . 22.9 mm -60.55 -49.46 84.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -68.34 -22.04 64.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . 0.426 ' N ' ' O ' ' A' ' 20' ' ' GLN . 4.6 t80 -64.55 -33.58 76.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.12 . . . . 0.0 111.049 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -143.5 82.27 1.73 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.2 tp -129.81 -66.34 0.8 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.2 ttpp . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.964 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.7 p . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -112.4 -15.67 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.006 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.83 25.8 9.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.979 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.5 mp -138.57 -50.37 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 9' ' ' ALA . 55.7 t -52.84 -58.86 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.9 t60 -42.97 -46.62 5.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.573 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.51 -67.02 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.14 -24.76 4.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -65.75 -37.22 85.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 58.9 mt -78.72 -51.21 17.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 24.3 t -76.03 64.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.1 mt -163.93 -54.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ASP . . . . . 0.428 ' O ' ' N ' ' A' ' 16' ' ' TRP . 0.8 OUTLIER -74.92 -39.43 61.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.2 tmt_? -47.74 -29.02 2.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.28 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 88.3 m-85 -79.27 -31.58 43.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.933 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . 0.428 ' N ' ' O ' ' A' ' 13' ' ' ASP . 42.4 t-105 -44.28 -66.32 0.4 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 107.991 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 m -49.36 -57.48 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.002 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 27.2 mm -42.31 -60.03 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.0 m -42.73 -57.81 2.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.108 . . . . 0.0 110.354 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -48.35 -56.74 7.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -106.69 63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 tt -76.23 -40.91 36.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -24.49 50.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.319 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 81.1 t80 -56.41 -37.95 70.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -141.51 82.28 1.81 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.406 1.067 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.4 tp -121.27 -66.29 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' THR . . . . . 0.407 HG23 ' N ' ' A' ' 2' ' ' SER . 8.1 t . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.442 -0.207 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.407 ' N ' HG23 ' A' ' 1' ' ' THR . 24.1 t -88.77 -15.38 34.83 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 110.031 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -91.11 36.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.103 . . . . 0.0 109.993 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 12.5 mt -134.55 -64.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 70.0 t -41.31 -58.27 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 11.2 t60 -40.99 -48.86 3.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.482 1.114 . . . . 0.0 109.595 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 10' ' ' ILE . 0.4 OUTLIER -64.89 -53.21 50.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -50.49 -29.06 9.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.499 1.124 . . . . 0.0 108.298 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -62.15 -37.56 85.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.404 ' N ' ' O ' ' A' ' 7' ' ' LEU . 38.2 mm -78.82 -60.63 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 96.2 p -75.05 64.61 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.987 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 15' ' ' TYR . 9.7 tp -159.3 -60.62 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -40.72 -47.91 2.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -42.07 -41.88 2.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 12' ' ' LEU . 30.4 m-85 -105.0 47.37 0.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 37.8 t-105 -121.05 -69.13 0.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 108.012 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.09 -53.71 12.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 58.1 mt -51.1 -60.37 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.9 m -39.7 -59.9 1.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.52 -57.97 4.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -107.64 62.64 0.62 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 3.4 tt -81.63 -42.86 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -55.58 -22.87 24.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -56.58 -34.79 67.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.03 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -141.22 80.92 1.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 18.3 tp -122.08 -71.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.08 80.8 1.96 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -88.33 162.77 16.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 110.315 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 42.2 m 42.34 68.11 2.96 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.4 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 133.56 16.68 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.501 1.79 . . . . 0.0 110.929 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.52 118.19 36.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 110.28 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.351 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 21.3 m . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.1 t -90.25 14.34 12.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 110.047 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.4 t -104.93 -28.44 11.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 110.011 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.3 mm -76.49 -60.81 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 61.4 t -40.96 -59.51 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.1 t-80 -41.16 -60.26 1.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.626 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER -48.84 -60.92 2.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.366 179.932 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -45.38 -28.98 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.353 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.405 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -82.31 56.51 3.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.7 mt -150.74 -57.87 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.04 -41.72 70.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 14.4 tp -63.86 -49.21 73.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -45.58 -50.16 13.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 4.4 ttm105 -50.99 -43.67 60.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 9.6 m-85 -104.55 40.26 1.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 14.2 t-105 -116.94 -64.6 1.29 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -40.35 -54.1 2.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.924 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 11.0 mt -48.44 -54.5 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 20.0 m -53.93 -38.94 65.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -78.03 55.82 1.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.97 -59.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 96.4 mt -60.16 -80.93 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.19 -25.88 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 78.8 t80 -56.92 -40.78 76.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -128.34 58.27 1.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -91.38 -72.53 0.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 mttt -99.04 62.58 1.29 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -143.43 139.46 29.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.344 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.403 ' CG2' ' O ' ' A' ' 29' ' ' THR . 8.7 t -125.86 84.05 61.64 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.125 . . . . 0.0 110.416 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -179.13 4.68 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.457 1.767 . . . . 0.0 111.027 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -94.41 101.98 13.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 110.294 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ptt180 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.993 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 11.9 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.31 12.89 25.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.981 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -103.94 -26.1 12.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 31.2 mm -84.98 -60.92 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.41 ' O ' ' N ' ' A' ' 9' ' ' ALA . 56.1 t -43.06 -61.22 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 2.0 t60 -42.29 -49.3 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.583 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.45 -64.69 0.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -52.27 -23.44 5.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -69.31 -36.87 77.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.1 mm -83.46 -53.7 10.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.484 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 42.1 m -45.14 -42.2 8.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.956 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.412 ' O ' ' N ' ' A' ' 15' ' ' TYR . 15.7 tp -53.66 -61.77 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -40.98 -51.26 3.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -40.18 -41.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . 0.484 ' CD2' ' O ' ' A' ' 11' ' ' SER . 62.1 m-85 -91.12 48.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -114.12 -56.63 2.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 108.006 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -60.62 -51.61 68.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.41 HG22 ' CD1' ' A' ' 22' ' ' ILE . 9.2 mt -49.23 -55.49 3.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.086 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 m -45.61 -49.36 14.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.414 ' C ' ' N ' ' A' ' 22' ' ' ILE . 11.8 tt0 -53.64 -60.09 3.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -44.34 -27.95 0.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.414 ' N ' ' C ' ' A' ' 20' ' ' GLN . 1.2 mp -86.24 -51.45 13.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -44.75 -26.15 0.36 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.263 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . 0.408 ' N ' ' C ' ' A' ' 22' ' ' ILE . 1.4 m-85 -48.63 -37.16 17.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 110.977 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -129.66 75.48 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 10.2 tt -127.06 -62.17 1.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 4.7 ttpm? -128.04 63.5 1.4 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.79 156.25 19.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.474 ' O ' ' CG2' ' A' ' 29' ' ' THR . 11.1 t -129.55 81.3 70.12 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 87.29 1.33 Allowed 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.494 1.786 . . . . 0.0 110.995 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 1.1 mtt180 -149.14 90.07 1.71 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 110.299 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.297 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.8 t -85.87 -14.83 43.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.61 -28.23 67.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.027 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 2.7 mp -78.9 -58.8 3.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.5 t -40.67 -60.25 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.406 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -54.33 -53.13 58.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 109.626 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 26.6 tp -49.95 -49.82 48.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.21 -24.77 4.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -102.17 42.09 1.17 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 42.8 mt -151.52 -55.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.63 60.8 2.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.035 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -155.75 -62.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -49.14 -46.78 45.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -39.81 -52.23 2.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 110.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 93.8 m-85 -75.56 -36.49 60.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.968 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.9 t-105 -44.96 -61.39 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 15.8 t -52.18 -51.57 57.3 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.967 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 66.1 mt -51.25 -64.08 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 14.0 m -41.51 -52.53 3.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.375 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -42.31 -35.09 0.9 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -86.85 52.59 2.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 53.1 mt -147.61 -66.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -73.61 72.67 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -171.07 -39.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.99 42.69 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 23.9 tp -139.36 -71.08 0.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.46 62.23 1.59 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.2 ttt180 -139.84 162.35 35.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.303 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -117.19 80.28 11.86 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 138.32 22.88 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.498 1.789 . . . . 0.0 110.985 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 3.7 mtt-85 -135.85 143.11 44.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 110.296 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.451 1.094 . . . . 0.0 110.327 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.6 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.6 t -86.85 -15.77 38.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 t -91.14 42.73 1.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 0.0 110.019 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 78.4 mt -141.82 -59.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.7 t -40.62 -61.47 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 3.7 t60 -46.39 -59.31 3.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.61 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 18.1 mt -51.02 -53.59 32.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -51.53 -28.67 14.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 108.282 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -90.22 51.78 2.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.9 mm -142.22 -52.76 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.62 -43.54 31.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.042 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.8 tp -60.16 -61.1 2.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -45.96 -51.31 13.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -46.01 3.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 37.9 m-85 -78.69 -36.59 43.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -44.51 -64.61 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 107.992 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 t -49.41 -54.1 19.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.996 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 67.5 mt -45.49 -64.33 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 p -56.25 -36.67 68.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -50.61 -55.47 16.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -88.0 48.24 1.61 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 79.9 mt -145.39 -48.9 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.48 -25.83 68.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.287 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . 0.432 ' O ' ' CZ ' ' A' ' 28' ' ' ARG . 2.3 m-85 -52.24 -45.38 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.999 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -112.26 68.09 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 13.4 tp -142.67 -72.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 15.2 tptt -133.7 70.64 1.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.432 ' CZ ' ' O ' ' A' ' 24' ' ' TYR . 0.0 OUTLIER -95.26 168.75 10.55 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.305 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 8.1 m 61.52 66.35 1.59 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 110.382 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -179.14 4.7 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.531 1.806 . . . . 0.0 110.997 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 79.2 mtt85 -113.32 85.31 2.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 110.301 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.3 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.5 t -85.53 -13.87 47.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -91.66 40.32 1.03 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.035 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 20.5 mt -138.77 -60.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 9' ' ' ALA . 48.5 t -41.18 -59.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.46 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 13.7 t60 -44.64 -51.16 9.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 109.59 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.39 -62.95 1.34 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.4 m -51.57 -27.66 11.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 108.321 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.46 ' CB ' ' O ' ' A' ' 6' ' ' HIS . . . -59.08 -46.69 87.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.4 mp -78.05 -50.42 19.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -70.78 62.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 110.038 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.7 mt -157.68 -61.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -41.25 -53.69 3.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.3 tmt_? -39.45 -42.02 1.05 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.269 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -93.36 47.96 1.28 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 111.015 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 46.0 t-105 -115.41 -68.69 0.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 107.995 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 10.0 t -44.14 -55.07 5.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 3.1 mp -49.18 -62.14 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.8 m -39.2 -53.48 1.88 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.365 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 -77.84 55.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.467 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -178.79 -43.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.6 tt -54.86 -42.94 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 23.9 tt0 -68.07 -25.34 65.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.095 . . . . 0.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . 0.467 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 7.6 t80 -57.04 -38.87 73.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 5.6 m-80 -129.62 73.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tp -118.61 -66.54 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.3 tttt -134.81 62.56 1.64 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.5 mtt85 -103.99 168.85 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.263 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 40.1 m 61.71 66.95 1.41 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.452 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -179.15 4.7 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.434 1.755 . . . . 0.0 111.016 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.5 124.05 44.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 110.266 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.9 mtt85 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.273 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.391 -0.225 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.34 12.83 25.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -104.78 -28.14 11.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.994 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.4 mt -75.24 -60.94 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 66.1 t -41.23 -59.89 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.482 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 2.1 t60 -42.05 -59.0 1.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.544 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.42 -42.99 88.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.2 t -52.94 -27.9 21.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.482 ' CB ' ' O ' ' A' ' 6' ' ' HIS . . . -54.06 -38.32 65.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.5 mp -81.74 -55.4 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.51 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 51.9 m -44.72 -42.76 7.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 tp -56.88 -60.36 3.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -46.52 -52.1 14.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -41.1 -45.17 2.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.276 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . 0.51 ' CD2' ' O ' ' A' ' 11' ' ' SER . 53.1 m-85 -80.74 -31.59 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.3 t-105 -50.75 -56.29 12.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 108.008 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -83.78 53.58 2.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.996 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 7.5 mt -151.85 -57.01 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.335 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -66.82 -36.57 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.3 tp60 -82.82 52.75 2.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -179.59 -38.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.5 tt -64.7 -41.28 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -74.99 -26.4 59.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -66.74 -36.03 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.955 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m-80 -125.89 74.52 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tt -127.18 -69.39 0.75 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt -134.71 63.29 1.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.7 mtp180 -85.48 159.84 19.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.324 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 73.4 p -110.47 159.92 30.43 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 110.398 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 78.75 2.82 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.481 1.78 . . . . 0.0 110.96 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -134.34 147.71 50.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.331 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 11.3 mtm105 . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.297 -179.965 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.6 t . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -88.56 -7.8 55.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.97 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.6 t -97.3 28.86 3.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.001 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.1 mt -137.23 -60.93 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 31.2 t -40.81 -58.94 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.7 t60 -40.28 -51.96 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.442 1.088 . . . . 0.0 109.575 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.426 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.5 OUTLIER -60.01 -46.95 87.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 11.6 t -46.95 -26.91 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 108.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.426 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.11 48.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.252 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 28.1 mm -138.52 -54.27 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -66.29 -42.84 87.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.954 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 15' ' ' TYR . 36.5 mt -62.97 -52.86 61.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -46.02 -34.71 4.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.1 ttt85 -55.18 -38.13 67.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' ILE . 48.3 m-85 -89.51 -24.84 21.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.3 t-105 -49.56 -33.86 16.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.62 35.49 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.979 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.439 ' N ' ' O ' ' A' ' 15' ' ' TYR . 29.1 mt -140.34 -48.81 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -47.64 -36.79 11.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -58.27 -37.09 74.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.416 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -94.2 57.56 2.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.283 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.416 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 7.4 mt -155.74 -61.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -49.27 -25.65 2.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -56.48 -35.67 68.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.973 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -122.09 66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.1 tt -125.14 -64.97 1.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.4 tttt -134.98 68.9 1.46 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.343 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -125.38 168.94 12.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 110.326 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 26.7 m 61.73 70.74 0.83 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 110.455 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 66.11 6.02 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.451 1.764 . . . . 0.0 111.005 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 8.3 ptt85 -103.44 126.59 50.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.326 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 94.9 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.43 -0.211 . . . . 0.0 110.43 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -109.24 -8.84 15.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.572 1.17 . . . . 0.0 109.997 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.7 t -92.8 42.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.996 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 14.7 mm -147.52 -60.3 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 9' ' ' ALA . 51.6 t -43.41 -59.05 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.49 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 44.3 t60 -43.52 -55.37 4.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.573 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 tt -51.58 -60.05 3.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -53.55 -29.22 35.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 108.306 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.49 ' CB ' ' O ' ' A' ' 6' ' ' HIS . . . -59.38 -36.54 75.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 20.8 mt -80.61 -53.75 11.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.4 t -71.97 64.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 110.045 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 6.7 tp -175.4 -68.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -50.05 -50.94 46.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.1 ttm-85 -39.53 -41.9 1.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 40.0 m-85 -96.63 49.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -117.34 -52.99 2.47 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 38.1 t -64.75 -53.9 39.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.015 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 43.9 mt -46.71 -52.81 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.9 p -60.88 -37.11 81.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.397 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -39.38 -56.22 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -56.01 -44.68 78.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.401 ' N ' ' O ' ' A' ' 19' ' ' THR . 40.6 mm -58.75 -51.7 68.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.12 -25.14 68.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -58.58 -39.06 79.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 111.037 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -134.92 72.51 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tt -115.87 -57.04 2.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -95.18 66.05 2.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.09 162.74 32.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 110.33 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 42.2 p -75.75 157.7 83.65 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 110.433 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -179.09 4.63 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.478 1.778 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.33 168.73 12.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.328 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 6.1 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m -91.78 14.26 15.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 17.5 t -104.91 -26.74 12.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.0 mt -83.32 -59.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.34 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 59.4 t -40.68 -56.2 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 35.4 t60 -47.66 -55.57 9.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.629 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.427 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -56.54 -65.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.6 m -45.17 -27.77 0.66 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 108.299 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.427 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.26 56.03 3.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 25.3 mm -144.43 -50.85 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.579 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 0.5 OUTLIER -71.68 -42.92 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.956 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 11.3 tp -57.43 -61.51 2.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.41 -49.72 24.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -44.97 -47.32 11.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 110.286 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . 0.579 ' CD2' ' O ' ' A' ' 11' ' ' SER . 31.4 m-85 -78.23 -33.32 49.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 110.967 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.2 t-105 -48.7 -39.07 23.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 108.01 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.93 36.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 15' ' ' TYR . 62.9 mt -144.69 -59.86 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.423 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.7 m -44.81 -58.18 3.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.386 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 34.1 mm-40 -40.96 -61.8 0.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 110.292 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -40.59 -37.42 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.423 ' N ' ' O ' ' A' ' 19' ' ' THR . 5.8 mt -81.77 -56.27 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.18 -26.6 0.5 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.0 m-85 -67.29 -43.43 81.77 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.956 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -133.93 73.93 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.6 tt -112.08 -68.88 0.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.28 59.01 0.96 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.77 165.01 15.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 36.9 m 62.58 85.93 0.16 Allowed Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.381 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 92.16 1.0 Allowed 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.478 1.778 . . . . 0.0 111.016 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.82 151.23 52.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.6 m . . . . . 0 N--CA 1.454 -0.233 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 92.2 p -89.74 15.01 10.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.6 t -102.56 -29.78 11.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 19.7 mm -76.41 -58.43 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' ALA . 76.8 t -45.59 -53.37 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -47.08 -61.54 1.84 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.624 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -49.36 -51.79 32.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 65.8 m -57.82 -30.08 65.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.588 1.18 . . . . 0.0 108.293 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -96.07 38.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 26.6 mt -141.05 -49.14 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.7 t -69.12 -44.22 72.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.999 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 67.3 mt -59.76 -46.47 89.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.18 -57.82 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.57 -45.88 2.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 41.4 m-85 -93.5 48.17 1.29 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 43.6 t-105 -112.46 -60.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.2 t -55.79 -53.79 52.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.132 . . . . 0.0 110.0 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 4.3 mt -40.65 -60.53 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.33 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.5 m -58.76 -45.74 89.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.385 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -80.8 56.35 2.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 110.297 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.05 -45.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 66.5 mt -67.69 -61.46 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.2 -21.54 3.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -60.77 -36.36 78.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 110.968 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -144.64 82.49 1.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.82 -57.54 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 8.7 pttt -116.41 61.82 0.72 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -135.51 125.29 25.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 110.249 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 59.6 p 39.4 65.94 3.21 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 110.418 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 132.09 15.05 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.497 1.788 . . . . 0.0 111.033 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.2 85.46 2.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.264 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 25.0 mtm180 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.274 179.996 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 7.8 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 95.5 p -86.81 -10.11 54.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.3 t -93.35 40.13 1.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 110.036 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 86.4 mt -140.38 -60.94 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 9' ' ' ALA . 47.9 t -40.99 -61.6 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.496 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 46.8 t60 -40.1 -55.02 2.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.617 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.81 -54.82 42.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -52.65 -27.38 16.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 108.261 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 6' ' ' HIS . . . -58.51 -43.66 89.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.9 mp -75.24 -53.94 15.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.5 p -73.74 62.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.036 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.7 tp -176.89 -63.11 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -40.68 -40.64 1.34 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.274 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 44.5 ttt180 -51.08 -71.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 68.4 m-85 -64.59 -38.58 91.