data_2lk5_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 2lk5 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 31.4 tt0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.416 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.26 -0.38 71.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -96.99 149.41 21.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.436 HG12 ' N ' ' A' ' 7' ' ' TYR . 9.7 t -118.3 138.17 49.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.549 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 7.3 m-85 -123.05 140.49 52.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.467 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 4.2 tttt -112.37 165.04 12.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.429 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 36.6 t -83.23 -28.91 28.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.525 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 1.3 mm-40 69.48 11.32 8.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.336 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.408 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 35.4 mt -133.57 -86.77 0.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.8 p -56.53 -38.78 72.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.58 33.19 3.17 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.566 1.166 . . . . 0.0 110.97 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.411 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 4.6 tt0 -90.58 131.98 35.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 0.802 . . . . 0.0 110.275 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.467 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 92.3 t -122.16 132.01 71.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.489 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 14.6 m -139.29 163.92 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.281 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.582 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.36 150.66 37.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.344 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.529 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 77.7 t -94.62 86.53 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.0 tm? -65.19 -43.92 90.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -143.38 105.11 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.107 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 18.4 pt-20 -62.79 145.13 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.16 -169.44 11.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.28 45.28 2.43 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -139.92 166.99 25.53 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -115.05 139.09 50.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.388 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.451 ' CD2' ' NE2' ' B' ' 14' ' ' GLN . 8.9 mt -81.78 112.17 18.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.425 HG13 ' N ' ' A' ' 28' ' ' CYS . 11.8 t -111.81 146.05 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.425 ' N ' HG13 ' A' ' 27' ' ' VAL . 9.0 t -155.38 130.61 9.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 108.315 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 60.9 m 54.79 52.76 11.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 108.323 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.99 31.67 5.81 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.506 1.129 . . . . 0.0 111.014 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.465 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 35.9 tt0 -133.09 157.1 46.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.465 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -90.79 102.45 15.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.158 . . . . 0.0 109.293 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.433 ' C ' ' O ' ' A' ' 32' ' ' ASP . 5.0 mtp -35.21 142.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.525 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 17.6 t -97.02 161.9 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 12.0 tmtt? -101.47 132.64 46.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.45 ' O ' ' NZ ' ' A' ' 35' ' ' LYS . 24.1 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 111.016 -0.833 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 27.3 m-20 -94.66 145.45 24.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.329 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.495 HG12 ' N ' ' B' ' 7' ' ' TYR . 4.3 t -110.13 140.19 30.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.634 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.4 m-85 -126.31 135.68 51.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.987 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.469 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 12.9 tttt -132.1 151.37 51.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 35.9 t -99.42 166.88 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 108.307 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -108.62 -19.14 13.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.455 ' CD1' ' HG3' ' B' ' 31' ' ' GLU . 0.9 OUTLIER -91.2 -76.73 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 7.6 p -63.11 -36.51 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.95 24.82 54.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.451 ' NE2' ' CD2' ' A' ' 26' ' ' LEU . 8.8 tt0 -80.68 138.47 36.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 0.791 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 58.0 t -122.79 130.04 74.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.582 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 16.6 m -138.85 163.14 27.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.489 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 15.5 ttmt -108.77 159.82 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.422 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 57.1 t -105.72 85.9 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -41.95 91.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -142.17 113.85 7.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -60.55 151.81 27.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.278 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -145.34 162.65 28.2 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.534 1.146 . . . . 0.0 110.955 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.27 51.8 4.57 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.65 -176.31 18.55 Favored Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 6.1 m -116.88 147.61 42.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 0.764 . . . . 0.0 110.378 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 49.7 mt -96.48 85.25 3.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.84 155.69 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.488 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 22.3 p -167.53 137.3 2.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.287 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.488 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 24.9 p 47.5 65.73 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 108.32 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.66 33.85 0.15 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.455 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 0.0 OUTLIER -140.89 -162.11 1.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 0.713 . . . . 0.0 110.325 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -131.68 105.29 7.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.494 ' HE2' ' CG2' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -39.53 156.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -103.19 162.62 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.634 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.06 142.45 41.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.469 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 8.6 mm-40 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.309 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.256 -0.276 . . . . 54.21 110.256 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.73 25.42 38.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 75.14 110.988 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -100.39 148.78 24.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 0.753 . . . . 75.21 109.3 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -118.55 137.54 52.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.611 1.194 . . . . 74.14 109.368 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.589 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 14.5 m-85 -126.33 148.25 49.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 74.0 110.958 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.471 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 71.2 tttt -131.36 147.36 52.