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.15 -52.57 7.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 107.994 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -39.92 -50.49 2.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.5 mm -52.89 -56.15 8.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 54.0 m -45.15 -46.77 12.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.408 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -42.56 -47.63 5.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -98.09 54.99 1.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 25.5 mm -147.34 -64.15 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 109.299 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 -75.65 62.55 1.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -167.13 -42.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 36.5 m120 -104.55 51.59 0.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.4 mt -136.02 -64.6 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.5 mttt -113.87 67.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 27.1 ptt180 -112.51 157.59 20.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 8.7 t -153.31 66.08 5.74 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.38 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -179.28 4.84 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.485 1.781 . . . . 0.0 110.993 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 15.1 mtm180 -113.45 137.41 51.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.308 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 110.309 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 27.3 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.38 -0.23 . . . . 0.0 110.38 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 m -85.08 -14.7 46.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 110.028 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 26.2 t -71.77 -29.01 64.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.0 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 34.5 mm -77.85 -58.31 4.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.428 ' O ' ' N ' ' A' ' 9' ' ' ALA . 40.3 t -40.77 -58.5 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -41.7 -63.62 0.69 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.581 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 tp -47.42 -64.11 0.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -48.3 -26.85 2.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.428 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -84.21 51.53 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.0 mm -140.77 -52.3 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.314 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 t -73.18 -43.17 61.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 28.5 tp -60.69 -59.97 4.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -42.75 -45.96 4.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.34 -50.59 16.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -77.32 -33.31 55.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -46.56 -61.43 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.97 -59.41 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.4 ' O ' ' N ' ' A' ' 21' ' ' ALA . 29.7 mm -45.63 -60.98 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 21.2 m -41.36 -55.7 2.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 110.356 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 94.0 mt-30 -47.07 -39.5 13.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 110.278 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.462 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -89.19 49.92 1.85 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.462 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 15.5 mt -155.66 -54.64 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.6 -26.63 1.54 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.5 m-85 -63.67 -49.36 73.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -100.48 61.02 1.02 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.9 tp -144.97 -69.34 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.99 68.28 1.47 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.9 ptt180 -109.15 -178.44 3.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.299 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.48 ' O ' ' CG2' ' A' ' 29' ' ' THR . 13.7 t -116.61 88.32 24.2 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 110.373 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 158.18 42.57 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.437 1.756 . . . . 0.0 111.045 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -105.13 129.87 53.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.423 1.077 . . . . 0.0 110.302 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 6.4 ttt180 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.0 110.309 179.989 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' THR . . . . . 0.456 ' CA ' HD12 ' A' ' 4' ' ' ILE . 16.2 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.9 p -86.81 -14.53 41.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.007 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -92.26 33.98 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.456 HD12 ' CA ' ' A' ' 1' ' ' THR . 5.6 mt -131.04 -60.34 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.426 ' O ' ' N ' ' A' ' 8' ' ' CYS . 43.2 t -40.62 -59.66 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . 15.7 t60 -40.83 -61.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.608 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -51.85 -38.71 57.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.426 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.1 OUTLIER -66.74 -27.69 67.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 108.279 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -92.13 51.12 1.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 32.4 mt -149.92 -48.95 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 30.4 t -42.72 -44.19 4.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' TYR . 1.8 pp -62.39 -54.48 39.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 35.7 t70 -42.52 -41.22 2.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -55.53 -44.68 76.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 12' ' ' LEU . 55.6 m-85 -80.95 -32.15 34.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.138 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.9 t-105 -44.56 -66.5 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.01 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.73 -56.18 1.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 109.996 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.0 mm -46.3 -56.92 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.361 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -51.95 -54.64 27.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 0.0 110.384 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.459 ' HG3' ' CE2' ' A' ' 24' ' ' TYR . 9.5 tp60 -52.88 -56.21 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -41.33 -32.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 11.9 mt -82.64 -45.92 19.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 20' ' ' GLN . 23.1 mm-40 -55.26 -26.75 41.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 110.26 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . 0.459 ' CE2' ' HG3' ' A' ' 20' ' ' GLN . 3.6 m-85 -59.98 -44.76 94.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 111.028 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -134.98 80.19 1.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.94 -65.36 1.18 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 4.7 tttt -123.72 77.61 1.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.2 mtp180 -84.99 168.85 14.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 110.344 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 8.5 m 61.48 66.08 1.66 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 110.395 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -179.13 4.69 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.488 1.783 . . . . 0.0 110.981 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 2.8 mtm180 -109.25 86.97 2.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.269 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 37.8 mtt180 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 110.304 179.988 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 22.9 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.8 m -85.48 -15.06 44.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.117 . . . . 0.0 110.006 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.56 25.72 3.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 0.0 110.024 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 9.5 mt -123.83 -62.49 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 62.2 t -43.17 -59.13 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 57.7 t60 -40.47 -43.3 1.8 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.603 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 10' ' ' ILE . 1.0 OUTLIER -59.32 -68.2 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -50.09 -28.81 7.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -62.7 -38.4 90.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 mt -79.04 -53.52 13.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 66.9 m -41.6 -41.25 2.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.999 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -94.39 58.38 2.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -148.73 -48.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.353 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.3 -40.93 5.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -82.19 -35.35 28.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 110.973 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -44.54 -58.85 2.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 0.0 108.017 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 7.1 t -48.75 -62.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 110.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 57.3 mt -45.05 -58.88 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -43.9 -39.97 4.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 7.5 tt0 -79.88 54.15 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.295 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . 171.98 42.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 94.2 mt -141.96 -60.72 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -72.7 64.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -161.52 -45.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -116.6 39.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 12.6 tp -137.5 -62.03 0.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.5 tttp -123.07 69.65 1.0 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.264 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.79 168.55 11.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 110.271 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.487 ' O ' ' CG2' ' A' ' 29' ' ' THR . 12.7 t -136.44 87.87 21.23 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.383 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 173.57 14.27 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.417 1.746 . . . . 0.0 110.99 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.08 168.83 23.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.312 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.7 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.6 m -85.07 -15.48 43.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 110.008 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.81 30.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 5.0 mt -137.16 -60.94 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.075 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -43.67 -60.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 17.4 t60 -42.94 -53.99 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.613 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 10' ' ' ILE . 2.3 tt -49.64 -65.89 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -51.17 -29.1 12.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 108.343 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -65.99 -35.19 79.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.435 ' N ' ' O ' ' A' ' 7' ' ' LEU . 36.2 mm -79.57 -47.77 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 14' ' ' ARG . 0.5 OUTLIER -39.66 -81.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.998 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.1 pp -40.43 -47.88 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -44.14 -50.04 8.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 11' ' ' SER . 12.7 ttt-85 -42.5 -52.6 4.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 110.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 87.5 m-85 -75.57 -36.33 60.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.935 -179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.2 t-105 -44.51 -56.75 4.05 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.27 -45.67 87.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 109.996 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 84.4 mt -50.52 -67.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.262 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 63.6 p -43.15 -47.2 6.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 110.362 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -79.69 54.88 1.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -166.79 -50.64 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.122 . . . . 0.0 109.292 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 95.8 mt -54.16 -66.12 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -85.15 -25.97 27.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -67.89 -24.23 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -137.45 76.8 1.6 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.17 -60.78 0.72 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.69 75.6 1.59 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -124.83 167.61 14.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 25.6 m -123.87 78.49 57.55 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 110.381 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -179.0 4.55 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.486 1.782 . . . . 0.0 111.045 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . 0.402 ' HG3' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -132.89 140.61 47.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.402 ' N ' ' HG3' ' A' ' 31' ' ' ARG . 13.9 mtm180 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.4 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.358 -0.238 . . . . 0.0 110.358 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.1 m -109.58 -14.25 14.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -94.39 -28.14 15.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.022 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 40.2 mm -78.45 -64.02 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.358 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 46.6 t -40.66 -59.79 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.411 ' O ' ' N ' ' A' ' 9' ' ' ALA . 1.2 t60 -40.58 -54.15 2.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.61 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -50.75 -47.26 59.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.5 OUTLIER -51.3 -23.59 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 108.345 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.411 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -109.37 41.56 1.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 68.2 mt -148.53 -48.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.56 -41.55 54.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 13' ' ' ASP . 6.2 tp -73.39 -58.87 3.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 12' ' ' LEU . 1.1 m-20 -40.53 -46.7 2.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.05 -69.94 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 -67.97 -41.51 82.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.974 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.446 ' O ' ' N ' ' A' ' 19' ' ' THR . 0.1 OUTLIER -45.3 -56.64 4.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 108.017 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' TRP . 35.7 t -39.42 -39.33 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.458 HG21 ' CD1' ' A' ' 22' ' ' ILE . 44.8 mt -75.58 -46.54 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' TRP . 13.1 m -51.19 -42.98 61.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.102 . . . . 0.0 110.414 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.69 47.3 1.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 110.293 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -175.95 36.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.087 . . . . 0.0 109.34 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.458 ' CD1' HG21 ' A' ' 18' ' ' ILE . 81.5 mt -136.46 -68.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -52.11 -21.85 3.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.125 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 44.2 t80 -59.94 -35.27 74.57 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.135 . . . . 0.0 111.031 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -143.73 82.45 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 tp -127.75 -63.2 1.04 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -132.4 64.17 1.61 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.05 167.74 11.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 75.4 p 41.32 74.69 0.7 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 110.433 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 63.85 5.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.5 1.789 . . . . 0.0 111.045 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.9 113.7 22.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.273 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 110.301 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.5 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.1 t -86.59 -15.21 40.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.01 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -88.88 42.39 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.008 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.414 ' O ' ' N ' ' A' ' 7' ' ' LEU . 35.9 mm -145.16 -60.33 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.343 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 76.6 t -42.91 -58.23 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 31.6 t60 -44.34 -39.66 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER -73.97 -40.84 62.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 42.8 m -64.5 -29.13 70.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 108.228 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -53.15 -33.18 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.4 mp -83.0 -57.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.3 p -74.68 64.53 1.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.021 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -174.04 -57.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -46.83 -52.42 14.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -38.99 -40.74 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 65.0 m-85 -90.17 47.56 1.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.1 t-105 -118.84 -66.44 1.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 107.997 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ILE . 38.1 t -43.51 -62.88 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.043 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' SER . 2.7 mp -40.66 -57.65 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.26 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 17.9 m -51.17 -59.12 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.427 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -39.85 -56.27 1.81 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.284 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.446 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -44.01 -52.32 7.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 7.9 mt -62.38 -57.19 13.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -46.39 -25.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.363 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . 0.446 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 2.5 t80 -61.8 -41.57 97.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -138.84 78.9 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.7 tt -118.54 -57.93 2.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt -107.55 67.92 0.7 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.469 1.106 . . . . 0.0 109.262 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 53.8 ttt-85 -143.13 150.78 39.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.33 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 5.8 m -123.75 87.35 52.66 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -179.08 4.64 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.444 1.76 . . . . 0.0 111.021 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.25 136.1 53.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 13.3 mtt-85 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 110.296 179.981 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.6 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.432 -0.21 . . . . 0.0 110.432 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -112.94 -15.88 12.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.978 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.9 t -104.98 20.4 18.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.005 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 17.3 mm -128.89 -54.97 1.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 53.1 t -44.35 -51.34 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.42 ' O ' ' N ' ' A' ' 9' ' ' ALA . 12.9 t60 -48.81 -64.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.58 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -49.45 -48.7 47.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -25.97 3.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 108.26 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -93.15 43.43 1.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 57.6 mt -149.56 -58.59 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.5 -42.33 70.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.2 tp -63.41 -53.71 48.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -42.92 -48.99 5.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -36.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.137 . . . . 0.0 110.332 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -94.15 49.17 1.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 49.7 t-105 -123.63 -66.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.945 -1.131 . . . . 0.0 107.945 -179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 14.4 t -48.6 -46.5 39.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.03 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 49.9 mm -54.94 -52.36 44.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 22' ' ' ILE . 10.7 m -55.57 -50.9 68.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 24' ' ' TYR . 1.3 mt-30 -41.48 -51.27 3.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -52.28 -43.6 64.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 19' ' ' THR . 22.9 mm -60.55 -49.46 84.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -68.34 -22.04 64.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . 0.426 ' N ' ' O ' ' A' ' 20' ' ' GLN . 4.6 t80 -64.55 -33.58 76.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.12 . . . . 0.0 111.049 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -143.5 82.27 1.73 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.2 tp -129.81 -66.34 0.8 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.2 ttpp -98.03 62.04 1.54 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -142.44 168.21 20.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 110.271 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 24.2 m -116.26 87.29 19.43 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 110.424 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 179.77 5.77 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.461 1.769 . . . . 0.0 110.969 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -155.0 107.87 2.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.303 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.7 p . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -112.4 -15.67 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.006 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.83 25.8 9.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.979 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.5 mp -138.57 -50.37 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 9' ' ' ALA . 55.7 t -52.84 -58.86 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.9 t60 -42.97 -46.62 5.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.573 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.51 -67.02 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.14 -24.76 4.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -65.75 -37.22 85.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 58.9 mt -78.72 -51.21 17.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 24.3 t -76.03 64.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.1 mt -163.93 -54.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ASP . . . . . 0.428 ' O ' ' N ' ' A' ' 16' ' ' TRP . 0.8 OUTLIER -74.92 -39.43 61.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.2 tmt_? -47.74 -29.02 2.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.28 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 88.3 m-85 -79.27 -31.58 43.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.933 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.428 ' N ' ' O ' ' A' ' 13' ' ' ASP . 42.4 t-105 -44.28 -66.32 0.4 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 107.991 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 m -49.36 -57.48 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.002 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 27.2 mm -42.31 -60.03 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.0 m -42.73 -57.81 2.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.108 . . . . 0.0 110.354 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -48.35 -56.74 7.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -106.69 63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 tt -76.23 -40.91 36.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -24.49 50.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.319 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 81.1 t80 -56.41 -37.95 70.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -141.51 82.28 1.81 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.406 1.067 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.4 tp -121.27 -66.29 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -115.59 75.18 0.93 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -142.88 114.59 8.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.333 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 59.6 p -142.62 158.28 60.4 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 176.34 10.02 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.467 1.772 . . . . 0.0 110.975 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 16.4 mtm-85 -119.12 115.81 25.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.304 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 25.2 ttp180 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.293 -179.988 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.441 HG23 ' N ' ' A' ' 2' ' ' SER . 8.1 t . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.442 -0.207 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' SER . . . . . 0.441 ' N ' HG23 ' A' ' 1' ' ' THR . 24.1 t -88.77 -15.38 34.83 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 110.031 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -91.11 36.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.103 . . . . 0.0 109.993 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 12.5 mt -134.55 -64.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 70.0 t -41.31 -58.27 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.682 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 11.2 t60 -40.99 -48.86 3.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.482 1.114 . . . . 0.0 109.595 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 10' ' ' ILE . 0.4 OUTLIER -64.89 -53.21 50.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -50.49 -29.06 9.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.499 1.124 . . . . 0.0 108.298 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.682 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -62.15 -37.56 85.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.404 ' N ' ' O ' ' A' ' 7' ' ' LEU . 38.2 mm -78.82 -60.63 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 96.2 p -75.05 64.61 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.987 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 15' ' ' TYR . 9.7 tp -159.3 -60.62 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -40.72 -47.91 2.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -42.07 -41.88 2.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 12' ' ' LEU . 30.4 m-85 -105.0 47.37 0.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 37.8 t-105 -121.05 -69.13 0.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 108.012 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.09 -53.71 12.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 58.1 mt -51.1 -60.37 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.9 m -39.7 -59.9 1.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.52 -57.97 4.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -107.64 62.64 0.62 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 3.4 tt -81.63 -42.86 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLU . . . . . 0.428 ' OE1' HD22 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -55.58 -22.87 24.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -56.58 -34.79 67.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.03 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -141.22 80.92 1.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.428 HD22 ' OE1' ' A' ' 23' ' ' GLU . 18.3 tp -122.08 -71.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 21.3 m . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.1 t -90.25 14.34 12.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 110.047 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.4 t -104.93 -28.44 11.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 110.011 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.3 mm -76.49 -60.81 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 61.4 t -40.96 -59.51 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.596 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 16.1 t-80 -41.16 -60.26 1.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.626 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER -48.84 -60.92 2.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.366 179.932 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -45.38 -28.98 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.353 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.596 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -82.31 56.51 3.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.7 mt -150.74 -57.87 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.04 -41.72 70.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 14.4 tp -63.86 -49.21 73.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -45.58 -50.16 13.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 4.4 ttm105 -50.99 -43.67 60.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 9.6 m-85 -104.55 40.26 1.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 14.2 t-105 -116.94 -64.6 1.29 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -40.35 -54.1 2.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.924 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 11.0 mt -48.44 -54.5 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 20.0 m -53.93 -38.94 65.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -78.03 55.82 1.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.97 -59.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 96.4 mt -60.16 -80.93 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.19 -25.88 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 78.8 t80 -56.92 -40.78 76.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -128.34 58.27 1.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.491 HD22 ' HA ' ' A' ' 26' ' ' LEU . 0.2 OUTLIER -91.38 -72.53 0.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 mttt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.967 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 11.9 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.31 12.89 25.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.981 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -103.94 -26.1 12.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 31.2 mm -84.98 -60.92 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.41 ' O ' ' N ' ' A' ' 9' ' ' ALA . 56.1 t -43.06 -61.22 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.801 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 2.0 t60 -42.29 -49.3 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.583 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.45 -64.69 0.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -52.27 -23.44 5.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.801 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -69.31 -36.87 77.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.1 mm -83.46 -53.7 10.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.484 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 42.1 m -45.14 -42.2 8.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.956 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.412 ' O ' ' N ' ' A' ' 15' ' ' TYR . 15.7 tp -53.66 -61.77 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -40.98 -51.26 3.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -40.18 -41.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' TYR . . . . . 0.484 ' CD2' ' O ' ' A' ' 11' ' ' SER . 62.1 m-85 -91.12 48.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -114.12 -56.63 2.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 108.006 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -60.62 -51.61 68.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.653 ' O ' HD12 ' A' ' 22' ' ' ILE . 9.2 mt -49.23 -55.49 3.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.086 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 m -45.61 -49.36 14.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.414 ' C ' ' N ' ' A' ' 22' ' ' ILE . 11.8 tt0 -53.64 -60.09 3.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -44.34 -27.95 0.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.653 HD12 ' O ' ' A' ' 18' ' ' ILE . 1.2 mp -86.24 -51.45 13.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLU . . . . . 0.589 ' OE2' HD13 ' A' ' 26' ' ' LEU . 3.1 mm-40 -44.75 -26.15 0.36 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' TYR . . . . . 0.408 ' N ' ' C ' ' A' ' 22' ' ' ILE . 1.4 m-85 -48.63 -37.16 17.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 110.977 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -129.66 75.48 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.589 HD13 ' OE2' ' A' ' 23' ' ' GLU . 10.2 tt -127.06 -62.17 1.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.43 ' HB2' HD23 ' A' ' 26' ' ' LEU . 4.7 ttpm? . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.8 t -85.87 -14.83 43.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.61 -28.23 67.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.027 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 2.7 mp -78.9 -58.8 3.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.5 t -40.67 -60.25 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.406 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -54.33 -53.13 58.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 109.626 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 26.6 tp -49.95 -49.82 48.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.21 -24.77 4.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -102.17 42.09 1.17 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 42.8 mt -151.52 -55.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.63 60.8 2.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.035 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.46 HD22 ' HA ' ' A' ' 12' ' ' LEU . 0.2 OUTLIER -155.75 -62.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -49.14 -46.78 45.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -39.81 -52.23 2.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 110.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' TYR . . . . . 0.543 ' HA ' HD12 ' A' ' 18' ' ' ILE . 93.8 m-85 -75.56 -36.49 60.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.968 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.9 t-105 -44.96 -61.39 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 15.8 t -52.18 -51.57 57.3 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.967 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.543 HD12 ' HA ' ' A' ' 15' ' ' TYR . 66.1 mt -51.25 -64.08 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.463 ' HA ' HD12 ' A' ' 22' ' ' ILE . 14.0 m -41.51 -52.53 3.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.375 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -42.31 -35.09 0.9 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -86.85 52.59 2.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.463 HD12 ' HA ' ' A' ' 19' ' ' THR . 53.1 mt -147.61 -66.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -73.61 72.67 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -171.07 -39.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.99 42.69 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 23.9 tp -139.36 -71.08 0.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.6 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.6 t -86.85 -15.77 38.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 t -91.14 42.73 1.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 0.0 110.019 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 78.4 mt -141.82 -59.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.7 t -40.62 -61.47 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 3.7 t60 -46.39 -59.31 3.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.61 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 18.1 mt -51.02 -53.59 32.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -51.53 -28.67 14.