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 1.113 . . . . 73.44 109.306 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 11.7 t -78.8 168.71 19.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 71.32 108.323 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.412 ' CG ' HG23 ' A' ' 34' ' ' VAL . 8.4 mm-40 -115.32 18.79 15.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 61.21 110.245 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.8 tp -142.46 -71.09 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 75.53 109.264 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.412 ' SG ' ' HB3' ' A' ' 14' ' ' GLN . 19.9 p -71.32 -11.33 60.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 74.21 108.221 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.23 40.13 74.1 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.452 1.095 . . . . 74.42 110.962 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.471 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 3.5 tt0 -84.46 141.29 30.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 0.786 . . . . 75.34 110.286 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' ' HG3' ' A' ' 14' ' ' GLN . 46.0 t -112.96 133.73 57.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 75.53 109.291 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.509 HG23 ' CE ' ' A' ' 33' ' ' MET . 14.2 m -143.34 163.26 16.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.585 1.178 . . . . 74.53 109.271 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.68 167.92 10.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 71.51 109.29 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.8 t -120.29 89.1 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 74.11 109.34 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.62 -39.59 77.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 74.44 109.324 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.9 tp10 -141.64 113.14 7.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 75.42 110.322 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -53.22 154.04 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.134 . . . . 74.42 110.306 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.402 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -119.3 -162.15 11.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.475 1.109 . . . . 54.02 110.983 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.65 -41.98 3.74 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.056 -0.817 . . . . 64.24 111.056 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -96.59 -171.13 34.53 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 75.15 111.027 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.7 t -102.98 154.98 18.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 0.766 . . . . 74.33 110.406 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.442 ' CB ' ' HE1' ' A' ' 33' ' ' MET . 11.7 mt -78.91 113.31 16.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.088 . . . . 70.34 109.317 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.498 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 2.9 t -99.91 144.82 11.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 73.33 109.25 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.446 ' N ' HG12 ' A' ' 27' ' ' VAL . 12.0 t -152.68 132.22 13.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 71.14 108.33 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 58.7 m 55.6 56.92 5.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 74.22 108.289 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 45.38 24.61 1.05 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 74.21 111.028 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -126.82 -172.51 2.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 72.12 110.306 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.5 p-10 -116.06 104.4 11.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 72.21 109.321 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.509 ' CE ' HG23 ' A' ' 16' ' ' VAL . 2.5 mtp -38.28 155.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.572 1.17 . . . . 75.44 110.987 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.412 HG23 ' CG ' ' A' ' 10' ' ' GLU . 3.8 t -107.36 163.85 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 75.32 109.271 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.589 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -120.19 136.27 54.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 75.34 109.378 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.465 ' O ' ' CE ' ' A' ' 35' ' ' LYS . 35.8 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.3 110.3 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.04 -0.824 . . . . 71.04 111.04 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -88.86 152.78 21.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 0.709 . . . . 63.32 109.276 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.423 HG21 ' CG ' ' B' ' 17' ' ' LYS . 7.3 t -122.87 139.2 50.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.427 1.079 . . . . 74.32 109.34 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.609 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.9 m-85 -125.96 134.7 51.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 74.44 111.015 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.461 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 56.3 tttt -129.66 151.32 50.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 75.32 109.329 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 7.2 t -92.15 172.45 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 72.15 108.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -120.33 4.89 10.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 75.11 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.407 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.5 tp -127.91 -65.93 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.14 109.268 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.407 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.4 p -72.0 -12.0 61.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 61.33 108.279 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.92 47.71 53.23 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.11 . . . . 61.22 110.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.461 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -100.1 134.78 42.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 0.736 . . . . 73.24 110.292 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 38.3 t -113.6 134.16 57.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 74.31 109.321 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.471 ' CG2' ' HE3' ' B' ' 33' ' ' MET . 15.9 m -142.81 163.74 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.535 1.147 . . . . 62.2 109.351 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.03 167.81 10.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.137 . . . . 73.13 109.257 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 38.9 t -123.13 91.07 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 65.33 109.35 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.46 -39.85 67.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 72.22 109.288 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 21' ' ' GLU . 0.3 OUTLIER -135.84 116.1 13.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 75.11 110.283 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 20' ' ' GLU . 40.9 mt-10 -39.58 160.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 71.31 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.421 ' HA3' ' NE2' ' A' ' 14' ' ' GLN . . . -143.81 138.34 8.01 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.495 1.122 . . . . 73.12 110.985 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.11 51.13 4.23 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.983 -0.847 . . . . 74.54 110.983 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.54 -159.95 9.86 Favored Glycine 0 CA--C 1.53 1.016 0 N-CA-C 111.028 -0.829 . . . . 74.13 111.028 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 8.2 m -119.39 142.06 48.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 73.32 110.447 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 81.2 mt -91.42 89.75 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 62.33 109.325 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.498 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.3 t -79.42 153.06 4.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 72.15 109.326 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.452 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.7 p -163.69 134.06 4.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 71.31 108.352 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.478 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.1 p 47.86 66.7 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 72.03 108.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.91 30.39 0.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.552 1.157 . . . . 53.55 111.007 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -136.28 -163.99 1.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 0.754 . . . . 64.01 110.253 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -131.04 105.91 8.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.579 1.175 . . . . 73.45 109.329 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.471 ' HE3' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -44.05 151.62 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 75.14 111.004 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -101.06 164.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 73.14 109.267 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.609 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.81 142.58 42.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 74.24 109.248 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.444 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 9.9 mm-40 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 75.11 110.325 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.321 -0.251 . . . . 74.4 110.321 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 92.11 -2.84 75.97 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 74.42 110.971 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -95.55 150.12 20.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 0.775 . . . . 75.31 109.296 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.4 t -112.93 141.31 28.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 73.33 109.336 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.618 ' CE1' ' HB3' ' A' ' 35' ' ' LYS . 8.1 m-85 -129.53 135.29 48.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 75.32 111.074 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.416 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 46.2 tttt -121.61 149.24 43.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 71.11 109.351 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.7 t -88.7 128.63 35.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.574 1.171 . . . . 72.44 108.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 69.1 mm-40 -87.55 34.64 0.71 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 74.35 110.297 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 36.9 mt -137.94 -78.78 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 73.51 109.324 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -69.43 -48.05 62.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 72.43 108.242 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.5 39.77 1.72 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.491 1.119 . . . . 65.24 111.002 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.4 ' HG2' ' O ' ' B' ' 20' ' ' GLU . 1.1 tt0 -96.79 131.73 43.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 0.798 . . . . 73.44 110.31 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.41 ' HB ' ' HB3' ' B' ' 20' ' ' GLU . 17.3 t -111.9 133.84 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 72.12 109.366 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.569 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 15.5 m -141.73 162.71 20.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 75.35 109.375 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.545 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -112.71 163.1 14.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.603 1.189 . . . . 73.33 109.334 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 79.0 t -105.03 89.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 75.25 109.278 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -40.88 64.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 71.34 109.32 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 24.0 tp10 -139.96 107.22 5.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 75.35 110.291 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 -57.83 146.92 30.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 74.45 110.283 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -121.31 -160.03 10.9 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.513 1.133 . . . . 63.42 110.981 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.42 -39.3 4.79 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.035 -0.826 . . . . 71.45 111.035 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -87.4 -171.37 47.2 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.029 -0.828 . . . . 72.0 111.029 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -116.14 153.45 31.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 0.793 . . . . 73.32 110.432 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.545 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 4.0 mt -68.52 118.02 11.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 74.02 109.299 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.411 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 25.0 t -110.8 148.65 14.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 75.04 109.376 179.924 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.2 t -164.0 126.88 2.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 73.32 108.277 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 42.1 m 58.43 50.33 9.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 72.03 108.324 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.5 23.81 4.92 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.536 1.147 . . . . 62.2 110.945 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 33.1 tt0 -124.69 157.17 36.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 0.753 . . . . 74.11 110.304 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.451 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.5 m-20 -91.33 99.7 12.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 70.11 109.261 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.468 ' HE2' ' CD2' ' B' ' 26' ' ' LEU . 1.4 mtm -37.27 133.89 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 72.32 110.978 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.455 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.3 t -90.77 164.64 2.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 62.4 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.618 ' HB3' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.81 139.54 48.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 75.22 109.277 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.416 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 26.3 mm-40 . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 73.1 110.315 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 111.033 -0.827 . . . . 62.4 111.033 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 17.9 m-20 -92.33 147.48 22.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.459 0.74 . . . . 73.21 109.358 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.448 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -121.11 136.57 57.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 72.03 109.369 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -119.89 141.79 49.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 72.1 111.062 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.468 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 26.4 tttt -134.89 151.41 50.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 74.23 109.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.403 ' HB2' ' HG3' ' B' ' 33' ' ' MET . 21.4 t -95.84 168.08 10.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.434 1.084 . . . . 51.0 108.263 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -110.48 -4.5 15.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 63.11 110.324 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.496 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.2 -77.87 0.58 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 74.55 109.296 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 27.4 p -62.2 -18.78 62.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 63.32 108.3 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.95 32.03 80.61 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 63.34 111.034 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.545 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.0 tt0 -83.98 135.03 34.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 71.42 110.322 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 20.2 t -121.46 134.66 64.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 75.42 109.322 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.583 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 12.9 m -140.97 163.57 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 74.5 109.313 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.569 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -110.27 160.48 16.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.417 1.073 . . . . 