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 108.282 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -90.22 51.78 2.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.9 mm -142.22 -52.76 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.62 -43.54 31.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.042 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.8 tp -60.16 -61.1 2.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -45.96 -51.31 13.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -46.01 3.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 37.9 m-85 -78.69 -36.59 43.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -44.51 -64.61 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 107.992 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 t -49.41 -54.1 19.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.996 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 67.5 mt -45.49 -64.33 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 p -56.25 -36.67 68.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -50.61 -55.47 16.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -88.0 48.24 1.61 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 79.9 mt -145.39 -48.9 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.48 -25.83 68.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.287 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -52.24 -45.38 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.999 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -112.26 68.09 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 13.4 tp -142.67 -72.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 15.2 tptt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.97 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.3 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.5 t -85.53 -13.87 47.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -91.66 40.32 1.03 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.035 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 20.5 mt -138.77 -60.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 9' ' ' ALA . 48.5 t -41.18 -59.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.873 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 13.7 t60 -44.64 -51.16 9.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 109.59 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.39 -62.95 1.34 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.4 m -51.57 -27.66 11.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 108.321 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.873 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -59.08 -46.69 87.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.775 HD12 ' O ' ' A' ' 6' ' ' HIS . 3.4 mp -78.05 -50.42 19.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -70.78 62.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 110.038 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.7 mt -157.68 -61.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -41.25 -53.69 3.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.3 tmt_? -39.45 -42.02 1.05 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.269 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -93.36 47.96 1.28 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 111.015 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 46.0 t-105 -115.41 -68.69 0.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 107.995 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 10.0 t -44.14 -55.07 5.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 3.1 mp -49.18 -62.14 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.8 m -39.2 -53.48 1.88 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.365 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 -77.84 55.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.467 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -178.79 -43.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.6 tt -54.86 -42.94 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 23.9 tt0 -68.07 -25.34 65.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.095 . . . . 0.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' TYR . . . . . 0.467 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 7.6 t80 -57.04 -38.87 73.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 5.6 m-80 -129.62 73.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tp -118.61 -66.54 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.3 tttt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.968 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.391 -0.225 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.34 12.83 25.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -104.78 -28.14 11.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.994 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.4 mt -75.24 -60.94 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 66.1 t -41.23 -59.89 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.654 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 2.1 t60 -42.05 -59.0 1.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.544 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.42 -42.99 88.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.2 t -52.94 -27.9 21.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.654 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -54.06 -38.32 65.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.5 mp -81.74 -55.4 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.51 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 51.9 m -44.72 -42.76 7.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 tp -56.88 -60.36 3.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -46.52 -52.1 14.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -41.1 -45.17 2.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.276 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' TYR . . . . . 0.51 ' CD2' ' O ' ' A' ' 11' ' ' SER . 53.1 m-85 -80.74 -31.59 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.3 t-105 -50.75 -56.29 12.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 108.008 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -83.78 53.58 2.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.996 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 7.5 mt -151.85 -57.01 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.335 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -66.82 -36.57 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.4 ' O ' ' HB2' ' A' ' 21' ' ' ALA . 6.3 tp60 -82.82 52.75 2.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.4 ' HB2' ' O ' ' A' ' 20' ' ' GLN . . . -179.59 -38.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.5 tt -64.7 -41.28 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -74.99 -26.4 59.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -66.74 -36.03 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.955 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m-80 -125.89 74.52 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tt -127.18 -69.39 0.75 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.964 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.6 t . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -88.56 -7.8 55.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.97 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.6 t -97.3 28.86 3.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.001 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.1 mt -137.23 -60.93 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 31.2 t -40.81 -58.94 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.417 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 5.7 t60 -40.28 -51.96 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.442 1.088 . . . . 0.0 109.575 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.426 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.5 OUTLIER -60.01 -46.95 87.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 11.6 t -46.95 -26.91 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 108.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.426 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.11 48.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.252 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 28.1 mm -138.52 -54.27 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -66.29 -42.84 87.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.954 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 15' ' ' TYR . 36.5 mt -62.97 -52.86 61.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -46.02 -34.71 4.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.1 ttt85 -55.18 -38.13 67.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' TYR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' ILE . 48.3 m-85 -89.51 -24.84 21.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.3 t-105 -49.56 -33.86 16.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.62 35.49 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.979 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.439 ' N ' ' O ' ' A' ' 15' ' ' TYR . 29.1 mt -140.34 -48.81 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -47.64 -36.79 11.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -58.27 -37.09 74.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.416 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -94.2 57.56 2.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.283 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.416 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 7.4 mt -155.74 -61.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLU . . . . . 0.605 ' OE1' HD13 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -49.27 -25.65 2.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -56.48 -35.67 68.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.973 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -122.09 66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.605 HD13 ' OE1' ' A' ' 23' ' ' GLU . 3.1 tt -125.14 -64.97 1.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.4 tttt . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.343 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 94.9 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.43 -0.211 . . . . 0.0 110.43 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -109.24 -8.84 15.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.572 1.17 . . . . 0.0 109.997 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.7 t -92.8 42.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.996 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.433 HD13 ' HA ' ' A' ' 4' ' ' ILE . 14.7 mm -147.52 -60.3 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 9' ' ' ALA . 51.6 t -43.41 -59.05 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.86 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 44.3 t60 -43.52 -55.37 4.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.573 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 tt -51.58 -60.05 3.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -53.55 -29.22 35.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 108.306 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.86 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -59.38 -36.54 75.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 20.8 mt -80.61 -53.75 11.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.4 t -71.97 64.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 110.045 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 6.7 tp -175.4 -68.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -50.05 -50.94 46.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.1 ttm-85 -39.53 -41.9 1.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 40.0 m-85 -96.63 49.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -117.34 -52.99 2.47 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 38.1 t -64.75 -53.9 39.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.015 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 43.9 mt -46.71 -52.81 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.9 p -60.88 -37.11 81.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.397 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -39.38 -56.22 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -56.01 -44.68 78.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.401 ' N ' ' O ' ' A' ' 19' ' ' THR . 40.6 mm -58.75 -51.7 68.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.12 -25.14 68.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -58.58 -39.06 79.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 111.037 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -134.92 72.51 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tt -115.87 -57.04 2.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 6.1 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m -91.78 14.26 15.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 17.5 t -104.91 -26.74 12.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.0 mt -83.32 -59.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.34 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 59.4 t -40.68 -56.2 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 35.4 t60 -47.66 -55.57 9.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.629 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.427 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -56.54 -65.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.6 m -45.17 -27.77 0.66 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 108.299 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.427 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.26 56.03 3.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 25.3 mm -144.43 -50.85 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.579 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 0.5 OUTLIER -71.68 -42.92 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.956 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 11.3 tp -57.43 -61.51 2.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.41 -49.72 24.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -44.97 -47.32 11.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 110.286 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' TYR . . . . . 0.579 ' CD2' ' O ' ' A' ' 11' ' ' SER . 31.4 m-85 -78.23 -33.32 49.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 110.967 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.2 t-105 -48.7 -39.07 23.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 108.01 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.93 36.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 15' ' ' TYR . 62.9 mt -144.69 -59.86 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.423 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.7 m -44.81 -58.18 3.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.386 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 34.1 mm-40 -40.96 -61.8 0.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 110.292 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -40.59 -37.42 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.867 HG22 HD12 ' A' ' 26' ' ' LEU . 5.8 mt -81.77 -56.27 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.18 -26.6 0.5 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.0 m-85 -67.29 -43.43 81.77 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.956 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -133.93 73.93 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.867 HD12 HG22 ' A' ' 22' ' ' ILE . 1.6 tt -112.08 -68.88 0.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.6 m . . . . . 0 N--CA 1.454 -0.233 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 92.2 p -89.74 15.01 10.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.6 t -102.56 -29.78 11.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 19.7 mm -76.41 -58.43 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' ALA . 76.8 t -45.59 -53.37 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -47.08 -61.54 1.84 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.624 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -49.36 -51.79 32.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 65.8 m -57.82 -30.08 65.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.588 1.18 . . . . 0.0 108.293 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -96.07 38.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 26.6 mt -141.05 -49.14 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.7 t -69.12 -44.22 72.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.999 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 67.3 mt -59.76 -46.47 89.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.18 -57.82 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.57 -45.88 2.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 41.4 m-85 -93.5 48.17 1.29 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 43.6 t-105 -112.46 -60.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.2 t -55.79 -53.79 52.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.132 . . . . 0.0 110.0 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 4.3 mt -40.65 -60.53 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.33 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.5 m -58.76 -45.74 89.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.385 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -80.8 56.35 2.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 110.297 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.05 -45.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 66.5 mt -67.69 -61.46 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.2 -21.54 3.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -60.77 -36.36 78.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 110.968 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -144.64 82.49 1.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.82 -57.54 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 8.7 pttt . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.959 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 7.8 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 95.5 p -86.81 -10.11 54.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.3 t -93.35 40.13 1.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 110.036 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 86.4 mt -140.38 -60.94 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 9' ' ' ALA . 47.9 t -40.99 -61.6 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.848 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 46.8 t60 -40.1 -55.02 2.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.617 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.81 -54.82 42.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -52.65 -27.38 16.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 108.261 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.848 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -58.51 -43.66 89.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.535 HD12 ' O ' ' A' ' 6' ' ' HIS . 3.9 mp -75.24 -53.94 15.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.5 p -73.74 62.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.036 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.7 tp -176.89 -63.11 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -40.68 -40.64 1.34 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.274 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 44.5 ttt180 -51.08 -71.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 68.4 m-85 -64.59 -38.58 91.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.15 -52.57 7.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 107.994 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -39.92 -50.49 2.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.5 mm -52.89 -56.15 8.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 54.0 m -45.15 -46.77 12.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.408 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -42.56 -47.63 5.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -98.09 54.99 1.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.408 HD13 ' HA ' ' A' ' 22' ' ' ILE . 25.5 mm -147.34 -64.15 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 -75.65 62.55 1.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -167.13 -42.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 36.5 m120 -104.55 51.59 0.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.4 mt -136.02 -64.6 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.5 mttt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.94 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.509 HG22 ' O ' ' A' ' 1' ' ' THR . 27.3 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.38 -0.23 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 m -85.08 -14.7 46.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 110.028 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 26.2 t -71.77 -29.01 64.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.0 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 34.5 mm -77.85 -58.31 4.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.428 ' O ' ' N ' ' A' ' 9' ' ' ALA . 40.3 t -40.77 -58.5 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.563 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 1.4 t-80 -41.7 -63.62 0.69 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.581 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 tp -47.42 -64.11 0.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -48.3 -26.85 2.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.563 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -84.21 51.53 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.0 mm -140.77 -52.3 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.314 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 t -73.18 -43.17 61.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 28.5 tp -60.69 -59.97 4.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -42.75 -45.96 4.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.34 -50.59 16.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -77.32 -33.31 55.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -46.56 -61.43 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.97 -59.41 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 29.7 mm -45.63 -60.98 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 21.2 m -41.36 -55.7 2.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 110.356 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 94.0 mt-30 -47.07 -39.5 13.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 110.278 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.462 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -89.19 49.92 1.85 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.462 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 15.5 mt -155.66 -54.64 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.6 -26.63 1.54 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.5 m-85 -63.67 -49.36 73.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ASN . . . . . 0.409 ' ND2' ' O ' ' A' ' 25' ' ' ASN . 3.4 p-10 -100.48 61.02 1.02 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.9 tp -144.97 -69.34 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.429 ' CA ' HD12 ' A' ' 4' ' ' ILE . 16.2 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.9 p -86.81 -14.53 41.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.007 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -92.26 33.98 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.429 HD12 ' CA ' ' A' ' 1' ' ' THR . 5.6 mt -131.04 -60.34 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.426 ' O ' ' N ' ' A' ' 8' ' ' CYS . 43.2 t -40.62 -59.66 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . 15.7 t60 -40.83 -61.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.608 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -51.85 -38.71 57.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.426 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.1 OUTLIER -66.74 -27.69 67.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 108.279 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -92.13 51.12 1.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 32.4 mt -149.92 -48.95 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 30.4 t -42.72 -44.19 4.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' TYR . 1.8 pp -62.39 -54.48 39.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ASP . . . . . 0.407 ' N ' HD12 ' A' ' 12' ' ' LEU . 35.7 t70 -42.52 -41.22 2.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -55.53 -44.68 76.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 12' ' ' LEU . 55.6 m-85 -80.95 -32.15 34.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.138 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.9 t-105 -44.56 -66.5 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.01 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.73 -56.18 1.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 109.996 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.0 mm -46.3 -56.92 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.361 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -51.95 -54.64 27.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 0.0 110.384 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.459 ' HG3' ' CE2' ' A' ' 24' ' ' TYR . 9.5 tp60 -52.88 -56.21 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -41.33 -32.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 11.9 mt -82.64 -45.92 19.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 20' ' ' GLN . 23.1 mm-40 -55.26 -26.75 41.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 110.26 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' TYR . . . . . 0.459 ' CE2' ' HG3' ' A' ' 20' ' ' GLN . 3.6 m-85 -59.98 -44.76 94.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 111.028 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -134.98 80.19 1.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.94 -65.36 1.18 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 4.7 tttt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.975 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 22.9 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.8 m -85.48 -15.06 44.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.117 . . . . 0.0 110.006 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.56 25.72 3.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 0.0 110.024 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 9.5 mt -123.83 -62.49 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 62.2 t -43.17 -59.13 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.646 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 57.7 t60 -40.47 -43.3 1.8 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.603 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 10' ' ' ILE . 1.0 OUTLIER -59.32 -68.2 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -50.09 -28.81 7.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -62.7 -38.4 90.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 mt -79.04 -53.52 13.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 66.9 m -41.6 -41.25 2.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.999 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -94.39 58.38 2.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -148.73 -48.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.353 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.3 -40.93 5.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -82.19 -35.35 28.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 110.973 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -44.54 -58.85 2.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 0.0 108.017 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 7.1 t -48.75 -62.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 110.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 57.3 mt -45.05 -58.88 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -43.9 -39.97 4.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.57 ' O ' ' HB2' ' A' ' 21' ' ' ALA . 7.5 tt0 -79.88 54.15 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.57 ' HB2' ' O ' ' A' ' 20' ' ' GLN . . . 171.98 42.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 94.2 mt -141.96 -60.72 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -72.7 64.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -161.52 -45.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -116.6 39.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 12.6 tp -137.5 -62.03 0.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.5 tttp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.264 -179.992 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.7 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.6 m -85.07 -15.48 43.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 110.008 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.81 30.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 5.0 mt -137.16 -60.94 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.075 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -43.67 -60.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.765 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 17.4 t60 -42.94 -53.99 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.613 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 10' ' ' ILE . 2.3 tt -49.64 -65.89 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -51.17 -29.1 12.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 108.343 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.765 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -65.99 -35.19 79.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.435 ' N ' ' O ' ' A' ' 7' ' ' LEU . 36.2 mm -79.57 -47.77 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 14' ' ' ARG . 0.5 OUTLIER -39.66 -81.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.998 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.1 pp -40.43 -47.88 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -44.14 -50.04 8.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 11' ' ' SER . 12.7 ttt-85 -42.5 -52.6 4.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 110.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' TYR . . . . . 0.766 ' HA ' HD12 ' A' ' 18' ' ' ILE . 87.5 m-85 -75.57 -36.33 60.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.935 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.2 t-105 -44.51 -56.75 4.05 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.27 -45.67 87.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 109.996 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.766 HD12 ' HA ' ' A' ' 15' ' ' TYR . 84.4 mt -50.52 -67.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.462 HG23 ' O ' ' A' ' 15' ' ' TYR . 63.6 p -43.15 -47.2 6.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 110.362 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -79.69 54.88 1.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -166.79 -50.64 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.122 . . . . 0.0 109.292 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 95.8 mt -54.16 -66.12 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -85.15 -25.97 27.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -67.89 -24.23 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -137.45 76.8 1.6 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.471 HD23 ' HB2' ' A' ' 27' ' ' LYS . 0.6 OUTLIER -136.17 -60.78 0.72 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.471 ' HB2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.4 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.358 -0.238 . . . . 0.0 110.358 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.1 m -109.58 -14.25 14.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -94.39 -28.14 15.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.022 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 40.2 mm -78.45 -64.02 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.358 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 46.6 t -40.66 -59.79 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.2 t60 -40.58 -54.15 2.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.61 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -50.75 -47.26 59.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.5 OUTLIER -51.3 -23.59 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 108.345 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -109.37 41.56 1.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 68.2 mt -148.53 -48.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.56 -41.55 54.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 13' ' ' ASP . 6.2 tp -73.39 -58.87 3.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 12' ' ' LEU . 1.1 m-20 -40.53 -46.7 2.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.05 -69.94 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 -67.97 -41.51 82.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.974 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' TRP . . . . . 0.446 ' O ' ' N ' ' A' ' 19' ' ' THR . 0.1 OUTLIER -45.3 -56.64 4.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 108.017 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' TRP . 35.7 t -39.42 -39.33 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.771 HG22 HD11 ' A' ' 22' ' ' ILE . 44.8 mt -75.58 -46.54 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' TRP . 13.1 m -51.19 -42.98 61.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.102 . . . . 0.0 110.414 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.69 47.3 1.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 110.293 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -175.95 36.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.087 . . . . 0.0 109.34 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.771 HD11 HG22 ' A' ' 18' ' ' ILE . 81.5 mt -136.46 -68.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -52.11 -21.85 3.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.125 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 44.2 t80 -59.94 -35.27 74.57 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.135 . . . . 0.0 111.031 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -143.73 82.45 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 tp -127.75 -63.2 1.04 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.5 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.1 t -86.59 -15.21 40.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.01 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' SER . . . . . 0.441 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -88.88 42.39 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.008 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.441 HD13 ' O ' ' A' ' 3' ' ' SER . 35.9 mm -145.16 -60.33 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.343 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 76.6 t -42.91 -58.23 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.43 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 31.6 t60 -44.34 -39.66 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER -73.97 -40.84 62.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 42.8 m -64.5 -29.13 70.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 108.228 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -53.15 -33.18 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.4 mp -83.0 -57.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.3 p -74.68 64.53 1.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.021 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -174.04 -57.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -46.83 -52.42 14.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -38.99 -40.74 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 65.0 m-85 -90.17 47.56 1.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.1 t-105 -118.84 -66.44 1.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 107.997 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ILE . 38.1 t -43.51 -62.88 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.043 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' SER . 2.7 mp -40.66 -57.65 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.26 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 17.9 m -51.17 -59.12 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.427 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -39.85 -56.27 1.81 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.284 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.446 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -44.01 -52.32 7.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 7.9 mt -62.38 -57.19 13.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -46.39 -25.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.363 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' TYR . . . . . 0.446 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 2.5 t80 -61.8 -41.57 97.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -138.84 78.9 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.443 ' C ' HD23 ' A' ' 26' ' ' LEU . 9.7 tt -118.54 -57.93 2.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.469 1.106 . . . . 0.0 109.262 -179.992 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.6 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.432 -0.21 . . . . 0.0 110.432 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -112.94 -15.88 12.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.978 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.9 t -104.98 20.4 18.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.005 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 17.3 mm -128.89 -54.97 1.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 53.1 t -44.35 -51.34 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.427 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 12.9 t60 -48.81 -64.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.58 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -49.45 -48.7 47.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -25.97 3.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 108.26 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.427 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -93.15 43.43 1.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 57.6 mt -149.56 -58.59 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.5 -42.33 70.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.2 tp -63.41 -53.71 48.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -42.92 -48.99 5.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -36.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.137 . . . . 0.0 110.332 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -94.15 49.17 1.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 49.7 t-105 -123.63 -66.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.945 -1.131 . . . . 0.0 107.945 -179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 14.4 t -48.6 -46.5 39.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.03 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 49.9 mm -54.94 -52.36 44.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 22' ' ' ILE . 