74.43 109.269 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.485 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 73.4 t -105.7 87.63 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 70.01 109.273 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.13 -42.76 75.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 71.21 109.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.41 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 6.6 tp10 -133.64 115.41 14.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 74.24 110.272 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.7 mt-10 -49.55 157.19 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 70.41 110.289 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.93 167.0 29.95 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.496 1.122 . . . . 72.31 111.036 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.98 52.77 0.66 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.829 . . . . 41.12 111.029 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -138.93 -147.41 5.12 Favored Glycine 0 CA--C 1.531 1.049 0 N-CA-C 111.014 -0.834 . . . . 73.22 111.014 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.402 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 7.3 m -133.69 142.55 48.07 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.552 0.795 . . . . 65.03 110.388 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.468 ' CD2' ' HE2' ' A' ' 33' ' ' MET . 42.3 mt -100.11 88.28 3.69 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.477 1.11 . . . . 71.4 109.355 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.445 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.5 t -80.21 160.42 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 73.34 109.34 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.576 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 17.6 p -174.01 138.0 0.59 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 74.2 108.263 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.496 ' SG ' ' CD1' ' B' ' 11' ' ' LEU . 27.0 p 46.41 64.62 1.44 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 51.41 108.265 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.47 33.28 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.518 1.136 . . . . 73.12 111.026 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.418 ' O ' HG12 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -141.08 -163.73 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.754 . . . . 72.12 110.345 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.402 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.2 OUTLIER -130.25 107.18 9.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.42 1.075 . . . . 64.04 109.299 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.583 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 1.4 ttp -44.44 155.77 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 64.0 110.983 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -104.54 161.4 4.74 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.577 1.173 . . . . 64.2 109.289 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.57 147.31 34.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 74.33 109.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.468 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 7.6 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 73.55 110.325 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 54.9 tt0 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 110.33 -0.248 . . . . 74.02 110.33 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.429 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 109.6 22.87 6.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.531 1.145 . . . . 54.54 110.998 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.01 149.05 26.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.756 . . . . 73.32 109.275 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -115.39 136.59 51.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.02 109.274 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.595 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 22.7 m-85 -125.5 140.42 52.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 65.42 111.003 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.428 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 77.5 tttt -124.45 159.25 30.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 75.32 109.316 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.2 t -101.45 127.68 48.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 74.11 108.327 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 73.7 mm-40 -87.4 35.88 0.73 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 74.21 110.234 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 61.8 mt -138.83 -77.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 75.05 109.273 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -70.53 -47.32 60.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 74.51 108.275 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.02 39.85 1.92 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.397 1.061 . . . . 73.14 110.99 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -98.43 138.85 35.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 0.724 . . . . 75.13 110.247 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 60.4 t -118.77 135.5 58.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 73.45 109.306 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.503 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 11.6 m -140.93 163.95 21.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 74.23 109.338 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -113.3 163.3 15.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 72.33 109.323 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.409 ' C ' ' HE2' ' A' ' 17' ' ' LYS . 76.9 t -106.43 86.31 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 63.32 109.292 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.84 -42.45 85.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.427 1.079 . . . . 74.31 109.326 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.5 mt-10 -143.42 117.77 9.64 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 74.13 110.294 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 30.0 tt0 -66.53 146.31 54.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 64.32 110.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -136.51 170.34 23.39 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.469 1.106 . . . . 73.15 111.028 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.29 47.84 3.91 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.046 -0.822 . . . . 75.23 111.046 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.96 163.78 30.6 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.042 -0.823 . . . . 51.41 111.042 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -106.23 141.88 36.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 65.01 110.399 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.424 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.4 mt -79.28 110.32 14.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 75.34 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.03 144.5 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 74.44 109.308 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.8 t -156.65 127.74 6.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 63.5 108.237 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.5 m 58.92 46.69 13.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 65.31 108.264 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.1 26.77 20.86 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.57 1.169 . . . . 55.05 110.972 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.479 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 32.0 tt0 -129.33 161.28 30.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 0.772 . . . . 54.52 110.345 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.479 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.4 OUTLIER -92.23 100.45 13.05 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 63.13 109.338 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.476 ' CE ' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -37.41 132.63 0.79 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 75.3 111.005 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.64 159.53 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.563 1.165 . . . . 74.32 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -112.25 127.35 55.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 75.14 109.29 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.444 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 51.4 mm-40 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 71.34 110.34 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.939 -0.865 . . . . 74.22 110.939 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 42.7 m-20 -90.72 148.26 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 0.791 . . . . 44.5 109.29 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -118.71 140.23 43.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 73.54 109.246 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.595 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.0 m-85 -131.49 128.29 39.09 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.538 1.149 . . . . 74.01 110.979 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.464 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 12.1 tttt -126.95 161.43 28.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 72.03 109.301 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 26.4 t -102.39 167.81 9.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 64.05 108.322 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -107.58 -15.73 14.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 75.42 110.297 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 6.7 mt -99.48 -76.7 0.54 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.48 1.113 . . . . 74.53 109.376 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 p -61.58 -29.21 69.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 1.09 . . . . 74.52 108.32 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.15 23.23 78.03 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 74.03 111.07 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.464 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.7 tt0 -75.45 136.15 40.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 0.779 . . . . 74.54 110.265 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 43.1 t -118.35 134.46 61.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 74.43 109.294 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.505 HG22 ' CE ' ' B' ' 33' ' ' MET . 11.4 m -141.18 163.39 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 74.24 109.288 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.503 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.22 160.16 17.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 72.2 109.297 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.448 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 15.5 t -104.97 86.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 74.42 109.335 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.2 -41.6 89.96 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 74.35 109.279 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.18 104.48 4.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 71.43 110.322 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.6 pt-20 -56.12 153.3 9.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 72.41 110.275 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.36 -163.75 9.81 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 64.11 110.973 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.28 54.83 0.62 Allowed Glycine 0 CA--C 1.529 0.924 0 N-CA-C 110.953 -0.859 . . . . 64.42 110.953 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -142.1 -159.97 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.061 -0.815 . . . . 61.31 111.061 179.907 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.418 HG21 ' N ' ' B' ' 26' ' ' LEU . 2.2 m -131.49 150.37 52.18 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 0.783 . . . . 62.31 110.432 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.418 ' N ' HG21 ' B' ' 25' ' ' THR . 16.7 mt -103.17 85.7 2.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 73.44 109.331 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 24.6 t -80.62 153.76 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 75.3 109.286 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.482 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 17.9 p -172.32 129.89 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 64.1 108.325 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.482 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.8 p 47.9 66.71 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 73.33 108.368 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.418 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 32.05 0.04 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.518 1.136 . . . . 71.53 111.012 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' B' ' 29' ' ' CYS . 12.0 tt0 -145.27 136.19 24.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 0.783 . . . . 73.52 110.308 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.455 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.4 m-20 -79.31 99.12 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 75.13 109.252 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.505 ' CE ' HG22 ' B' ' 16' ' ' VAL . 6.6 ttm -31.47 130.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 70.2 111.048 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.405 ' O ' ' O ' ' B' ' 8' ' ' LYS . 3.6 t -82.45 161.32 3.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.401 1.063 . . . . 62.54 109.241 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.595 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.97 148.76 29.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 74.01 109.292 179.943 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.454 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 8.4 mm-40 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 73.12 110.346 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.238 -0.282 . . . . 73.13 110.238 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.543 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 88.42 13.24 63.75 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.476 1.11 . . . . 54.51 111.005 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -104.66 149.19 25.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 73.03 109.235 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 40.6 t -109.59 144.21 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 71.33 109.278 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.595 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.2 m-85 -124.98 144.91 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 73.12 111.036 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.483 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 11.2 ttpt -126.62 134.83 50.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 72.41 109.351 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.486 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 49.8 t -57.08 -31.5 65.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 73.32 108.27 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.486 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 5.7 mm-40 70.09 2.83 4.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 71.14 110.274 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.494 HD22 ' CB ' ' A' ' 29' ' ' CYS . 12.2 tp -123.19 -83.86 0.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 75.33 109.338 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.47 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 29.1 p -57.64 -32.11 66.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 75.41 108.333 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.76 36.23 4.6 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.532 1.145 . . . . 64.12 110.989 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.473 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.6 tt0 -95.3 133.86 38.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 0.739 . . . . 75.44 110.321 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.483 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 65.9 t -118.84 134.07 63.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 74.14 109.316 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.507 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 15.5 m -139.73 164.43 23.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 72.14 109.283 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.543 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.0 OUTLIER -115.1 162.25 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 74.24 109.293 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.482 ' HA ' HG13 ' B' ' 16' ' ' VAL . 71.1 t -103.16 88.35 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 63.51 109.314 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.04 -43.69 74.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 74.1 109.334 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -147.69 136.42 21.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 74.14 110.251 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 46.4 mt-10 -77.77 156.97 30.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 73.12 110.368 179.906 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -150.97 -175.08 22.53 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.581 1.176 . . . . 