10.7 m -55.57 -50.9 68.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 24' ' ' TYR . 1.3 mt-30 -41.48 -51.27 3.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -52.28 -43.6 64.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 19' ' ' THR . 22.9 mm -60.55 -49.46 84.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -68.34 -22.04 64.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' TYR . . . . . 0.426 ' N ' ' O ' ' A' ' 20' ' ' GLN . 4.6 t80 -64.55 -33.58 76.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.12 . . . . 0.0 111.049 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -143.5 82.27 1.73 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.2 tp -129.81 -66.34 0.8 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.2 ttpp . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.964 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.7 p . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -112.4 -15.67 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.006 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.83 25.8 9.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.979 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.5 mp -138.57 -50.37 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 9' ' ' ALA . 55.7 t -52.84 -58.86 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' HIS . . . . . 0.78 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 5.9 t60 -42.97 -46.62 5.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.573 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.51 -67.02 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.14 -24.76 4.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.78 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -65.75 -37.22 85.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 58.9 mt -78.72 -51.21 17.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 24.3 t -76.03 64.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.1 mt -163.93 -54.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ASP . . . . . 0.428 ' O ' ' N ' ' A' ' 16' ' ' TRP . 0.8 OUTLIER -74.92 -39.43 61.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.2 tmt_? -47.74 -29.02 2.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.28 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 88.3 m-85 -79.27 -31.58 43.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.933 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' TRP . . . . . 0.428 ' N ' ' O ' ' A' ' 13' ' ' ASP . 42.4 t-105 -44.28 -66.32 0.4 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 107.991 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 m -49.36 -57.48 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.002 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.431 HD13 ' HA ' ' A' ' 18' ' ' ILE . 27.2 mm -42.31 -60.03 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.451 ' HA ' HD12 ' A' ' 22' ' ' ILE . 3.0 m -42.73 -57.81 2.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.108 . . . . 0.0 110.354 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -48.35 -56.74 7.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -106.69 63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.451 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.4 tt -76.23 -40.91 36.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -24.49 50.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.319 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 81.1 t80 -56.41 -37.95 70.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -141.51 82.28 1.81 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.406 1.067 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.4 tp -121.27 -66.29 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.441 HG23 ' N ' ' A' ' 2' ' ' SER . 8.1 t . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.442 -0.207 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.441 ' N ' HG23 ' A' ' 1' ' ' THR . 24.1 t -88.77 -15.38 34.83 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 110.031 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -91.11 36.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.103 . . . . 0.0 109.993 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 12.5 mt -134.55 -64.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 70.0 t -41.31 -58.27 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.682 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 11.2 t60 -40.99 -48.86 3.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.482 1.114 . . . . 0.0 109.595 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 10' ' ' ILE . 0.4 OUTLIER -64.89 -53.21 50.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -50.49 -29.06 9.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.499 1.124 . . . . 0.0 108.298 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.682 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -62.15 -37.56 85.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.404 ' N ' ' O ' ' A' ' 7' ' ' LEU . 38.2 mm -78.82 -60.63 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 96.2 p -75.05 64.61 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.987 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 15' ' ' TYR . 9.7 tp -159.3 -60.62 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -40.72 -47.91 2.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -42.07 -41.88 2.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 12' ' ' LEU . 30.4 m-85 -105.0 47.37 0.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 37.8 t-105 -121.05 -69.13 0.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 108.012 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.09 -53.71 12.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 58.1 mt -51.1 -60.37 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.9 m -39.7 -59.9 1.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.52 -57.97 4.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -107.64 62.64 0.62 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 3.4 tt -81.63 -42.86 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.428 ' OE1' HD22 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -55.58 -22.87 24.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -56.58 -34.79 67.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.03 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -141.22 80.92 1.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.428 HD22 ' OE1' ' A' ' 23' ' ' GLU . 18.3 tp -122.08 -71.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.08 80.8 1.96 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -88.33 162.77 16.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 110.315 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 42.2 m 42.34 68.11 2.96 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.4 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 133.56 16.68 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.501 1.79 . . . . 0.0 110.929 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.52 118.19 36.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 110.28 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.351 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 21.3 m . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.1 t -90.25 14.34 12.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 110.047 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.4 t -104.93 -28.44 11.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 110.011 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.3 mm -76.49 -60.81 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 61.4 t -40.96 -59.51 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.596 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 16.1 t-80 -41.16 -60.26 1.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.626 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER -48.84 -60.92 2.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.366 179.932 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -45.38 -28.98 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.353 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.596 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -82.31 56.51 3.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.7 mt -150.74 -57.87 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.04 -41.72 70.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 14.4 tp -63.86 -49.21 73.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -45.58 -50.16 13.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 4.4 ttm105 -50.99 -43.67 60.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 9.6 m-85 -104.55 40.26 1.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 14.2 t-105 -116.94 -64.6 1.29 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -40.35 -54.1 2.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.924 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 11.0 mt -48.44 -54.5 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 20.0 m -53.93 -38.94 65.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -78.03 55.82 1.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.97 -59.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 96.4 mt -60.16 -80.93 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.19 -25.88 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 78.8 t80 -56.92 -40.78 76.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -128.34 58.27 1.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.491 HD22 ' HA ' ' A' ' 26' ' ' LEU . 0.2 OUTLIER -91.38 -72.53 0.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 mttt -99.04 62.58 1.29 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -143.43 139.46 29.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.344 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.629 HG23 ' O ' ' A' ' 29' ' ' THR . 8.7 t -125.86 84.05 61.64 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.125 . . . . 0.0 110.416 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -179.13 4.68 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.457 1.767 . . . . 0.0 111.027 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -94.41 101.98 13.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 110.294 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ptt180 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.993 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 11.9 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.31 12.89 25.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.981 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -103.94 -26.1 12.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 31.2 mm -84.98 -60.92 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.41 ' O ' ' N ' ' A' ' 9' ' ' ALA . 56.1 t -43.06 -61.22 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.801 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 2.0 t60 -42.29 -49.3 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.583 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.45 -64.69 0.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -52.27 -23.44 5.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.801 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -69.31 -36.87 77.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.1 mm -83.46 -53.7 10.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.484 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 42.1 m -45.14 -42.2 8.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.956 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.412 ' O ' ' N ' ' A' ' 15' ' ' TYR . 15.7 tp -53.66 -61.77 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -40.98 -51.26 3.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -40.18 -41.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' TYR . . . . . 0.484 ' CD2' ' O ' ' A' ' 11' ' ' SER . 62.1 m-85 -91.12 48.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -114.12 -56.63 2.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 108.006 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -60.62 -51.61 68.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.653 ' O ' HD12 ' A' ' 22' ' ' ILE . 9.2 mt -49.23 -55.49 3.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.086 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 m -45.61 -49.36 14.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.414 ' C ' ' N ' ' A' ' 22' ' ' ILE . 11.8 tt0 -53.64 -60.09 3.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -44.34 -27.95 0.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.653 HD12 ' O ' ' A' ' 18' ' ' ILE . 1.2 mp -86.24 -51.45 13.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.589 ' OE2' HD13 ' A' ' 26' ' ' LEU . 3.1 mm-40 -44.75 -26.15 0.36 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' TYR . . . . . 0.408 ' N ' ' C ' ' A' ' 22' ' ' ILE . 1.4 m-85 -48.63 -37.16 17.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 110.977 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -129.66 75.48 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.589 HD13 ' OE2' ' A' ' 23' ' ' GLU . 10.2 tt -127.06 -62.17 1.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.43 ' HB2' HD23 ' A' ' 26' ' ' LEU . 4.7 ttpm? -128.04 63.5 1.4 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.79 156.25 19.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.704 HG23 ' O ' ' A' ' 29' ' ' THR . 11.1 t -129.55 81.3 70.12 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 87.29 1.33 Allowed 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.494 1.786 . . . . 0.0 110.995 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 1.1 mtt180 -149.14 90.07 1.71 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 110.299 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.297 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.8 t -85.87 -14.83 43.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.61 -28.23 67.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.027 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 2.7 mp -78.9 -58.8 3.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.5 t -40.67 -60.25 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.406 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -54.33 -53.13 58.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 109.626 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 26.6 tp -49.95 -49.82 48.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.21 -24.77 4.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -102.17 42.09 1.17 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 42.8 mt -151.52 -55.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.63 60.8 2.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.035 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.46 HD22 ' HA ' ' A' ' 12' ' ' LEU . 0.2 OUTLIER -155.75 -62.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -49.14 -46.78 45.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -39.81 -52.23 2.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 110.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' TYR . . . . . 0.543 ' HA ' HD12 ' A' ' 18' ' ' ILE . 93.8 m-85 -75.56 -36.49 60.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.968 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.9 t-105 -44.96 -61.39 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 15.8 t -52.18 -51.57 57.3 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.967 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.543 HD12 ' HA ' ' A' ' 15' ' ' TYR . 66.1 mt -51.25 -64.08 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.463 ' HA ' HD12 ' A' ' 22' ' ' ILE . 14.0 m -41.51 -52.53 3.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.375 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -42.31 -35.09 0.9 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -86.85 52.59 2.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.463 HD12 ' HA ' ' A' ' 19' ' ' THR . 53.1 mt -147.61 -66.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -73.61 72.67 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -171.07 -39.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.99 42.69 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 23.9 tp -139.36 -71.08 0.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.46 62.23 1.59 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.2 ttt180 -139.84 162.35 35.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.303 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -117.19 80.28 11.86 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 138.32 22.88 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.498 1.789 . . . . 0.0 110.985 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 3.7 mtt-85 -135.85 143.11 44.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 110.296 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.451 1.094 . . . . 0.0 110.327 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.6 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.6 t -86.85 -15.77 38.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 t -91.14 42.73 1.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 0.0 110.019 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 78.4 mt -141.82 -59.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.7 t -40.62 -61.47 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 3.7 t60 -46.39 -59.31 3.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.61 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 18.1 mt -51.02 -53.59 32.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -51.53 -28.67 14.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 108.282 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -90.22 51.78 2.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.9 mm -142.22 -52.76 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.62 -43.54 31.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.042 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.8 tp -60.16 -61.1 2.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -45.96 -51.31 13.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -46.01 3.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 37.9 m-85 -78.69 -36.59 43.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -44.51 -64.61 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 107.992 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 t -49.41 -54.1 19.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.996 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 67.5 mt -45.49 -64.33 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 p -56.25 -36.67 68.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -50.61 -55.47 16.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -88.0 48.24 1.61 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 79.9 mt -145.39 -48.9 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.48 -25.83 68.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.287 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' TYR . . . . . 0.432 ' O ' ' CZ ' ' A' ' 28' ' ' ARG . 2.3 m-85 -52.24 -45.38 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.999 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -112.26 68.09 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 13.4 tp -142.67 -72.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 15.2 tptt -133.7 70.64 1.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.432 ' CZ ' ' O ' ' A' ' 24' ' ' TYR . 0.0 OUTLIER -95.26 168.75 10.55 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.305 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.496 HG22 ' O ' ' A' ' 29' ' ' THR . 8.1 m 61.52 66.35 1.59 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 110.382 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -179.14 4.7 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.531 1.806 . . . . 0.0 110.997 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 79.2 mtt85 -113.32 85.31 2.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 110.301 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.3 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.5 t -85.53 -13.87 47.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -91.66 40.32 1.03 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.035 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 20.5 mt -138.77 -60.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 9' ' ' ALA . 48.5 t -41.18 -59.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.873 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 13.7 t60 -44.64 -51.16 9.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 109.59 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.39 -62.95 1.34 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.4 m -51.57 -27.66 11.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 108.321 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.873 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -59.08 -46.69 87.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.775 HD12 ' O ' ' A' ' 6' ' ' HIS . 3.4 mp -78.05 -50.42 19.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -70.78 62.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 110.038 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.7 mt -157.68 -61.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -41.25 -53.69 3.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.3 tmt_? -39.45 -42.02 1.05 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.269 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -93.36 47.96 1.28 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 111.015 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 46.0 t-105 -115.41 -68.69 0.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 107.995 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 10.0 t -44.14 -55.07 5.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 3.1 mp -49.18 -62.14 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.8 m -39.2 -53.48 1.88 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.365 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 -77.84 55.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.467 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -178.79 -43.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.6 tt -54.86 -42.94 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 23.9 tt0 -68.07 -25.34 65.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.095 . . . . 0.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' TYR . . . . . 0.467 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 7.6 t80 -57.04 -38.87 73.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 5.6 m-80 -129.62 73.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tp -118.61 -66.54 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.3 tttt -134.81 62.56 1.64 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.5 mtt85 -103.99 168.85 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.263 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 40.1 m 61.71 66.95 1.41 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.452 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -179.15 4.7 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.434 1.755 . . . . 0.0 111.016 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.5 124.05 44.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 110.266 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.9 mtt85 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.273 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.391 -0.225 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.34 12.83 25.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -104.78 -28.14 11.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.994 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.4 mt -75.24 -60.94 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 66.1 t -41.23 -59.89 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.654 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 2.1 t60 -42.05 -59.0 1.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.544 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.42 -42.99 88.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.2 t -52.94 -27.9 21.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.654 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -54.06 -38.32 65.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.5 mp -81.74 -55.4 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.51 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 51.9 m -44.72 -42.76 7.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 tp -56.88 -60.36 3.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -46.52 -52.1 14.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -41.1 -45.17 2.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.276 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' TYR . . . . . 0.51 ' CD2' ' O ' ' A' ' 11' ' ' SER . 53.1 m-85 -80.74 -31.59 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.3 t-105 -50.75 -56.29 12.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 108.008 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -83.78 53.58 2.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.996 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 7.5 mt -151.85 -57.01 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.335 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -66.82 -36.57 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.4 ' O ' ' HB2' ' A' ' 21' ' ' ALA . 6.3 tp60 -82.82 52.75 2.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.4 ' HB2' ' O ' ' A' ' 20' ' ' GLN . . . -179.59 -38.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.5 tt -64.7 -41.28 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -74.99 -26.4 59.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -66.74 -36.03 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.955 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m-80 -125.89 74.52 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tt -127.18 -69.39 0.75 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt -134.71 63.29 1.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.7 mtp180 -85.48 159.84 19.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.324 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 73.4 p -110.47 159.92 30.43 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 110.398 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 78.75 2.82 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.481 1.78 . . . . 0.0 110.96 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -134.34 147.71 50.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.331 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 11.3 mtm105 . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.297 -179.965 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.6 t . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -88.56 -7.8 55.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.97 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.6 t -97.3 28.86 3.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.001 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.1 mt -137.23 -60.93 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 31.2 t -40.81 -58.94 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.417 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 5.7 t60 -40.28 -51.96 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.442 1.088 . . . . 0.0 109.575 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.426 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.5 OUTLIER -60.01 -46.95 87.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 11.6 t -46.95 -26.91 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 108.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.426 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.11 48.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.252 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 28.1 mm -138.52 -54.27 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -66.29 -42.84 87.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.954 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 15' ' ' TYR . 36.5 mt -62.97 -52.86 61.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -46.02 -34.71 4.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.1 ttt85 -55.18 -38.13 67.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' TYR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' ILE . 48.3 m-85 -89.51 -24.84 21.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.3 t-105 -49.56 -33.86 16.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.62 35.49 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.979 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.439 ' N ' ' O ' ' A' ' 15' ' ' TYR . 29.1 mt -140.34 -48.81 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -47.64 -36.79 11.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -58.27 -37.09 74.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.416 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -94.2 57.56 2.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.283 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.416 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 7.4 mt -155.74 -61.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.605 ' OE1' HD13 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -49.27 -25.65 2.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -56.48 -35.67 68.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.973 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -122.09 66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.605 HD13 ' OE1' ' A' ' 23' ' ' GLU . 3.1 tt -125.14 -64.97 1.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.4 tttt -134.98 68.9 1.46 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.343 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -125.38 168.94 12.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 110.326 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 26.7 m 61.73 70.74 0.83 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 110.455 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 66.11 6.02 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.451 1.764 . . . . 0.0 111.005 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 8.3 ptt85 -103.44 126.59 50.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.326 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 94.9 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.43 -0.211 . . . . 0.0 110.43 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -109.24 -8.84 15.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.572 1.17 . . . . 0.0 109.997 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.7 t -92.8 42.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.996 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.433 HD13 ' HA ' ' A' ' 4' ' ' ILE . 14.7 mm -147.52 -60.3 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 9' ' ' ALA . 51.6 t -43.41 -59.05 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.86 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 44.3 t60 -43.52 -55.37 4.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.573 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 tt -51.58 -60.05 3.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -53.55 -29.22 35.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 108.306 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.86 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -59.38 -36.54 75.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 20.8 mt -80.61 -53.75 11.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.4 t -71.97 64.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 110.045 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 6.7 tp -175.4 -68.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -50.05 -50.94 46.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.1 ttm-85 -39.53 -41.9 1.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 40.0 m-85 -96.63 49.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -117.34 -52.99 2.47 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 38.1 t -64.75 -53.9 39.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.015 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 43.9 mt -46.71 -52.81 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.9 p -60.88 -37.11 81.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.397 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -39.38 -56.22 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -56.01 -44.68 78.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.401 ' N ' ' O ' ' A' ' 19' ' ' THR . 40.6 mm -58.75 -51.7 68.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.12 -25.14 68.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -58.58 -39.06 79.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 111.037 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -134.92 72.51 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tt -115.87 -57.04 2.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -95.18 66.05 2.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.09 162.74 32.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 110.33 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 42.2 p -75.75 157.7 83.65 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 110.433 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -179.09 4.63 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.478 1.778 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.33 168.73 12.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.328 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 6.1 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m -91.78 14.26 15.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 17.5 t -104.91 -26.74 12.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.0 mt -83.32 -59.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.34 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 59.4 t -40.68 -56.2 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 35.4 t60 -47.66 -55.57 9.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.629 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.427 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -56.54 -65.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.6 m -45.17 -27.77 0.66 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 108.299 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.427 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.26 56.03 3.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 25.3 mm -144.43 -50.85 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.579 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 0.5 OUTLIER -71.68 -42.92 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.956 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 11.3 tp -57.43 -61.51 2.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.41 -49.72 24.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -44.97 -47.32 11.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 110.286 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' TYR . . . . . 0.579 ' CD2' ' O ' ' A' ' 11' ' ' SER . 31.4 m-85 -78.23 -33.32 49.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 110.967 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.2 t-105 -48.7 -39.07 23.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 108.01 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.93 36.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 15' ' ' TYR . 62.9 mt -144.69 -59.86 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.423 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.7 m -44.81 -58.18 3.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.386 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 34.1 mm-40 -40.96 -61.8 0.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 110.292 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -40.59 -37.42 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.867 HG22 HD12 ' A' ' 26' ' ' LEU . 5.8 mt -81.77 -56.27 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.18 -26.6 0.5 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.0 m-85 -67.29 -43.43 81.77 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.956 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -133.93 73.93 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.867 HD12 HG22 ' A' ' 22' ' ' ILE . 1.6 tt -112.08 -68.88 0.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.28 59.01 0.96 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.77 165.01 15.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 36.9 m 62.58 85.93 0.16 Allowed Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.381 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 92.16 1.0 Allowed 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.478 1.778 . . . . 0.0 111.016 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.82 151.23 52.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.6 m . . . . . 0 N--CA 1.454 -0.233 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 92.2 p -89.74 15.01 10.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.6 t -102.56 -29.78 11.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 19.7 mm -76.41 -58.43 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' ALA . 76.8 t -45.59 -53.37 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -47.08 -61.54 1.84 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.624 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -49.36 -51.79 32.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 65.8 m -57.82 -30.08 65.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.588 1.18 . . . . 0.0 108.293 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -96.07 38.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 26.6 mt -141.05 -49.14 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.7 t -69.12 -44.22 72.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.999 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 67.3 mt -59.76 -46.47 89.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.18 -57.82 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.57 -45.88 2.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 41.4 m-85 -93.5 48.17 1.29 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 43.6 t-105 -112.46 -60.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.2 t -55.79 -53.79 52.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.132 . . . . 0.0 110.0 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 4.3 mt -40.65 -60.53 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.33 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.5 m -58.76 -45.74 89.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.385 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -80.8 56.35 2.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 110.297 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.05 -45.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 66.5 mt -67.69 -61.46 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.2 -21.54 3.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -60.77 -36.36 78.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 110.968 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -144.64 82.49 1.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.82 -57.54 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 8.7 pttt -116.41 61.82 0.72 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -135.51 125.29 25.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 110.249 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 59.6 p 39.4 65.94 3.21 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 110.418 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 132.09 15.05 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.497 1.788 . . . . 