74.11 111.004 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.88 45.92 1.94 Allowed Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.985 -0.846 . . . . 63.42 110.985 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -149.56 167.75 29.76 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.984 -0.846 . . . . 75.52 110.984 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.4 m -113.84 144.0 43.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 71.12 110.461 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.43 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 56.3 mt -73.78 113.85 11.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 74.42 109.302 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.9 t -112.37 140.6 31.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.422 1.076 . . . . 73.14 109.316 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.425 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 13.4 t -152.58 126.78 9.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 75.04 108.279 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.494 ' CB ' HD22 ' A' ' 11' ' ' LEU . 36.3 m 58.44 55.13 5.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 72.42 108.331 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.51 22.14 1.57 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.483 1.114 . . . . 74.51 111.033 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 30.8 tt0 -122.15 164.25 18.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 64.11 110.366 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.512 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -98.21 99.0 10.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 73.23 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.461 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 16.9 mtp -33.47 143.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 70.11 111.05 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.48 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -96.16 161.08 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.443 1.089 . . . . 75.44 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.79 135.18 50.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.15 . . . . 75.35 109.323 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 61.54 110.341 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 110.967 -0.853 . . . . 73.24 110.967 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -89.68 158.13 17.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 0.754 . . . . 72.13 109.289 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.406 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -125.15 137.72 56.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 74.02 109.256 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.639 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.5 m-85 -129.57 126.19 37.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 74.53 111.028 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.485 ' CG ' ' N ' ' B' ' 9' ' ' CYS . 31.2 tttt -124.04 163.68 20.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 74.5 109.333 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.485 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 29.0 t -105.93 167.5 9.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 64.23 108.26 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -108.82 -16.13 14.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 74.23 110.251 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.406 ' HB2' ' SG ' ' B' ' 29' ' ' CYS . 8.6 mt -97.63 -76.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 70.33 109.296 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -62.75 -27.89 69.59 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 53.23 108.306 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 72.02 27.2 70.82 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.475 1.109 . . . . 32.33 110.991 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.439 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -82.13 135.68 35.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 0.727 . . . . 75.52 110.323 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.429 ' N ' ' HG2' ' B' ' 14' ' ' GLN . 28.0 t -118.13 138.14 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 71.53 109.358 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.559 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 17.0 m -144.83 162.76 13.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 73.14 109.281 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.507 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.6 ttmt -108.64 159.31 16.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 75.15 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 54.9 t -108.03 85.29 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 72.34 109.303 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.03 -40.72 78.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 74.32 109.314 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -140.5 113.32 8.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 75.22 110.23 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -46.49 153.09 0.39 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 74.21 110.287 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.473 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -114.71 -148.26 9.56 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.542 1.151 . . . . 70.33 111.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -126.88 -52.46 0.15 Allowed Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.928 -0.869 . . . . 71.33 110.928 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.49 -136.73 1.12 Allowed Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.036 -0.826 . . . . 53.05 111.036 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.5 m -132.43 153.51 50.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 0.779 . . . . 63.45 110.396 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 13.1 mt -87.28 92.67 9.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 72.51 109.297 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.425 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 10.1 t -80.27 159.43 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 62.14 109.265 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.495 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.9 p -177.21 128.59 0.16 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 74.24 108.3 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.5 p 49.44 65.33 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 51.31 108.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.76 29.51 0.05 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.508 1.13 . . . . 72.51 110.953 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' B' ' 29' ' ' CYS . 16.6 tt0 -142.5 140.23 31.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 0.75 . . . . 70.0 110.376 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.469 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.2 p30 -81.46 100.12 9.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 64.42 109.298 -179.913 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.559 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.2 OUTLIER -31.72 129.47 0.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 75.12 110.975 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.9 t -82.43 162.15 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 74.13 109.306 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.639 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.34 150.87 28.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 74.4 109.216 -179.933 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 5.4 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 71.43 110.382 179.889 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.3 -0.259 . . . . 70.32 110.3 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.34 14.1 36.65 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.419 1.075 . . . . 74.33 110.996 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -104.01 148.99 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 0.775 . . . . 75.42 109.322 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.408 HG12 ' HG3' ' A' ' 36' ' ' GLN . 2.9 t -116.67 136.8 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 74.04 109.293 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.589 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 8.7 m-85 -125.1 135.45 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 73.33 111.034 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.427 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 36.4 tttt -107.98 163.22 13.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 73.24 109.341 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 40.8 t -83.04 -24.7 32.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 75.12 108.286 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.478 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 5.4 mm-40 64.81 8.64 4.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 71.14 110.261 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.486 ' CD1' ' OE1' ' A' ' 31' ' ' GLU . 60.2 mt -129.84 -87.02 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 70.05 109.229 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -59.08 -29.33 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 73.12 108.304 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.92 35.17 5.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.125 . . . . 75.41 110.941 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.468 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.3 tt0 -90.8 131.75 36.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 0.766 . . . . 73.0 110.241 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 39.4 t -118.28 132.28 68.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 72.31 109.296 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.502 ' CG2' ' HE2' ' A' ' 33' ' ' MET . 13.6 m -140.08 164.07 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 62.12 109.375 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.526 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -116.47 152.69 33.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 74.2 109.325 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.0 t -101.18 85.32 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 75.44 109.31 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.414 ' CD1' ' OE1' ' A' ' 20' ' ' GLU . 3.1 tm? -64.82 -43.04 94.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 74.42 109.33 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.414 ' OE1' ' CD1' ' A' ' 19' ' ' LEU . 0.9 OUTLIER -143.61 108.08 4.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.138 . . . . 62.31 110.287 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -52.92 154.3 2.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 74.11 110.287 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.26 -142.67 6.31 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.562 1.164 . . . . 70.14 110.996 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.57 -42.36 0.96 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.992 -0.843 . . . . 74.32 110.992 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -83.76 -170.53 46.62 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 111.018 -0.833 . . . . 62.43 111.018 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.466 HG22 ' N ' ' A' ' 26' ' ' LEU . 1.0 OUTLIER -116.02 145.24 43.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 72.51 110.396 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.466 ' N ' HG22 ' A' ' 25' ' ' THR . 10.9 mt -70.35 125.13 25.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 75.34 109.318 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.409 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 10.1 t -119.2 149.25 21.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 72.3 109.28 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.1 t -157.06 130.04 7.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 72.43 108.297 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.2 m 58.33 43.09 20.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 52.02 108.263 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 55.82 29.16 54.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.538 1.149 . . . . 71.12 111.042 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.486 ' OE1' ' CD1' ' A' ' 11' ' ' LEU . 16.0 tt0 -130.43 153.25 48.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 0.791 . . . . 71.12 110.321 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -82.95 101.36 11.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 75.02 109.3 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.502 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 19.8 mtp -40.93 130.01 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 73.43 111.022 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.478 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 10.6 t -88.01 164.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 72.24 109.314 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.589 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 139.72 47.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 75.14 109.236 -179.925 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.416 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 22.2 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 72.33 110.277 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 N-CA-C 111.039 -0.825 . . . . 74.53 111.039 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.432 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.6 OUTLIER -103.79 155.6 18.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 74.24 109.313 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.526 HG13 ' N ' ' B' ' 7' ' ' TYR . 38.0 t -117.78 143.13 29.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 75.04 109.311 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.8 m-85 -125.78 132.55 52.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.09 . . . . 73.34 110.976 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.449 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 10.9 tttt -127.4 147.63 50.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 75.3 109.36 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.407 ' O ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -90.72 171.0 9.66 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.437 1.086 . . . . 74.42 108.305 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -120.32 8.75 10.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.147 . . . . 75.42 110.348 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.415 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.1 tp -130.97 -66.27 0.75 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 73.31 109.301 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.415 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 17.5 p -70.71 -15.24 62.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.34 108.291 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 56.09 47.97 77.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.536 1.148 . . . . 43.43 111.009 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.449 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.2 tt0 -102.6 133.77 47.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 0.781 . . . . 74.01 110.335 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.416 ' O ' HG12 ' B' ' 16' ' ' VAL . 58.8 t -118.0 127.65 75.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 63.31 109.302 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.526 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 22.7 m -139.29 163.41 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 74.22 109.335 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.477 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -113.55 161.75 17.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 74.43 109.245 -179.907 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 78.8 t -112.18 87.05 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.102 . . . . 64.5 109.267 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.426 ' N ' ' HD2' ' B' ' 17' ' ' LYS . 0.4 OUTLIER -68.11 -40.01 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.601 1.188 . . . . 71.43 109.272 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 16.1 tp10 -136.1 114.7 11.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 72.35 110.323 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 -40.11 154.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 75.4 110.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.468 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.8 170.66 19.27 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.485 1.115 . . . . 54.32 110.958 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.95 -55.91 2.43 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.04 -0.824 . . . . 75.13 111.04 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.53 -153.28 4.9 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.016 -0.834 . . . . 61.55 111.016 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -115.96 156.29 26.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.524 0.779 . . . . 71.53 110.41 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.426 HD22 ' NE2' ' A' ' 14' ' ' GLN . 6.8 mt -79.66 89.02 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.068 . . . . 74.01 109.313 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.471 HG11 ' N ' ' B' ' 28' ' ' CYS . 8.9 t -79.02 148.99 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 75.23 109.291 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.471 ' N ' HG11 ' B' ' 27' ' ' VAL . 19.8 p -161.44 135.86 7.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.146 . . . . 