0.0 111.033 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.2 85.46 2.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.264 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 25.0 mtm180 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.274 179.996 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 7.8 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 95.5 p -86.81 -10.11 54.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.3 t -93.35 40.13 1.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 110.036 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 86.4 mt -140.38 -60.94 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 9' ' ' ALA . 47.9 t -40.99 -61.6 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.848 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 46.8 t60 -40.1 -55.02 2.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.617 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.81 -54.82 42.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -52.65 -27.38 16.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 108.261 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.848 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -58.51 -43.66 89.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.535 HD12 ' O ' ' A' ' 6' ' ' HIS . 3.9 mp -75.24 -53.94 15.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.5 p -73.74 62.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.036 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.7 tp -176.89 -63.11 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -40.68 -40.64 1.34 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.274 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 44.5 ttt180 -51.08 -71.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 68.4 m-85 -64.59 -38.58 91.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.15 -52.57 7.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 107.994 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -39.92 -50.49 2.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.5 mm -52.89 -56.15 8.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 54.0 m -45.15 -46.77 12.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.408 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -42.56 -47.63 5.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -98.09 54.99 1.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.408 HD13 ' HA ' ' A' ' 22' ' ' ILE . 25.5 mm -147.34 -64.15 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 -75.65 62.55 1.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -167.13 -42.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 36.5 m120 -104.55 51.59 0.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.4 mt -136.02 -64.6 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.5 mttt -113.87 67.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 27.1 ptt180 -112.51 157.59 20.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.567 HG23 ' O ' ' A' ' 29' ' ' THR . 8.7 t -153.31 66.08 5.74 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.38 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -179.28 4.84 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.485 1.781 . . . . 0.0 110.993 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 15.1 mtm180 -113.45 137.41 51.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.308 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 110.309 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.509 HG22 ' O ' ' A' ' 1' ' ' THR . 27.3 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.38 -0.23 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 m -85.08 -14.7 46.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 110.028 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 26.2 t -71.77 -29.01 64.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.0 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 34.5 mm -77.85 -58.31 4.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.428 ' O ' ' N ' ' A' ' 9' ' ' ALA . 40.3 t -40.77 -58.5 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.563 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 1.4 t-80 -41.7 -63.62 0.69 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.581 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 tp -47.42 -64.11 0.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -48.3 -26.85 2.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.563 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -84.21 51.53 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.0 mm -140.77 -52.3 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.314 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 t -73.18 -43.17 61.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 28.5 tp -60.69 -59.97 4.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -42.75 -45.96 4.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.34 -50.59 16.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -77.32 -33.31 55.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -46.56 -61.43 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.97 -59.41 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 29.7 mm -45.63 -60.98 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 21.2 m -41.36 -55.7 2.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 110.356 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 94.0 mt-30 -47.07 -39.5 13.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 110.278 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.462 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -89.19 49.92 1.85 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.462 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 15.5 mt -155.66 -54.64 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.6 -26.63 1.54 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.5 m-85 -63.67 -49.36 73.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ASN . . . . . 0.409 ' ND2' ' O ' ' A' ' 25' ' ' ASN . 3.4 p-10 -100.48 61.02 1.02 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.9 tp -144.97 -69.34 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.99 68.28 1.47 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.9 ptt180 -109.15 -178.44 3.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.299 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.699 HG23 ' O ' ' A' ' 29' ' ' THR . 13.7 t -116.61 88.32 24.2 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 110.373 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 158.18 42.57 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.437 1.756 . . . . 0.0 111.045 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -105.13 129.87 53.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.423 1.077 . . . . 0.0 110.302 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 6.4 ttt180 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.0 110.309 179.989 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.429 ' CA ' HD12 ' A' ' 4' ' ' ILE . 16.2 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.9 p -86.81 -14.53 41.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.007 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -92.26 33.98 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.429 HD12 ' CA ' ' A' ' 1' ' ' THR . 5.6 mt -131.04 -60.34 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.426 ' O ' ' N ' ' A' ' 8' ' ' CYS . 43.2 t -40.62 -59.66 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . 15.7 t60 -40.83 -61.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.608 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -51.85 -38.71 57.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.426 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.1 OUTLIER -66.74 -27.69 67.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 108.279 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -92.13 51.12 1.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 32.4 mt -149.92 -48.95 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 30.4 t -42.72 -44.19 4.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' TYR . 1.8 pp -62.39 -54.48 39.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ASP . . . . . 0.407 ' N ' HD12 ' A' ' 12' ' ' LEU . 35.7 t70 -42.52 -41.22 2.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -55.53 -44.68 76.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 12' ' ' LEU . 55.6 m-85 -80.95 -32.15 34.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.138 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.9 t-105 -44.56 -66.5 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.01 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.73 -56.18 1.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 109.996 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.0 mm -46.3 -56.92 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.361 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -51.95 -54.64 27.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 0.0 110.384 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.459 ' HG3' ' CE2' ' A' ' 24' ' ' TYR . 9.5 tp60 -52.88 -56.21 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -41.33 -32.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 11.9 mt -82.64 -45.92 19.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 20' ' ' GLN . 23.1 mm-40 -55.26 -26.75 41.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 110.26 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' TYR . . . . . 0.459 ' CE2' ' HG3' ' A' ' 20' ' ' GLN . 3.6 m-85 -59.98 -44.76 94.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 111.028 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -134.98 80.19 1.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.94 -65.36 1.18 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 4.7 tttt -123.72 77.61 1.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.2 mtp180 -84.99 168.85 14.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 110.344 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.503 HG22 ' O ' ' A' ' 29' ' ' THR . 8.5 m 61.48 66.08 1.66 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 110.395 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -179.13 4.69 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.488 1.783 . . . . 0.0 110.981 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 2.8 mtm180 -109.25 86.97 2.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.269 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 37.8 mtt180 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 110.304 179.988 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 22.9 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.8 m -85.48 -15.06 44.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.117 . . . . 0.0 110.006 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.56 25.72 3.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 0.0 110.024 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 9.5 mt -123.83 -62.49 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 62.2 t -43.17 -59.13 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.646 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 57.7 t60 -40.47 -43.3 1.8 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.603 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 10' ' ' ILE . 1.0 OUTLIER -59.32 -68.2 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -50.09 -28.81 7.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -62.7 -38.4 90.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 mt -79.04 -53.52 13.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 66.9 m -41.6 -41.25 2.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.999 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -94.39 58.38 2.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -148.73 -48.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.353 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.3 -40.93 5.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -82.19 -35.35 28.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 110.973 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -44.54 -58.85 2.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 0.0 108.017 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 7.1 t -48.75 -62.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 110.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 57.3 mt -45.05 -58.88 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -43.9 -39.97 4.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.57 ' O ' ' HB2' ' A' ' 21' ' ' ALA . 7.5 tt0 -79.88 54.15 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.57 ' HB2' ' O ' ' A' ' 20' ' ' GLN . . . 171.98 42.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 94.2 mt -141.96 -60.72 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -72.7 64.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -161.52 -45.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -116.6 39.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 12.6 tp -137.5 -62.03 0.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.5 tttp -123.07 69.65 1.0 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.264 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.79 168.55 11.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 110.271 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.694 HG23 ' O ' ' A' ' 29' ' ' THR . 12.7 t -136.44 87.87 21.23 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.383 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 173.57 14.27 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.417 1.746 . . . . 0.0 110.99 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.08 168.83 23.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.312 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.7 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.6 m -85.07 -15.48 43.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 110.008 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.81 30.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 5.0 mt -137.16 -60.94 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.075 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -43.67 -60.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.765 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 17.4 t60 -42.94 -53.99 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.613 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 10' ' ' ILE . 2.3 tt -49.64 -65.89 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -51.17 -29.1 12.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 108.343 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.765 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -65.99 -35.19 79.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.435 ' N ' ' O ' ' A' ' 7' ' ' LEU . 36.2 mm -79.57 -47.77 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 14' ' ' ARG . 0.5 OUTLIER -39.66 -81.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.998 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.1 pp -40.43 -47.88 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -44.14 -50.04 8.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 11' ' ' SER . 12.7 ttt-85 -42.5 -52.6 4.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 110.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' TYR . . . . . 0.766 ' HA ' HD12 ' A' ' 18' ' ' ILE . 87.5 m-85 -75.57 -36.33 60.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.935 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.2 t-105 -44.51 -56.75 4.05 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.27 -45.67 87.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 109.996 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.766 HD12 ' HA ' ' A' ' 15' ' ' TYR . 84.4 mt -50.52 -67.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.462 HG23 ' O ' ' A' ' 15' ' ' TYR . 63.6 p -43.15 -47.2 6.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 110.362 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -79.69 54.88 1.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -166.79 -50.64 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.122 . . . . 0.0 109.292 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 95.8 mt -54.16 -66.12 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -85.15 -25.97 27.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -67.89 -24.23 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -137.45 76.8 1.6 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.471 HD23 ' HB2' ' A' ' 27' ' ' LYS . 0.6 OUTLIER -136.17 -60.78 0.72 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.471 ' HB2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -134.69 75.6 1.59 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -124.83 167.61 14.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 25.6 m -123.87 78.49 57.55 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 110.381 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -179.0 4.55 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.486 1.782 . . . . 0.0 111.045 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ARG . . . . . 0.403 ' HG3' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -132.89 140.61 47.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.403 ' N ' ' HG3' ' A' ' 31' ' ' ARG . 13.9 mtm180 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.4 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.358 -0.238 . . . . 0.0 110.358 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.1 m -109.58 -14.25 14.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -94.39 -28.14 15.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.022 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 40.2 mm -78.45 -64.02 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.358 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 46.6 t -40.66 -59.79 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.2 t60 -40.58 -54.15 2.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.61 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -50.75 -47.26 59.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.5 OUTLIER -51.3 -23.59 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 108.345 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -109.37 41.56 1.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 68.2 mt -148.53 -48.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.56 -41.55 54.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 13' ' ' ASP . 6.2 tp -73.39 -58.87 3.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 12' ' ' LEU . 1.1 m-20 -40.53 -46.7 2.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.05 -69.94 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 -67.97 -41.51 82.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.974 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.446 ' O ' ' N ' ' A' ' 19' ' ' THR . 0.1 OUTLIER -45.3 -56.64 4.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 108.017 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' TRP . 35.7 t -39.42 -39.33 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.771 HG22 HD11 ' A' ' 22' ' ' ILE . 44.8 mt -75.58 -46.54 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' TRP . 13.1 m -51.19 -42.98 61.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.102 . . . . 0.0 110.414 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.69 47.3 1.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 110.293 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -175.95 36.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.087 . . . . 0.0 109.34 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.771 HD11 HG22 ' A' ' 18' ' ' ILE . 81.5 mt -136.46 -68.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -52.11 -21.85 3.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.125 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 44.2 t80 -59.94 -35.27 74.57 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.135 . . . . 0.0 111.031 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -143.73 82.45 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 tp -127.75 -63.2 1.04 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -132.4 64.17 1.61 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.05 167.74 11.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 75.4 p 41.32 74.69 0.7 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 110.433 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 63.85 5.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.5 1.789 . . . . 0.0 111.045 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.9 113.7 22.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.273 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 110.301 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.5 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.1 t -86.59 -15.21 40.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.01 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.441 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -88.88 42.39 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.008 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.441 HD13 ' O ' ' A' ' 3' ' ' SER . 35.9 mm -145.16 -60.33 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.343 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 76.6 t -42.91 -58.23 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.43 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 31.6 t60 -44.34 -39.66 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER -73.97 -40.84 62.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 42.8 m -64.5 -29.13 70.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 108.228 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -53.15 -33.18 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.4 mp -83.0 -57.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.3 p -74.68 64.53 1.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.021 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -174.04 -57.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -46.83 -52.42 14.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -38.99 -40.74 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 65.0 m-85 -90.17 47.56 1.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.1 t-105 -118.84 -66.44 1.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 107.997 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ILE . 38.1 t -43.51 -62.88 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.043 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' SER . 2.7 mp -40.66 -57.65 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.26 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 17.9 m -51.17 -59.12 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.427 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -39.85 -56.27 1.81 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.284 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.446 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -44.01 -52.32 7.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 7.9 mt -62.38 -57.19 13.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -46.39 -25.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.363 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' TYR . . . . . 0.446 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 2.5 t80 -61.8 -41.57 97.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -138.84 78.9 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.443 ' C ' HD23 ' A' ' 26' ' ' LEU . 9.7 tt -118.54 -57.93 2.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt -107.55 67.92 0.7 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.469 1.106 . . . . 0.0 109.262 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 53.8 ttt-85 -143.13 150.78 39.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.33 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 5.8 m -123.75 87.35 52.66 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -179.08 4.64 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.444 1.76 . . . . 0.0 111.021 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.25 136.1 53.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 13.3 mtt-85 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 110.296 179.981 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.6 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.432 -0.21 . . . . 0.0 110.432 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -112.94 -15.88 12.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.978 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.9 t -104.98 20.4 18.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.005 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 17.3 mm -128.89 -54.97 1.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 53.1 t -44.35 -51.34 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.427 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 12.9 t60 -48.81 -64.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.58 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -49.45 -48.7 47.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -25.97 3.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 108.26 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.427 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -93.15 43.43 1.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 57.6 mt -149.56 -58.59 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.5 -42.33 70.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.2 tp -63.41 -53.71 48.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -42.92 -48.99 5.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -36.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.137 . . . . 0.0 110.332 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -94.15 49.17 1.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 49.7 t-105 -123.63 -66.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.945 -1.131 . . . . 0.0 107.945 -179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 14.4 t -48.6 -46.5 39.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.03 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 49.9 mm -54.94 -52.36 44.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 22' ' ' ILE . 10.7 m -55.57 -50.9 68.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 24' ' ' TYR . 1.3 mt-30 -41.48 -51.27 3.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -52.28 -43.6 64.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 19' ' ' THR . 22.9 mm -60.55 -49.46 84.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -68.34 -22.04 64.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' TYR . . . . . 0.426 ' N ' ' O ' ' A' ' 20' ' ' GLN . 4.6 t80 -64.55 -33.58 76.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.12 . . . . 0.0 111.049 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -143.5 82.27 1.73 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.2 tp -129.81 -66.34 0.8 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.2 ttpp -98.03 62.04 1.54 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -142.44 168.21 20.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 110.271 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 24.2 m -116.26 87.29 19.43 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 110.424 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 179.77 5.77 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.461 1.769 . . . . 0.0 110.969 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -155.0 107.87 2.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.303 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.7 p . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -112.4 -15.67 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.006 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.83 25.8 9.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.979 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.5 mp -138.57 -50.37 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 9' ' ' ALA . 55.7 t -52.84 -58.86 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.78 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 5.9 t60 -42.97 -46.62 5.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.573 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.51 -67.02 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.14 -24.76 4.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.78 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -65.75 -37.22 85.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 58.9 mt -78.72 -51.21 17.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 24.3 t -76.03 64.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.1 mt -163.93 -54.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ASP . . . . . 0.428 ' O ' ' N ' ' A' ' 16' ' ' TRP . 0.8 OUTLIER -74.92 -39.43 61.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.2 tmt_? -47.74 -29.02 2.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.28 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 88.3 m-85 -79.27 -31.58 43.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.933 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.428 ' N ' ' O ' ' A' ' 13' ' ' ASP . 42.4 t-105 -44.28 -66.32 0.4 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 107.991 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 m -49.36 -57.48 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.002 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.431 HD13 ' HA ' ' A' ' 18' ' ' ILE . 27.2 mm -42.31 -60.03 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.451 ' HA ' HD12 ' A' ' 22' ' ' ILE . 3.0 m -42.73 -57.81 2.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.108 . . . . 0.0 110.354 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -48.35 -56.74 7.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -106.69 63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.451 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.4 tt -76.23 -40.91 36.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -24.49 50.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.319 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 81.1 t80 -56.41 -37.95 70.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -141.51 82.28 1.81 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.406 1.067 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.4 tp -121.27 -66.29 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -115.59 75.18 0.93 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -142.88 114.59 8.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.333 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 59.6 p -142.62 158.28 60.4 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 176.34 10.02 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.467 1.772 . . . . 0.0 110.975 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 16.4 mtm-85 -119.12 115.81 25.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.304 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 25.2 ttp180 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.293 -179.988 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.441 HG23 ' N ' ' A' ' 2' ' ' SER . 8.1 t . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.442 -0.207 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . 0.441 ' N ' HG23 ' A' ' 1' ' ' THR . 24.1 t -88.77 -15.38 34.83 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 110.031 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -91.11 36.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.103 . . . . 0.0 109.993 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 12.5 mt -134.55 -64.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 70.0 t -41.31 -58.27 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.682 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 11.2 t60 -40.99 -48.86 3.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.482 1.114 . . . . 0.0 109.595 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 10' ' ' ILE . 0.4 OUTLIER -64.89 -53.21 50.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -50.49 -29.06 9.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.499 1.124 . . . . 0.0 108.298 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.682 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -62.15 -37.56 85.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.404 ' N ' ' O ' ' A' ' 7' ' ' LEU . 38.2 mm -78.82 -60.63 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 96.2 p -75.05 64.61 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.987 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 15' ' ' TYR . 9.7 tp -159.3 -60.62 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -40.72 -47.91 2.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -42.07 -41.88 2.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 12' ' ' LEU . 30.4 m-85 -105.0 47.37 0.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 37.8 t-105 -121.05 -69.13 0.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 108.012 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.09 -53.71 12.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 58.1 mt -51.1 -60.37 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.9 m -39.7 -59.9 1.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.52 -57.97 4.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -107.64 62.64 0.62 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 3.4 tt -81.63 -42.86 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . 0.428 ' OE1' HD22 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -55.58 -22.87 24.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -56.58 -34.79 67.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.03 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -141.22 80.92 1.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.428 HD22 ' OE1' ' A' ' 23' ' ' GLU . 18.3 tp -122.08 -71.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 21.3 m . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.1 t -90.25 14.34 12.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 110.047 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.4 t -104.93 -28.44 11.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 110.011 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.3 mm -76.49 -60.81 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 61.4 t -40.96 -59.51 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.596 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 16.1 t-80 -41.16 -60.26 1.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.626 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER -48.84 -60.92 2.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.366 179.932 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -45.38 -28.98 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.353 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.596 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -82.31 56.51 3.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.7 mt -150.74 -57.87 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.04 -41.72 70.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 14.4 tp -63.86 -49.21 73.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -45.58 -50.16 13.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 4.4 ttm105 -50.99 -43.67 60.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 9.6 m-85 -104.55 40.26 1.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 14.2 t-105 -116.94 -64.6 1.29 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -40.35 -54.1 2.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.924 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 11.0 mt -48.44 -54.5 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 20.0 m -53.93 -38.94 65.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -78.03 55.82 1.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.97 -59.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 96.4 mt -60.16 -80.93 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.19 -25.88 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 78.8 t80 -56.92 -40.78 76.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -128.34 58.27 1.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.491 ' HA ' HD22 ' A' ' 26' ' ' LEU . 0.2 OUTLIER -91.38 -72.53 0.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 mttt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.967 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 11.9 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.31 12.89 25.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.981 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -103.94 -26.1 12.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 31.2 mm -84.98 -60.92 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.41 ' O ' ' N ' ' A' ' 9' ' ' ALA . 56.1 t -43.06 -61.22 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.801 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 2.0 t60 -42.29 -49.3 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.583 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.45 -64.69 0.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -52.27 -23.44 5.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.801 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -69.31 -36.87 77.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.1 mm -83.46 -53.7 10.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.484 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 42.1 m -45.14 -42.2 8.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.956 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.412 ' O ' ' N ' ' A' ' 15' ' ' TYR . 15.7 tp -53.66 -61.77 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -40.98 -51.26 3.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -40.18 -41.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . 0.484 ' CD2' ' O ' ' A' ' 11' ' ' SER . 62.1 m-85 -91.12 48.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -114.12 -56.63 2.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 108.006 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -60.62 -51.61 68.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.653 ' O ' HD12 ' A' ' 22' ' ' ILE . 9.2 mt -49.23 -55.49 3.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.086 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 m -45.61 -49.36 14.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.414 ' C ' ' N ' ' A' ' 22' ' ' ILE . 11.8 tt0 -53.64 -60.09 3.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -44.34 -27.95 0.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.653 HD12 ' O ' ' A' ' 18' ' ' ILE . 1.2 mp -86.24 -51.45 13.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . 0.589 ' OE2' HD13 ' A' ' 26' ' ' LEU . 3.1 mm-40 -44.75 -26.15 0.36 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . 0.408 ' N ' ' C ' ' A' ' 22' ' ' ILE . 1.4 m-85 -48.63 -37.16 17.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 110.977 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -129.66 75.48 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.589 HD13 ' OE2' ' A' ' 23' ' ' GLU . 10.2 tt -127.06 -62.17 1.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.43 ' HB2' HD23 ' A' ' 26' ' ' LEU . 4.7 ttpm? . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.8 t -85.87 -14.83 43.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.61 -28.23 67.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.027 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 2.7 mp -78.9 -58.8 3.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.5 t -40.67 -60.25 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.406 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -54.33 -53.13 58.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 109.626 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 26.6 tp -49.95 -49.82 48.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.21 -24.77 4.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -102.17 42.09 1.17 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 42.8 mt -151.52 -55.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.63 60.8 2.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.035 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.46 HD22 ' HA ' ' A' ' 12' ' ' LEU . 0.2 OUTLIER -155.75 -62.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -49.14 -46.78 45.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -39.81 -52.23 2.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 110.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . 0.543 ' HA ' HD12 ' A' ' 18' ' ' ILE . 93.8 m-85 -75.56 -36.49 60.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.968 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.9 t-105 -44.96 -61.39 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 15.8 t -52.18 -51.57 57.3 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.967 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.543 HD12 ' HA ' ' A' ' 15' ' ' TYR . 66.1 mt -51.25 -64.08 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.463 ' HA ' HD12 ' A' ' 22' ' ' ILE . 14.0 m -41.51 -52.53 3.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.375 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -42.31 -35.09 0.9 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -86.85 52.59 2.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.463 HD12 ' HA ' ' A' ' 19' ' ' THR . 53.1 mt -147.61 -66.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -73.61 72.67 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -171.07 -39.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.99 42.69 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 23.9 tp -139.36 -71.08 0.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.6 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.6 t -86.85 -15.77 38.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 t -91.14 42.73 1.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 0.0 110.019 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 78.4 mt -141.82 -59.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.7 t -40.62 -61.47 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 3.7 t60 -46.39 -59.31 3.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.61 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 18.1 mt -51.02 -53.59 32.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -51.53 -28.67 14.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 108.282 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -90.22 51.78 2.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.9 mm -142.22 -52.76 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.62 -43.54 31.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.042 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.8 tp -60.16 -61.1 2.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -45.96 -51.31 13.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -46.01 3.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 37.9 m-85 -78.69 -36.59 43.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -44.51 -64.61 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 107.992 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 t -49.41 -54.1 19.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.996 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 67.5 mt -45.49 -64.33 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 p -56.25 -36.67 68.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -50.61 -55.47 16.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -88.0 48.24 1.61 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 79.9 mt -145.39 -48.9 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.48 -25.83 68.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.287 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -52.24 -45.38 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.999 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -112.26 68.09 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 13.4 tp -142.67 -72.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 15.2 tptt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.97 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.3 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.5 t -85.53 -13.87 47.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -91.66 40.32 1.03 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.035 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 20.5 mt -138.77 -60.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 9' ' ' ALA . 48.5 t -41.18 -59.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.873 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 13.7 t60 -44.64 -51.16 9.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 109.59 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.39 -62.95 1.34 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.4 m -51.57 -27.66 11.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 108.321 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.873 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -59.08 -46.69 87.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.775 HD12 ' O ' ' A' ' 6' ' ' HIS . 3.4 mp -78.05 -50.42 19.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -70.78 62.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 110.038 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.7 mt -157.68 -61.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -41.25 -53.69 3.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.3 tmt_? -39.45 -42.02 1.05 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.269 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -93.36 47.96 1.28 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 111.015 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 46.0 t-105 -115.41 -68.69 0.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 107.995 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 10.0 t -44.14 -55.07 5.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 3.1 mp -49.18 -62.14 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.8 m -39.2 -53.48 1.88 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.365 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 -77.84 55.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.467 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -178.79 -43.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.6 tt -54.86 -42.94 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 23.9 tt0 -68.07 -25.34 65.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.095 . . . . 0.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . 0.467 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 7.6 t80 -57.04 -38.87 73.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 5.6 m-80 -129.62 73.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tp -118.61 -66.54 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.3 tttt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.968 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.391 -0.225 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.34 12.83 25.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -104.78 -28.14 11.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.994 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.4 mt -75.24 -60.94 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 66.1 t -41.23 -59.89 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.654 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 2.1 t60 -42.05 -59.0 1.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.544 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.42 -42.99 88.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.2 t -52.94 -27.9 21.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.654 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -54.06 -38.32 65.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.5 mp -81.74 -55.4 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.51 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 51.9 m -44.72 -42.76 7.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 tp -56.88 -60.36 3.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -46.52 -52.1 14.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -41.1 -45.17 2.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.276 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . 0.51 ' CD2' ' O ' ' A' ' 11' ' ' SER . 53.1 m-85 -80.74 -31.59 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.3 t-105 -50.75 -56.29 12.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 108.008 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -83.78 53.58 2.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.996 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 7.5 mt -151.85 -57.01 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.335 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -66.82 -36.57 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.4 ' O ' ' HB2' ' A' ' 21' ' ' ALA . 6.3 tp60 -82.82 52.75 2.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.4 ' HB2' ' O ' ' A' ' 20' ' ' GLN . . . -179.59 -38.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.5 tt -64.7 -41.28 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -74.99 -26.4 59.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -66.74 -36.03 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.955 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m-80 -125.89 74.52 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tt -127.18 -69.39 0.75 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.964 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.6 t . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -88.56 -7.8 55.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.97 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.6 t -97.3 28.86 3.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.001 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.1 mt -137.23 -60.93 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 31.2 t -40.81 -58.94 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.417 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 5.7 t60 -40.28 -51.96 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.442 1.088 . . . . 0.0 109.575 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.426 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.5 OUTLIER -60.01 -46.95 87.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 11.6 t -46.95 -26.91 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 108.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.426 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.11 48.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.252 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 28.1 mm -138.52 -54.27 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -66.29 -42.84 87.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.954 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 15' ' ' TYR . 36.5 mt -62.97 -52.86 61.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -46.02 -34.71 4.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.1 ttt85 -55.18 -38.13 67.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' ILE . 48.3 m-85 -89.51 -24.84 21.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.3 t-105 -49.56 -33.86 16.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.62 35.49 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.979 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.439 ' N ' ' O ' ' A' ' 15' ' ' TYR . 29.1 mt -140.34 -48.81 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -47.64 -36.79 11.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -58.27 -37.09 74.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.416 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -94.2 57.56 2.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.283 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.416 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 7.4 mt -155.74 -61.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . 0.605 ' OE1' HD13 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -49.27 -25.65 2.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -56.48 -35.67 68.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.973 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -122.09 66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.605 HD13 ' OE1' ' A' ' 23' ' ' GLU . 3.1 tt -125.14 -64.97 1.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.4 tttt . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.343 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 94.9 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.43 -0.211 . . . . 0.0 110.43 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -109.24 -8.84 15.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.572 1.17 . . . . 0.0 109.997 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.7 t -92.8 42.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.996 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.433 HD13 ' HA ' ' A' ' 4' ' ' ILE . 14.7 mm -147.52 -60.3 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 9' ' ' ALA . 51.6 t -43.41 -59.05 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.86 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 44.3 t60 -43.52 -55.37 4.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.573 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 tt -51.58 -60.05 3.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -53.55 -29.22 35.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 108.306 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.86 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -59.38 -36.54 75.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 20.8 mt -80.61 -53.75 11.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.4 t -71.97 64.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 110.045 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 6.7 tp -175.4 -68.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -50.05 -50.94 46.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.1 ttm-85 -39.53 -41.9 1.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 40.0 m-85 -96.63 49.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -117.34 -52.99 2.47 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 38.1 t -64.75 -53.9 39.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.015 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 43.9 mt -46.71 -52.81 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.9 p -60.88 -37.11 81.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.397 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -39.38 -56.22 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -56.01 -44.68 78.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.401 ' N ' ' O ' ' A' ' 19' ' ' THR . 40.6 mm -58.75 -51.7 68.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.12 -25.14 68.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -58.58 -39.06 79.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 111.037 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -134.92 72.51 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tt -115.87 -57.04 2.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 6.1 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m -91.78 14.26 15.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 17.5 t -104.91 -26.74 12.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.0 mt -83.32 -59.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.34 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 59.4 t -40.68 -56.2 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 35.4 t60 -47.66 -55.57 9.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.629 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.427 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -56.54 -65.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.6 m -45.17 -27.77 0.66 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 108.299 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.427 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.26 56.03 3.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 25.3 mm -144.43 -50.85 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.579 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 0.5 OUTLIER -71.68 -42.92 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.956 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 11.3 tp -57.43 -61.51 2.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.41 -49.72 24.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -44.97 -47.32 11.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 110.286 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . 0.579 ' CD2' ' O ' ' A' ' 11' ' ' SER . 31.4 m-85 -78.23 -33.32 49.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 110.967 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.2 t-105 -48.7 -39.07 23.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 108.01 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.93 36.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 15' ' ' TYR . 62.9 mt -144.69 -59.86 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.423 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.7 m -44.81 -58.18 3.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.386 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 34.1 mm-40 -40.96 -61.8 0.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 110.292 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -40.59 -37.42 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.867 HG22 HD12 ' A' ' 26' ' ' LEU . 5.8 mt -81.77 -56.27 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.18 -26.6 0.5 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.0 m-85 -67.29 -43.43 81.77 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.956 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -133.93 73.93 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.867 HD12 HG22 ' A' ' 22' ' ' ILE . 1.6 tt -112.08 -68.88 0.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.6 m . . . . . 0 N--CA 1.454 -0.233 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 92.2 p -89.74 15.01 10.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.6 t -102.56 -29.78 11.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 19.7 mm -76.41 -58.43 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' ALA . 76.8 t -45.59 -53.37 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -47.08 -61.54 1.84 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.624 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -49.36 -51.79 32.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 65.8 m -57.82 -30.08 65.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.588 1.18 . . . . 0.0 108.293 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -96.07 38.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 26.6 mt -141.05 -49.14 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.7 t -69.12 -44.22 72.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.999 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 67.3 mt -59.76 -46.47 89.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.18 -57.82 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.57 -45.88 2.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 41.4 m-85 -93.5 48.17 1.29 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 43.6 t-105 -112.46 -60.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.2 t -55.79 -53.79 52.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.132 . . . . 0.0 110.0 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 4.3 mt -40.65 -60.53 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.33 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.5 m -58.76 -45.74 89.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.385 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -80.8 56.35 2.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 110.297 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.05 -45.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 66.5 mt -67.69 -61.46 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.2 -21.54 3.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -60.77 -36.36 78.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 110.968 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -144.64 82.49 1.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.82 -57.54 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 8.7 pttt . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.959 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 7.8 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 95.5 p -86.81 -10.11 54.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.3 t -93.35 40.13 1.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 110.036 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 86.4 mt -140.38 -60.94 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 9' ' ' ALA . 47.9 t -40.99 -61.6 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.848 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 46.8 t60 -40.1 -55.02 2.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.617 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.81 -54.82 42.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -52.65 -27.38 16.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 108.261 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.848 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -58.51 -43.66 89.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.535 HD12 ' O ' ' A' ' 6' ' ' HIS . 3.9 mp -75.24 -53.94 15.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.5 p -73.74 62.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.036 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.7 tp -176.89 -63.11 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -40.68 -40.64 1.34 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.274 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 44.5 ttt180 -51.08 -71.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 68.4 m-85 -64.59 -38.58 91.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.15 -52.57 7.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 107.994 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -39.92 -50.49 2.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.5 mm -52.89 -56.15 8.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 54.0 m -45.15 -46.77 12.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.408 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -42.56 -47.63 5.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -98.09 54.99 1.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.408 HD13 ' HA ' ' A' ' 22' ' ' ILE . 25.5 mm -147.34 -64.15 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 -75.65 62.55 1.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -167.13 -42.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 36.5 m120 -104.55 51.59 0.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.4 mt -136.02 -64.6 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.5 mttt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.94 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.509 ' O ' HG22 ' A' ' 1' ' ' THR . 27.3 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.38 -0.23 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 m -85.08 -14.7 46.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 110.028 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 26.2 t -71.77 -29.01 64.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.0 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 34.5 mm -77.85 -58.31 4.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.428 ' O ' ' N ' ' A' ' 9' ' ' ALA . 40.3 t -40.77 -58.5 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.563 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 1.4 t-80 -41.7 -63.62 0.69 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.581 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 tp -47.42 -64.11 0.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -48.3 -26.85 2.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.563 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -84.21 51.53 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.0 mm -140.77 -52.3 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.314 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 t -73.18 -43.17 61.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 28.5 tp -60.69 -59.97 4.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -42.75 -45.96 4.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.34 -50.59 16.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -77.32 -33.31 55.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -46.56 -61.43 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.97 -59.41 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 29.7 mm -45.63 -60.98 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 21.2 m -41.36 -55.7 2.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 110.356 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 94.0 mt-30 -47.07 -39.5 13.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 110.278 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.462 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -89.19 49.92 1.85 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.462 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 15.5 mt -155.66 -54.64 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.6 -26.63 1.54 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.5 m-85 -63.67 -49.36 73.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -100.48 61.02 1.02 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.9 tp -144.97 -69.34 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.429 ' CA ' HD12 ' A' ' 4' ' ' ILE . 16.2 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.9 p -86.81 -14.53 41.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.007 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -92.26 33.98 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.429 HD12 ' CA ' ' A' ' 1' ' ' THR . 5.6 mt -131.04 -60.34 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.426 ' O ' ' N ' ' A' ' 8' ' ' CYS . 43.2 t -40.62 -59.66 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . 15.7 t60 -40.83 -61.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.608 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -51.85 -38.71 57.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.426 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.1 OUTLIER -66.74 -27.69 67.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 108.279 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -92.13 51.12 1.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 32.4 mt -149.92 -48.95 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 30.4 t -42.72 -44.19 4.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' TYR . 1.8 pp -62.39 -54.48 39.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . 0.407 ' N ' HD12 ' A' ' 12' ' ' LEU . 35.7 t70 -42.52 -41.22 2.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -55.53 -44.68 76.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 12' ' ' LEU . 55.6 m-85 -80.95 -32.15 34.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.138 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.9 t-105 -44.56 -66.5 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.01 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.73 -56.18 1.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 109.996 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.0 mm -46.3 -56.92 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.361 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -51.95 -54.64 27.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 0.0 110.384 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.459 ' HG3' ' CE2' ' A' ' 24' ' ' TYR . 9.5 tp60 -52.88 -56.21 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -41.33 -32.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 11.9 mt -82.64 -45.92 19.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 20' ' ' GLN . 23.1 mm-40 -55.26 -26.75 41.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 110.26 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . 0.459 ' CE2' ' HG3' ' A' ' 20' ' ' GLN . 3.6 m-85 -59.98 -44.76 94.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 111.028 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -134.98 80.19 1.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.94 -65.36 1.18 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 4.7 tttt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.975 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 22.9 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.8 m -85.48 -15.06 44.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.117 . . . . 0.0 110.006 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.56 25.72 3.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 0.0 110.024 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 9.5 mt -123.83 -62.49 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 62.2 t -43.17 -59.13 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.646 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 57.7 t60 -40.47 -43.3 1.8 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.603 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 10' ' ' ILE . 1.0 OUTLIER -59.32 -68.2 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -50.09 -28.81 7.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -62.7 -38.4 90.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 mt -79.04 -53.52 13.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 66.9 m -41.6 -41.25 2.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.999 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -94.39 58.38 2.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -148.73 -48.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.353 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.3 -40.93 5.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -82.19 -35.35 28.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 110.973 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -44.54 -58.85 2.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 0.0 108.017 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 7.1 t -48.75 -62.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 110.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 57.3 mt -45.05 -58.88 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -43.9 -39.97 4.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.57 ' O ' ' HB2' ' A' ' 21' ' ' ALA . 7.5 tt0 -79.88 54.15 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.57 ' HB2' ' O ' ' A' ' 20' ' ' GLN . . . 171.98 42.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 94.2 mt -141.96 -60.72 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -72.7 64.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -161.52 -45.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -116.6 39.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 12.6 tp -137.5 -62.03 0.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.5 tttp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.264 -179.992 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.7 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.6 m -85.07 -15.48 43.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 110.008 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.81 30.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 5.0 mt -137.16 -60.94 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.075 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -43.67 -60.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.765 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 17.4 t60 -42.94 -53.99 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.613 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 10' ' ' ILE . 2.3 tt -49.64 -65.89 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -51.17 -29.1 12.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 108.343 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.765 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -65.99 -35.19 79.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.435 ' N ' ' O ' ' A' ' 7' ' ' LEU . 36.2 mm -79.57 -47.77 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 14' ' ' ARG . 0.5 OUTLIER -39.66 -81.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.998 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.1 pp -40.43 -47.88 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -44.14 -50.04 8.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 11' ' ' SER . 12.7 ttt-85 -42.5 -52.6 4.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 110.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . 0.766 ' HA ' HD12 ' A' ' 18' ' ' ILE . 87.5 m-85 -75.57 -36.33 60.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.935 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.2 t-105 -44.51 -56.75 4.05 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.27 -45.67 87.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 109.996 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.766 HD12 ' HA ' ' A' ' 15' ' ' TYR . 84.4 mt -50.52 -67.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.462 HG23 ' O ' ' A' ' 15' ' ' TYR . 63.6 p -43.15 -47.2 6.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 110.362 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -79.69 54.88 1.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -166.79 -50.64 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.122 . . . . 0.0 109.292 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 95.8 mt -54.16 -66.12 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -85.15 -25.97 27.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -67.89 -24.23 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -137.45 76.8 1.6 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.471 HD23 ' HB2' ' A' ' 27' ' ' LYS . 0.6 OUTLIER -136.17 -60.78 0.72 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.471 ' HB2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.4 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.358 -0.238 . . . . 0.0 110.358 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.1 m -109.58 -14.25 14.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -94.39 -28.14 15.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.022 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 40.2 mm -78.45 -64.02 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.358 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 46.6 t -40.66 -59.79 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.2 t60 -40.58 -54.15 2.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.61 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -50.75 -47.26 59.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.5 OUTLIER -51.3 -23.59 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 108.345 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -109.37 41.56 1.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 68.2 mt -148.53 -48.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.56 -41.55 54.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 13' ' ' ASP . 6.2 tp -73.39 -58.87 3.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 12' ' ' LEU . 1.1 m-20 -40.53 -46.7 2.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.05 -69.94 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 -67.97 -41.51 82.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.974 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . 0.446 ' O ' ' N ' ' A' ' 19' ' ' THR . 0.1 OUTLIER -45.3 -56.64 4.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 108.017 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' TRP . 35.7 t -39.42 -39.33 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.771 HG22 HD11 ' A' ' 22' ' ' ILE . 44.8 mt -75.58 -46.54 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' TRP . 13.1 m -51.19 -42.98 61.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.102 . . . . 0.0 110.414 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.69 47.3 1.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 110.293 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -175.95 36.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.087 . . . . 0.0 109.34 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.771 HD11 HG22 ' A' ' 18' ' ' ILE . 81.5 mt -136.46 -68.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -52.11 -21.85 3.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.125 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 44.2 t80 -59.94 -35.27 74.57 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.135 . . . . 0.0 111.031 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -143.73 82.45 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 tp -127.75 -63.2 1.04 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.5 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.1 t -86.59 -15.21 40.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.01 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . 0.441 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -88.88 42.39 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.008 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.441 HD13 ' O ' ' A' ' 3' ' ' SER . 35.9 mm -145.16 -60.33 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.343 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 76.6 t -42.91 -58.23 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.43 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 31.6 t60 -44.34 -39.66 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER -73.97 -40.84 62.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 42.8 m -64.5 -29.13 70.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 108.228 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -53.15 -33.18 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.4 mp -83.0 -57.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.3 p -74.68 64.53 1.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.021 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -174.04 -57.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -46.83 -52.42 14.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -38.99 -40.74 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 65.0 m-85 -90.17 47.56 1.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.1 t-105 -118.84 -66.44 1.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 107.997 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ILE . 38.1 t -43.51 -62.88 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.043 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' SER . 2.7 mp -40.66 -57.65 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.26 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 17.9 m -51.17 -59.12 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.427 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -39.85 -56.27 1.81 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.284 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.446 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -44.01 -52.32 7.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 7.9 mt -62.38 -57.19 13.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -46.39 -25.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.363 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . 0.446 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 2.5 t80 -61.8 -41.57 97.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -138.84 78.9 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.443 HD23 ' C ' ' A' ' 26' ' ' LEU . 9.7 tt -118.54 -57.93 2.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.469 1.106 . . . . 0.0 109.262 -179.992 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.6 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.432 -0.21 . . . . 0.0 110.432 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -112.94 -15.88 12.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.978 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.9 t -104.98 20.4 18.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.005 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 17.3 mm -128.89 -54.97 1.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 53.1 t -44.35 -51.34 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.427 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 12.9 t60 -48.81 -64.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.58 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -49.45 -48.7 47.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -25.97 3.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 108.26 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.427 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -93.15 43.43 1.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 57.6 mt -149.56 -58.59 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.5 -42.33 70.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.2 tp -63.41 -53.71 48.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -42.92 -48.99 5.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -36.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.137 . . . . 0.0 110.332 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -94.15 49.17 1.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 49.7 t-105 -123.63 -66.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.945 -1.131 . . . . 0.0 107.945 -179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 14.4 t -48.6 -46.5 39.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.03 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 49.9 mm -54.94 -52.36 44.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 22' ' ' ILE . 10.7 m -55.57 -50.9 68.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 24' ' ' TYR . 1.3 mt-30 -41.48 -51.27 3.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -52.28 -43.6 64.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 19' ' ' THR . 22.9 mm -60.55 -49.46 84.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -68.34 -22.04 64.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . 0.426 ' N ' ' O ' ' A' ' 20' ' ' GLN . 4.6 t80 -64.55 -33.58 76.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.12 . . . . 0.0 111.049 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -143.5 82.27 1.73 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.2 tp -129.81 -66.34 0.8 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.2 ttpp . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.964 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.7 p . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -112.4 -15.67 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.006 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.83 25.8 9.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.979 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.5 mp -138.57 -50.37 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 9' ' ' ALA . 55.7 t -52.84 -58.86 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.78 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 5.9 t60 -42.97 -46.62 5.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.573 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.51 -67.02 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.14 -24.76 4.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.78 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -65.75 -37.22 85.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 58.9 mt -78.72 -51.21 17.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 24.3 t -76.03 64.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.1 mt -163.93 -54.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ASP . . . . . 0.428 ' O ' ' N ' ' A' ' 16' ' ' TRP . 0.8 OUTLIER -74.92 -39.43 61.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.2 tmt_? -47.74 -29.02 2.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.28 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 88.3 m-85 -79.27 -31.58 43.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.933 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . 0.428 ' N ' ' O ' ' A' ' 13' ' ' ASP . 42.4 t-105 -44.28 -66.32 0.4 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 107.991 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 m -49.36 -57.48 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.002 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.431 HD13 ' HA ' ' A' ' 18' ' ' ILE . 27.2 mm -42.31 -60.03 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.451 ' HA ' HD12 ' A' ' 22' ' ' ILE . 3.0 m -42.73 -57.81 2.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.108 . . . . 0.0 110.354 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -48.35 -56.74 7.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -106.69 63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.451 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.4 tt -76.23 -40.91 36.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -24.49 50.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.319 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 81.1 t80 -56.41 -37.95 70.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -141.51 82.28 1.81 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.406 1.067 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.4 tp -121.27 -66.29 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.441 HG23 ' N ' ' A' ' 2' ' ' SER . 8.1 t . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.442 -0.207 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.441 ' N ' HG23 ' A' ' 1' ' ' THR . 24.1 t -88.77 -15.38 34.83 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 110.031 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -91.11 36.35 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.103 . . . . 0.0 109.993 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 12.5 mt -134.55 -64.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 70.0 t -41.31 -58.27 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.682 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 11.2 t60 -40.99 -48.86 3.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.482 1.114 . . . . 0.0 109.595 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.404 ' O ' ' N ' ' A' ' 10' ' ' ILE . 0.4 OUTLIER -64.89 -53.21 50.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -50.49 -29.06 9.59 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.499 1.124 . . . . 0.0 108.298 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.682 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -62.15 -37.56 85.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.404 ' N ' ' O ' ' A' ' 7' ' ' LEU . 38.2 mm -78.82 -60.63 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 96.2 p -75.05 64.61 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.987 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 15' ' ' TYR . 9.7 tp -159.3 -60.62 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.1 t70 -40.72 -47.91 2.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -42.07 -41.88 2.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.133 . . . . 0.0 110.335 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . 0.423 ' N ' ' O ' ' A' ' 12' ' ' LEU . 30.4 m-85 -105.0 47.37 0.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 37.8 t-105 -121.05 -69.13 0.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 108.012 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.09 -53.71 12.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.037 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 58.1 mt -51.1 -60.37 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.9 m -39.7 -59.9 1.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -46.52 -57.97 4.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -107.64 62.64 0.62 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 109.314 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 3.4 tt -81.63 -42.86 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.428 ' OE1' HD22 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -55.58 -22.87 24.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -56.58 -34.79 67.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.03 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -141.22 80.92 1.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 0.0 109.323 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.428 HD22 ' OE1' ' A' ' 23' ' ' GLU . 18.3 tp -122.08 -71.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.08 80.8 1.96 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -88.33 162.77 16.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 0.0 110.315 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 42.2 m 42.34 68.11 2.96 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.4 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 133.56 16.68 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.501 1.79 . . . . 0.0 110.929 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.52 118.19 36.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 110.28 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.351 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 21.3 m . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.1 t -90.25 14.34 12.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.56 1.162 . . . . 0.0 110.047 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 7.4 t -104.93 -28.44 11.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.11 . . . . 0.0 110.011 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.3 mm -76.49 -60.81 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 61.4 t -40.96 -59.51 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.596 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 16.1 t-80 -41.16 -60.26 1.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.626 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.405 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER -48.84 -60.92 2.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.366 179.932 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -45.38 -28.98 0.95 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.353 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.596 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -82.31 56.51 3.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.7 mt -150.74 -57.87 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -71.04 -41.72 70.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.045 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 14.4 tp -63.86 -49.21 73.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -45.58 -50.16 13.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 4.4 ttm105 -50.99 -43.67 60.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 9.6 m-85 -104.55 40.26 1.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 14.2 t-105 -116.94 -64.6 1.29 Allowed 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -40.35 -54.1 2.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.924 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 11.0 mt -48.44 -54.5 4.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 20.0 m -53.93 -38.94 65.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -78.03 55.82 1.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.97 -59.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.279 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 96.4 mt -60.16 -80.93 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -57.19 -25.88 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 110.263 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 78.8 t80 -56.92 -40.78 76.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 111.013 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 -128.34 58.27 1.55 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.491 ' HA ' HD22 ' A' ' 26' ' ' LEU . 0.2 OUTLIER -91.38 -72.53 0.58 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 mttt -99.04 62.58 1.29 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -143.43 139.46 29.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.344 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.629 ' O ' HG23 ' A' ' 29' ' ' THR . 8.7 t -125.86 84.05 61.64 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.125 . . . . 0.0 110.416 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -179.13 4.68 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.457 1.767 . . . . 0.0 111.027 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -94.41 101.98 13.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 110.294 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.2 ptt180 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.993 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 11.9 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.31 12.89 25.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.981 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -103.94 -26.1 12.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 31.2 mm -84.98 -60.92 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.41 ' O ' ' N ' ' A' ' 9' ' ' ALA . 56.1 t -43.06 -61.22 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.801 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 2.0 t60 -42.29 -49.3 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.583 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.45 -64.69 0.76 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.2 m -52.27 -23.44 5.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 108.295 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.801 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -69.31 -36.87 77.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 12.1 mm -83.46 -53.7 10.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.484 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 42.1 m -45.14 -42.2 8.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.956 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.412 ' O ' ' N ' ' A' ' 15' ' ' TYR . 15.7 tp -53.66 -61.77 2.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -40.98 -51.26 3.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -40.18 -41.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . 0.484 ' CD2' ' O ' ' A' ' 11' ' ' SER . 62.1 m-85 -91.12 48.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.989 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -114.12 -56.63 2.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 108.006 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -60.62 -51.61 68.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 109.986 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.653 ' O ' HD12 ' A' ' 22' ' ' ILE . 9.2 mt -49.23 -55.49 3.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.086 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 m -45.61 -49.36 14.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.414 ' C ' ' N ' ' A' ' 22' ' ' ILE . 11.8 tt0 -53.64 -60.09 3.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -44.34 -27.95 0.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.653 HD12 ' O ' ' A' ' 18' ' ' ILE . 1.2 mp -86.24 -51.45 13.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.589 ' OE2' HD13 ' A' ' 26' ' ' LEU . 3.1 mm-40 -44.75 -26.15 0.36 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . 0.408 ' N ' ' C ' ' A' ' 22' ' ' ILE . 1.4 m-85 -48.63 -37.16 17.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 110.977 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.5 m-80 -129.66 75.48 1.65 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.589 HD13 ' OE2' ' A' ' 23' ' ' GLU . 10.2 tt -127.06 -62.17 1.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.43 ' HB2' HD23 ' A' ' 26' ' ' LEU . 4.7 ttpm? -128.04 63.5 1.4 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.79 156.25 19.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.704 ' O ' HG23 ' A' ' 29' ' ' THR . 11.1 t -129.55 81.3 70.12 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 110.39 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 87.29 1.33 Allowed 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.494 1.786 . . . . 0.0 110.995 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 1.1 mtt180 -149.14 90.07 1.71 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 110.299 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.297 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.8 t -85.87 -14.83 43.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 110.002 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.61 -28.23 67.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.027 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 2.7 mp -78.9 -58.8 3.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.5 t -40.67 -60.25 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.406 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -54.33 -53.13 58.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 109.626 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 26.6 tp -49.95 -49.82 48.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.21 -24.77 4.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -102.17 42.09 1.17 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 42.8 mt -151.52 -55.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.313 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.63 60.8 2.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.035 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.46 HD22 ' HA ' ' A' ' 12' ' ' LEU . 0.2 OUTLIER -155.75 -62.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 15.3 t70 -49.14 -46.78 45.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -39.81 -52.23 2.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 110.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . 0.543 ' HA ' HD12 ' A' ' 18' ' ' ILE . 93.8 m-85 -75.56 -36.49 60.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 110.968 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.9 t-105 -44.96 -61.39 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 15.8 t -52.18 -51.57 57.3 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.967 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.543 HD12 ' HA ' ' A' ' 15' ' ' TYR . 66.1 mt -51.25 -64.08 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.463 ' HA ' HD12 ' A' ' 22' ' ' ILE . 14.0 m -41.51 -52.53 3.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.375 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -42.31 -35.09 0.9 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -86.85 52.59 2.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.463 HD12 ' HA ' ' A' ' 19' ' ' THR . 53.1 mt -147.61 -66.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -73.61 72.67 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -171.07 -39.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.99 42.69 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 23.9 tp -139.36 -71.08 0.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.46 62.23 1.59 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.2 ttt180 -139.84 162.35 35.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.303 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -117.19 80.28 11.86 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.139 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 138.32 22.88 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.498 1.789 . . . . 0.0 110.985 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 3.7 mtt-85 -135.85 143.11 44.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 110.296 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.451 1.094 . . . . 0.0 110.327 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.6 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.6 t -86.85 -15.77 38.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.999 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 t -91.14 42.73 1.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 0.0 110.019 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 78.4 mt -141.82 -59.95 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 47.7 t -40.62 -61.47 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 3.7 t60 -46.39 -59.31 3.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.61 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 18.1 mt -51.02 -53.59 32.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -51.53 -28.67 14.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 108.282 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -90.22 51.78 2.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 23.9 mm -142.22 -52.76 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.62 -43.54 31.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 110.042 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.8 tp -60.16 -61.1 2.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -45.96 -51.31 13.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -46.01 3.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 37.9 m-85 -78.69 -36.59 43.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -44.51 -64.61 0.65 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 107.992 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 t -49.41 -54.1 19.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.996 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 67.5 mt -45.49 -64.33 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.8 p -56.25 -36.67 68.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -50.61 -55.47 16.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -88.0 48.24 1.61 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 79.9 mt -145.39 -48.9 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.48 -25.83 68.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.287 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . 0.432 ' O ' ' CZ ' ' A' ' 28' ' ' ARG . 2.3 m-85 -52.24 -45.38 65.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.999 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -112.26 68.09 0.66 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 13.4 tp -142.67 -72.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 109.299 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 15.2 tptt -133.7 70.64 1.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.432 ' CZ ' ' O ' ' A' ' 24' ' ' TYR . 0.0 OUTLIER -95.26 168.75 10.55 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.305 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.496 HG22 ' O ' ' A' ' 29' ' ' THR . 8.1 m 61.52 66.35 1.59 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 110.382 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -179.14 4.7 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.531 1.806 . . . . 0.0 110.997 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 79.2 mtt85 -113.32 85.31 2.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 110.301 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 23.3 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 11.5 t -85.53 -13.87 47.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -91.66 40.32 1.03 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.035 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 20.5 mt -138.77 -60.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 9' ' ' ALA . 48.5 t -41.18 -59.52 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.873 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 13.7 t60 -44.64 -51.16 9.37 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 109.59 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.39 -62.95 1.34 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.4 m -51.57 -27.66 11.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 108.321 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.873 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -59.08 -46.69 87.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.775 HD12 ' O ' ' A' ' 6' ' ' HIS . 3.4 mp -78.05 -50.42 19.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -70.78 62.91 0.28 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 110.038 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.7 mt -157.68 -61.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -41.25 -53.69 3.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.3 tmt_? -39.45 -42.02 1.05 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 110.269 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -93.36 47.96 1.28 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 111.015 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 46.0 t-105 -115.41 -68.69 0.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 107.995 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 10.0 t -44.14 -55.07 5.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 110.007 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 3.1 mp -49.18 -62.14 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.8 m -39.2 -53.48 1.88 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.365 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 -77.84 55.83 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.467 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -178.79 -43.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.6 tt -54.86 -42.94 65.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 23.9 tt0 -68.07 -25.34 65.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.095 . . . . 0.0 110.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . 0.467 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 7.6 t80 -57.04 -38.87 73.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 5.6 m-80 -129.62 73.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tp -118.61 -66.54 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.3 tttt -134.81 62.56 1.64 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.31 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.5 mtt85 -103.99 168.85 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.263 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 40.1 m 61.71 66.95 1.41 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.452 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -179.15 4.7 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.434 1.755 . . . . 0.0 111.016 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.5 124.05 44.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 110.266 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.9 mtt85 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.273 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.391 -0.225 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.34 12.83 25.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.05 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -104.78 -28.14 11.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.994 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 38.4 mt -75.24 -60.94 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 66.1 t -41.23 -59.89 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.654 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 2.1 t60 -42.05 -59.0 1.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.544 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.42 -42.99 88.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.2 t -52.94 -27.9 21.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.654 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -54.06 -38.32 65.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 2.5 mp -81.74 -55.4 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.51 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 51.9 m -44.72 -42.76 7.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 tp -56.88 -60.36 3.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -46.52 -52.1 14.03 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.345 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -41.1 -45.17 2.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 110.276 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . 0.51 ' CD2' ' O ' ' A' ' 11' ' ' SER . 53.1 m-85 -80.74 -31.59 35.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 111.04 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.3 t-105 -50.75 -56.29 12.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 108.008 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -83.78 53.58 2.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.996 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 7.5 mt -151.85 -57.01 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.335 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -66.82 -36.57 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.4 ' O ' ' HB2' ' A' ' 21' ' ' ALA . 6.3 tp60 -82.82 52.75 2.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.4 ' HB2' ' O ' ' A' ' 20' ' ' GLN . . . -179.59 -38.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.5 tt -64.7 -41.28 91.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -74.99 -26.4 59.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.266 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -66.74 -36.03 81.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 110.955 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m-80 -125.89 74.52 1.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tt -127.18 -69.39 0.75 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.4 ttpt -134.71 63.29 1.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 5.7 mtp180 -85.48 159.84 19.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 110.324 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 73.4 p -110.47 159.92 30.43 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 110.398 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 78.75 2.82 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.481 1.78 . . . . 0.0 110.96 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -134.34 147.71 50.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.331 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 11.3 mtm105 . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.297 -179.965 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 4.6 t . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -88.56 -7.8 55.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.97 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.6 t -97.3 28.86 3.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.001 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.1 mt -137.23 -60.93 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 31.2 t -40.81 -58.94 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.417 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 5.7 t60 -40.28 -51.96 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.442 1.088 . . . . 0.0 109.575 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.426 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.5 OUTLIER -60.01 -46.95 87.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 11.6 t -46.95 -26.91 1.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 108.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.426 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.11 48.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.252 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 28.1 mm -138.52 -54.27 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -66.29 -42.84 87.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 0.0 109.954 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 15' ' ' TYR . 36.5 mt -62.97 -52.86 61.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -46.02 -34.71 4.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.1 ttt85 -55.18 -38.13 67.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' ILE . 48.3 m-85 -89.51 -24.84 21.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 110.991 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.3 t-105 -49.56 -33.86 16.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.62 35.49 1.66 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 109.979 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.439 ' N ' ' O ' ' A' ' 15' ' ' TYR . 29.1 mt -140.34 -48.81 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 2.5 m -47.64 -36.79 11.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -58.27 -37.09 74.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.416 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -94.2 57.56 2.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 109.283 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.416 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 7.4 mt -155.74 -61.72 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.605 ' OE1' HD13 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -49.27 -25.65 2.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -56.48 -35.67 68.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.15 . . . . 0.0 110.973 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -122.09 66.16 0.92 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.605 HD13 ' OE1' ' A' ' 23' ' ' GLU . 3.1 tt -125.14 -64.97 1.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 14.4 tttt -134.98 68.9 1.46 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 109.343 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -125.38 168.94 12.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 110.326 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 26.7 m 61.73 70.74 0.83 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 110.455 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 66.11 6.02 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.451 1.764 . . . . 0.0 111.005 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 8.3 ptt85 -103.44 126.59 50.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.326 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 94.9 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.43 -0.211 . . . . 0.0 110.43 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -109.24 -8.84 15.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.572 1.17 . . . . 0.0 109.997 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.7 t -92.8 42.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.996 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.433 HD13 ' HA ' ' A' ' 4' ' ' ILE . 14.7 mm -147.52 -60.3 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 9' ' ' ALA . 51.6 t -43.41 -59.05 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.86 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 44.3 t60 -43.52 -55.37 4.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.573 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 tt -51.58 -60.05 3.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -53.55 -29.22 35.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 108.306 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.86 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -59.38 -36.54 75.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 20.8 mt -80.61 -53.75 11.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.4 t -71.97 64.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 110.045 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 6.7 tp -175.4 -68.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -50.05 -50.94 46.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 1.1 ttm-85 -39.53 -41.9 1.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.322 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 40.0 m-85 -96.63 49.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.994 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -117.34 -52.99 2.47 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 38.1 t -64.75 -53.9 39.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.015 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 43.9 mt -46.71 -52.81 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.401 ' O ' ' N ' ' A' ' 22' ' ' ILE . 3.9 p -60.88 -37.11 81.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.397 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -39.38 -56.22 1.61 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -56.01 -44.68 78.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.401 ' N ' ' O ' ' A' ' 19' ' ' THR . 40.6 mm -58.75 -51.7 68.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.12 -25.14 68.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 0.0 110.272 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -58.58 -39.06 79.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 111.037 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -134.92 72.51 1.46 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 tt -115.87 -57.04 2.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -95.18 66.05 2.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.09 162.74 32.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 110.33 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 42.2 p -75.75 157.7 83.65 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 110.433 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -179.09 4.63 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.478 1.778 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.33 168.73 12.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.328 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 6.1 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m -91.78 14.26 15.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 109.996 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 17.5 t -104.91 -26.74 12.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.99 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.0 mt -83.32 -59.5 2.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.34 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 59.4 t -40.68 -56.2 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 35.4 t60 -47.66 -55.57 9.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 109.629 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.427 ' C ' ' N ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -56.54 -65.13 0.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.6 m -45.17 -27.77 0.66 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 108.299 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.427 ' N ' ' C ' ' A' ' 7' ' ' LEU . . . -87.26 56.03 3.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 25.3 mm -144.43 -50.85 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.579 ' O ' ' CD2' ' A' ' 15' ' ' TYR . 0.5 OUTLIER -71.68 -42.92 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.956 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 11.3 tp -57.43 -61.51 2.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.41 -49.72 24.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 7.4 mtt-85 -44.97 -47.32 11.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 110.286 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . 0.579 ' CD2' ' O ' ' A' ' 11' ' ' SER . 31.4 m-85 -78.23 -33.32 49.9 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 110.967 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 45.2 t-105 -48.7 -39.07 23.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 108.01 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.93 36.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 15' ' ' TYR . 62.9 mt -144.69 -59.86 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.423 ' O ' ' N ' ' A' ' 22' ' ' ILE . 2.7 m -44.81 -58.18 3.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.386 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 34.1 mm-40 -40.96 -61.8 0.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 110.292 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -40.59 -37.42 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.867 HG22 HD12 ' A' ' 26' ' ' LEU . 5.8 mt -81.77 -56.27 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.271 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -45.18 -26.6 0.5 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 5.0 m-85 -67.29 -43.43 81.77 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.956 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -133.93 73.93 1.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.285 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.867 HD12 HG22 ' A' ' 22' ' ' ILE . 1.6 tt -112.08 -68.88 0.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.28 59.01 0.96 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.77 165.01 15.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.331 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 36.9 m 62.58 85.93 0.16 Allowed Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.381 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 92.16 1.0 Allowed 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.478 1.778 . . . . 0.0 111.016 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.82 151.23 52.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.6 m . . . . . 0 N--CA 1.454 -0.233 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 92.2 p -89.74 15.01 10.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 110.015 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.6 t -102.56 -29.78 11.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 19.7 mm -76.41 -58.43 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' ALA . 76.8 t -45.59 -53.37 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -47.08 -61.54 1.84 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.624 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -49.36 -51.79 32.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 65.8 m -57.82 -30.08 65.44 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.588 1.18 . . . . 0.0 108.293 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 5' ' ' VAL . . . -96.07 38.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 26.6 mt -141.05 -49.14 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.7 t -69.12 -44.22 72.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.999 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 67.3 mt -59.76 -46.47 89.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.18 -57.82 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.57 -45.88 2.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 41.4 m-85 -93.5 48.17 1.29 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 43.6 t-105 -112.46 -60.96 1.8 Allowed 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.2 t -55.79 -53.79 52.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.51 1.132 . . . . 0.0 110.0 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 4.3 mt -40.65 -60.53 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.442 1.089 . . . . 0.0 109.33 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.5 m -58.76 -45.74 89.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.385 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -80.8 56.35 2.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.451 1.094 . . . . 0.0 110.297 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -169.05 -45.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 66.5 mt -67.69 -61.46 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.2 -21.54 3.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -60.77 -36.36 78.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 110.968 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -144.64 82.49 1.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.82 -57.54 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 8.7 pttt -116.41 61.82 0.72 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 109.292 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -135.51 125.29 25.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 110.249 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 59.6 p 39.4 65.94 3.21 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 110.418 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 132.09 15.05 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.497 1.788 . . . . 0.0 111.033 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.2 85.46 2.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.264 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 25.0 mtm180 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.274 179.996 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 7.8 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 95.5 p -86.81 -10.11 54.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 109.98 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.3 t -93.35 40.13 1.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 110.036 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 86.4 mt -140.38 -60.94 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 9' ' ' ALA . 47.9 t -40.99 -61.6 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.848 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 46.8 t60 -40.1 -55.02 2.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.617 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.81 -54.82 42.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -52.65 -27.38 16.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 108.261 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.848 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -58.51 -43.66 89.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.535 HD12 ' O ' ' A' ' 6' ' ' HIS . 3.9 mp -75.24 -53.94 15.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.5 p -73.74 62.25 0.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.036 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.7 tp -176.89 -63.11 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -40.68 -40.64 1.34 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.274 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 44.5 ttt180 -51.08 -71.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 68.4 m-85 -64.59 -38.58 91.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.991 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.15 -52.57 7.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 107.994 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -39.92 -50.49 2.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 110.015 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.5 mm -52.89 -56.15 8.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 54.0 m -45.15 -46.77 12.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.408 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -42.56 -47.63 5.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.284 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -98.09 54.99 1.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.408 HD13 ' HA ' ' A' ' 22' ' ' ILE . 25.5 mm -147.34 -64.15 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 -75.65 62.55 1.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.331 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -167.13 -42.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 36.5 m120 -104.55 51.59 0.77 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.4 mt -136.02 -64.6 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.5 mttt -113.87 67.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 27.1 ptt180 -112.51 157.59 20.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.567 ' O ' HG23 ' A' ' 29' ' ' THR . 8.7 t -153.31 66.08 5.74 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.38 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -179.28 4.84 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.485 1.781 . . . . 0.0 110.993 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 15.1 mtm180 -113.45 137.41 51.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.308 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 110.309 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.509 ' O ' HG22 ' A' ' 1' ' ' THR . 27.3 m . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.38 -0.23 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.1 m -85.08 -14.7 46.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 110.028 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 26.2 t -71.77 -29.01 64.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.0 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 34.5 mm -77.85 -58.31 4.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.102 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.428 ' O ' ' N ' ' A' ' 9' ' ' ALA . 40.3 t -40.77 -58.5 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.563 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 1.4 t-80 -41.7 -63.62 0.69 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.581 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 tp -47.42 -64.11 0.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -48.3 -26.85 2.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.563 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -84.21 51.53 2.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 17.0 mm -140.77 -52.3 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.314 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.1 t -73.18 -43.17 61.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.102 . . . . 0.0 109.991 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 28.5 tp -60.69 -59.97 4.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.33 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -42.75 -45.96 4.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -46.34 -50.59 16.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 31.2 m-85 -77.32 -33.31 55.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.995 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 42.2 t-105 -46.56 -61.43 1.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.97 -59.41 3.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.986 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 29.7 mm -45.63 -60.98 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 21.2 m -41.36 -55.7 2.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 110.356 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 94.0 mt-30 -47.07 -39.5 13.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 110.278 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.462 ' O ' ' CG1' ' A' ' 22' ' ' ILE . . . -89.19 49.92 1.85 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.462 ' CG1' ' O ' ' A' ' 21' ' ' ALA . 15.5 mt -155.66 -54.64 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -47.6 -26.63 1.54 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 4.5 m-85 -63.67 -49.36 73.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -100.48 61.02 1.02 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 1.143 . . . . 0.0 109.279 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.9 tp -144.97 -69.34 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.99 68.28 1.47 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 20.9 ptt180 -109.15 -178.44 3.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.299 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.699 ' O ' HG23 ' A' ' 29' ' ' THR . 13.7 t -116.61 88.32 24.2 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 110.373 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 158.18 42.57 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.437 1.756 . . . . 0.0 111.045 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -105.13 129.87 53.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.423 1.077 . . . . 0.0 110.302 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 6.4 ttt180 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 0.0 110.309 179.989 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.429 ' CA ' HD12 ' A' ' 4' ' ' ILE . 16.2 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.9 p -86.81 -14.53 41.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 0.0 110.007 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -92.26 33.98 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 109.991 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.429 HD12 ' CA ' ' A' ' 1' ' ' THR . 5.6 mt -131.04 -60.34 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 109.346 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.426 ' O ' ' N ' ' A' ' 8' ' ' CYS . 43.2 t -40.62 -59.66 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . 15.7 t60 -40.83 -61.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.608 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -51.85 -38.71 57.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.143 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.426 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.1 OUTLIER -66.74 -27.69 67.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 108.279 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 6' ' ' HIS . . . -92.13 51.12 1.74 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 32.4 mt -149.92 -48.95 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 30.4 t -42.72 -44.19 4.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.996 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' TYR . 1.8 pp -62.39 -54.48 39.79 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.439 1.087 . . . . 0.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . 0.407 ' N ' HD12 ' A' ' 12' ' ' LEU . 35.7 t70 -42.52 -41.22 2.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -55.53 -44.68 76.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . 0.444 ' N ' ' O ' ' A' ' 12' ' ' LEU . 55.6 m-85 -80.95 -32.15 34.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.138 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.9 t-105 -44.56 -66.5 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.01 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -39.73 -56.18 1.78 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 109.996 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 44.0 mm -46.3 -56.92 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 109.361 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -51.95 -54.64 27.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.105 . . . . 0.0 110.384 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.459 ' HG3' ' CE2' ' A' ' 24' ' ' TYR . 9.5 tp60 -52.88 -56.21 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.323 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -41.33 -32.53 0.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 11.9 mt -82.64 -45.92 19.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 20' ' ' GLN . 23.1 mm-40 -55.26 -26.75 41.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 110.26 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . 0.459 ' CE2' ' HG3' ' A' ' 20' ' ' GLN . 3.6 m-85 -59.98 -44.76 94.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 111.028 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -134.98 80.19 1.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.94 -65.36 1.18 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 4.7 tttt -123.72 77.61 1.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 3.2 mtp180 -84.99 168.85 14.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 110.344 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.503 HG22 ' O ' ' A' ' 29' ' ' THR . 8.5 m 61.48 66.08 1.66 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 110.395 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -179.13 4.69 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.488 1.783 . . . . 0.0 110.981 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 2.8 mtm180 -109.25 86.97 2.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.269 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 37.8 mtt180 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 110.304 179.988 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 22.9 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 26.8 m -85.48 -15.06 44.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.117 . . . . 0.0 110.006 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -94.56 25.72 3.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 0.0 110.024 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 9.5 mt -123.83 -62.49 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 62.2 t -43.17 -59.13 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.646 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 57.7 t60 -40.47 -43.3 1.8 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.603 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 10' ' ' ILE . 1.0 OUTLIER -59.32 -68.2 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.297 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -50.09 -28.81 7.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 108.339 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.646 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -62.7 -38.4 90.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 mt -79.04 -53.52 13.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 66.9 m -41.6 -41.25 2.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 109.999 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -94.39 58.38 2.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 40.3 t0 -148.73 -48.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 109.353 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.3 -40.93 5.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.112 . . . . 0.0 110.284 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 6.4 m-85 -82.19 -35.35 28.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.117 . . . . 0.0 110.973 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.7 t-105 -44.54 -58.85 2.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.539 1.15 . . . . 0.0 108.017 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 7.1 t -48.75 -62.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 110.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 57.3 mt -45.05 -58.88 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.137 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 3.3 m -43.9 -39.97 4.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.428 1.08 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.57 ' O ' ' HB2' ' A' ' 21' ' ' ALA . 7.5 tt0 -79.88 54.15 1.81 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.57 ' HB2' ' O ' ' A' ' 20' ' ' GLN . . . 171.98 42.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 94.2 mt -141.96 -60.72 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -72.7 64.53 0.65 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.289 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -161.52 -45.17 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -116.6 39.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 12.6 tp -137.5 -62.03 0.62 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.102 . . . . 0.0 109.325 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.5 tttp -123.07 69.65 1.0 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 109.264 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.79 168.55 11.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 110.271 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.694 ' O ' HG23 ' A' ' 29' ' ' THR . 12.7 t -136.44 87.87 21.23 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.383 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 173.57 14.27 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.417 1.746 . . . . 0.0 110.99 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.08 168.83 23.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.312 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 110.297 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 17.7 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.391 -0.226 . . . . 0.0 110.391 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.6 m -85.07 -15.48 43.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 110.008 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.81 30.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.12 . . . . 0.0 109.965 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 5.0 mt -137.16 -60.94 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.075 . . . . 0.0 109.287 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -43.67 -60.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.765 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 17.4 t60 -42.94 -53.99 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.613 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 10' ' ' ILE . 2.3 tt -49.64 -65.89 0.49 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.123 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -51.17 -29.1 12.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 108.343 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.765 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -65.99 -35.19 79.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.435 ' N ' ' O ' ' A' ' 7' ' ' LEU . 36.2 mm -79.57 -47.77 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 14' ' ' ARG . 0.5 OUTLIER -39.66 -81.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.998 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.1 pp -40.43 -47.88 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -44.14 -50.04 8.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.411 ' N ' ' O ' ' A' ' 11' ' ' SER . 12.7 ttt-85 -42.5 -52.6 4.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.15 . . . . 0.0 110.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . 0.766 ' HA ' HD12 ' A' ' 18' ' ' ILE . 87.5 m-85 -75.57 -36.33 60.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.935 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 41.2 t-105 -44.51 -56.75 4.05 Favored 'General case' 0 C--N 1.324 -0.501 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.27 -45.67 87.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.535 1.147 . . . . 0.0 109.996 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.766 HD12 ' HA ' ' A' ' 15' ' ' TYR . 84.4 mt -50.52 -67.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.262 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.462 HG23 ' O ' ' A' ' 15' ' ' TYR . 63.6 p -43.15 -47.2 6.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 110.362 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 22.2 mt-30 -79.69 54.88 1.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -166.79 -50.64 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.122 . . . . 0.0 109.292 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 95.8 mt -54.16 -66.12 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -85.15 -25.97 27.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -67.89 -24.23 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -137.45 76.8 1.6 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.116 . . . . 0.0 109.276 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.471 HD23 ' HB2' ' A' ' 27' ' ' LYS . 0.6 OUTLIER -136.17 -60.78 0.72 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.471 ' HB2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -134.69 75.6 1.59 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -124.83 167.61 14.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 25.6 m -123.87 78.49 57.55 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 110.381 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -179.0 4.55 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.486 1.782 . . . . 0.0 111.045 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . 0.403 ' HG3' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -132.89 140.61 47.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.403 ' N ' ' HG3' ' A' ' 31' ' ' ARG . 13.9 mtm180 . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.15 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 20.4 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.358 -0.238 . . . . 0.0 110.358 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.1 m -109.58 -14.25 14.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.997 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -94.39 -28.14 15.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.022 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 40.2 mm -78.45 -64.02 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.138 . . . . 0.0 109.358 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 46.6 t -40.66 -59.79 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.089 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.2 t60 -40.58 -54.15 2.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.61 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -50.75 -47.26 59.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 0.5 OUTLIER -51.3 -23.59 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 108.345 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -109.37 41.56 1.63 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 68.2 mt -148.53 -48.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.56 -41.55 54.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.985 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 13' ' ' ASP . 6.2 tp -73.39 -58.87 3.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . 0.402 ' C ' ' O ' ' A' ' 12' ' ' LEU . 1.1 m-20 -40.53 -46.7 2.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.05 -69.94 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 -67.97 -41.51 82.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.974 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.446 ' O ' ' N ' ' A' ' 19' ' ' THR . 0.1 OUTLIER -45.3 -56.64 4.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 108.017 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' O ' ' A' ' 16' ' ' TRP . 35.7 t -39.42 -39.33 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.771 HG22 HD11 ' A' ' 22' ' ' ILE . 44.8 mt -75.58 -46.54 36.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 16' ' ' TRP . 13.1 m -51.19 -42.98 61.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.102 . . . . 0.0 110.414 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.69 47.3 1.47 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 110.293 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -175.95 36.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.087 . . . . 0.0 109.34 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.771 HD11 HG22 ' A' ' 18' ' ' ILE . 81.5 mt -136.46 -68.66 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.564 1.165 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -52.11 -21.85 3.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.125 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 44.2 t80 -59.94 -35.27 74.57 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.135 . . . . 0.0 111.031 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -143.73 82.45 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 109.323 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 tp -127.75 -63.2 1.04 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -132.4 64.17 1.61 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.05 167.74 11.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 75.4 p 41.32 74.69 0.7 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.514 1.134 . . . . 0.0 110.433 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 63.85 5.97 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.5 1.789 . . . . 0.0 111.045 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.9 113.7 22.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.273 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 110.301 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.5 m . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.1 t -86.59 -15.21 40.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.01 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.441 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -88.88 42.39 1.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.008 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.441 HD13 ' O ' ' A' ' 3' ' ' SER . 35.9 mm -145.16 -60.33 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.343 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.405 ' O ' ' N ' ' A' ' 8' ' ' CYS . 76.6 t -42.91 -58.23 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.314 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.43 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 31.6 t60 -44.34 -39.66 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER -73.97 -40.84 62.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.405 ' N ' ' O ' ' A' ' 5' ' ' VAL . 42.8 m -64.5 -29.13 70.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.095 . . . . 0.0 108.228 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -53.15 -33.18 51.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 4.4 mp -83.0 -57.04 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.3 p -74.68 64.53 1.24 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.021 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -174.04 -57.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -46.83 -52.42 14.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -38.99 -40.74 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 65.0 m-85 -90.17 47.56 1.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 111.0 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 38.1 t-105 -118.84 -66.44 1.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 107.997 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ILE . 38.1 t -43.51 -62.88 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 0.0 110.043 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' SER . 2.7 mp -40.66 -57.65 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.26 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 17.9 m -51.17 -59.12 4.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 110.427 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -39.85 -56.27 1.81 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.284 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.446 ' O ' ' CB ' ' A' ' 24' ' ' TYR . . . -44.01 -52.32 7.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 7.9 mt -62.38 -57.19 13.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -46.39 -25.25 0.62 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.363 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . 0.446 ' CB ' ' O ' ' A' ' 21' ' ' ALA . 2.5 t80 -61.8 -41.57 97.91 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -138.84 78.9 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.319 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.443 HD23 ' C ' ' A' ' 26' ' ' LEU . 9.7 tt -118.54 -57.93 2.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.9 ttpt -107.55 67.92 0.7 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.469 1.106 . . . . 0.0 109.262 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 53.8 ttt-85 -143.13 150.78 39.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.33 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 5.8 m -123.75 87.35 52.66 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -179.08 4.64 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.444 1.76 . . . . 0.0 111.021 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.25 136.1 53.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 13.3 mtt-85 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 110.296 179.981 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.6 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.432 -0.21 . . . . 0.0 110.432 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -112.94 -15.88 12.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.978 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.9 t -104.98 20.4 18.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 110.005 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 17.3 mm -128.89 -54.97 1.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 53.1 t -44.35 -51.34 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.427 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 12.9 t60 -48.81 -64.5 0.79 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.58 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -49.45 -48.7 47.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -25.97 3.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 108.26 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.427 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -93.15 43.43 1.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 57.6 mt -149.56 -58.59 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 109.285 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.5 -42.33 70.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.2 tp -63.41 -53.71 48.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -42.92 -48.99 5.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.28 -36.84 0.37 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.137 . . . . 0.0 110.332 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -94.15 49.17 1.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 49.7 t-105 -123.63 -66.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.945 -1.131 . . . . 0.0 107.945 -179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 14.4 t -48.6 -46.5 39.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.03 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 49.9 mm -54.94 -52.36 44.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.415 ' O ' ' N ' ' A' ' 22' ' ' ILE . 10.7 m -55.57 -50.9 68.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.429 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.426 ' O ' ' N ' ' A' ' 24' ' ' TYR . 1.3 mt-30 -41.48 -51.27 3.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -52.28 -43.6 64.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.415 ' N ' ' O ' ' A' ' 19' ' ' THR . 22.9 mm -60.55 -49.46 84.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -68.34 -22.04 64.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.284 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . 0.426 ' N ' ' O ' ' A' ' 20' ' ' GLN . 4.6 t80 -64.55 -33.58 76.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.12 . . . . 0.0 111.049 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -143.5 82.27 1.73 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.2 tp -129.81 -66.34 0.8 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.2 ttpp -98.03 62.04 1.54 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.274 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -142.44 168.21 20.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 110.271 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 24.2 m -116.26 87.29 19.43 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 110.424 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 179.77 5.77 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.461 1.769 . . . . 0.0 110.969 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -155.0 107.87 2.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.303 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 10.7 p . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -112.4 -15.67 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.561 1.163 . . . . 0.0 110.006 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -104.83 25.8 9.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.979 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.5 mp -138.57 -50.37 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 9' ' ' ALA . 55.7 t -52.84 -58.86 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.78 ' O ' ' HB3' ' A' ' 9' ' ' ALA . 5.9 t60 -42.97 -46.62 5.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.573 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.51 -67.02 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.3 m -51.14 -24.76 4.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.78 ' HB3' ' O ' ' A' ' 6' ' ' HIS . . . -65.75 -37.22 85.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 58.9 mt -78.72 -51.21 17.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.332 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 24.3 t -76.03 64.5 1.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.1 mt -163.93 -54.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ASP . . . . . 0.428 ' O ' ' N ' ' A' ' 16' ' ' TRP . 0.8 OUTLIER -74.92 -39.43 61.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.2 tmt_? -47.74 -29.02 2.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.28 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 88.3 m-85 -79.27 -31.58 43.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.933 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.428 ' N ' ' O ' ' A' ' 13' ' ' ASP . 42.4 t-105 -44.28 -66.32 0.4 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 107.991 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 3.1 m -49.36 -57.48 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.002 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.431 HD13 ' HA ' ' A' ' 18' ' ' ILE . 27.2 mm -42.31 -60.03 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.451 ' HA ' HD12 ' A' ' 22' ' ' ILE . 3.0 m -42.73 -57.81 2.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.108 . . . . 0.0 110.354 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -48.35 -56.74 7.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -106.69 63.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.451 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.4 tt -76.23 -40.91 36.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.117 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.79 -24.49 50.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.319 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' TYR . . . . . . . . . . . . . 81.1 t80 -56.41 -37.95 70.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -141.51 82.28 1.81 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.406 1.067 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.4 tp -121.27 -66.29 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -115.59 75.18 0.93 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -142.88 114.59 8.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.333 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 59.6 p -142.62 158.28 60.4 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 176.34 10.02 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.467 1.772 . . . . 0.0 110.975 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ARG . . . . . . . . . . . . . 16.4 mtm-85 -119.12 115.81 25.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.304 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 25.2 ttp180 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.293 -179.988 . . . . . . . . 0 0 . 1 stop_ save_