71.11 108.309 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.466 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.5 p 47.31 69.26 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 74.21 108.258 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 35.57 33.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 53.45 110.979 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -138.22 -164.85 1.7 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.777 . . . . 75.41 110.308 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -132.36 100.4 4.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 70.11 109.283 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.486 ' CE ' HG21 ' B' ' 16' ' ' VAL . 6.7 ttm -39.23 158.22 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 73.51 111.049 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -103.8 162.78 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 74.41 109.269 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.577 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.17 143.24 38.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.604 1.19 . . . . 73.41 109.298 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.7 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 71.23 110.364 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.405 ' OE2' ' O ' ' A' ' 19' ' ' LEU . 43.2 tt0 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.345 -0.243 . . . . 73.2 110.345 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.41 -1.33 69.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 71.21 111.024 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -96.36 154.4 17.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 0.743 . . . . 55.55 109.291 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.482 HG12 ' N ' ' A' ' 7' ' ' TYR . 24.5 t -115.78 142.48 28.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 71.24 109.376 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.593 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.6 m-85 -123.53 140.77 52.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 73.14 111.036 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.448 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 6.5 tttt -120.45 127.92 52.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 75.42 109.321 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.5 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 48.6 t -52.36 -38.85 59.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.618 1.199 . . . . 61.04 108.372 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.5 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 16.6 mm-40 71.68 3.57 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 74.43 110.327 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.503 ' CD2' ' OE1' ' A' ' 31' ' ' GLU . 10.6 tp -118.6 -78.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 73.32 109.255 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.467 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 28.1 p -67.02 -31.41 71.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 71.53 108.307 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.53 34.97 4.25 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 74.45 111.031 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.478 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.9 tt0 -97.23 138.35 34.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 0.806 . . . . 75.43 110.274 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.448 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 89.7 t -123.84 133.83 68.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 71.4 109.324 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.475 HG22 ' CE ' ' A' ' 33' ' ' MET . 16.3 m -140.64 163.51 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 74.31 109.281 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.525 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -115.46 155.22 27.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.177 . . . . 75.55 109.336 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.414 ' H ' ' HG2' ' A' ' 17' ' ' LYS . 83.0 t -102.04 88.37 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 71.12 109.321 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.405 ' O ' ' OE2' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -71.79 -42.76 66.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 75.32 109.241 -179.924 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.401 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 3.7 tp10 -137.73 121.34 17.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 74.04 110.306 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 17.1 tt0 -48.92 148.21 2.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 74.4 110.358 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.466 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -114.43 -163.97 14.75 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.534 1.146 . . . . 61.35 111.033 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.98 -55.77 0.64 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.988 -0.845 . . . . 73.24 110.988 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.5 -164.8 35.51 Favored Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.972 -0.851 . . . . 54.44 110.972 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 m -99.61 148.46 24.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 73.43 110.433 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.469 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 27.7 mt -74.66 107.34 6.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 74.45 109.297 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.482 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 55.3 t -103.77 144.08 14.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 74.44 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.488 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 35.1 t -146.7 136.92 23.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 75.54 108.369 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.475 ' C ' ' O ' ' A' ' 28' ' ' CYS . 23.7 p 35.36 69.45 0.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 75.14 108.293 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.24 52.17 2.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 72.34 111.089 -179.894 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.503 ' OE1' ' CD2' ' A' ' 11' ' ' LEU . 29.7 tt0 -153.35 165.0 37.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.444 0.731 . . . . 53.24 110.313 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.499 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.4 OUTLIER -103.07 98.08 8.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.099 . . . . 74.52 109.336 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.475 ' CE ' HG22 ' A' ' 16' ' ' VAL . 6.6 mtm -38.46 158.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.17 . . . . 61.12 110.992 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.484 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 9.2 t -112.08 164.67 7.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 73.13 109.272 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.86 139.03 48.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 74.01 109.347 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 17.9 mm-40 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.469 1.105 . . . . 73.22 110.273 -179.94 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.002 -0.839 . . . . 50.11 111.002 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -90.75 155.19 18.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 0.777 . . . . 74.44 109.21 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.0 t -121.3 141.48 41.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 75.33 109.303 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.581 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.8 m-85 -127.61 136.39 51.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 75.2 110.96 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.454 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 6.5 tttt -132.55 145.59 51.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 72.21 109.225 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.419 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 12.2 t -87.22 169.38 12.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 73.14 108.321 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -118.0 9.63 12.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 73.31 110.29 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.9 tp -130.69 -68.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.389 1.056 . . . . 64.51 109.256 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.0 p -69.26 -17.55 63.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 74.2 108.221 -179.88 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 58.96 45.13 95.6 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.444 1.09 . . . . 71.12 111.017 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.466 ' HB2' ' CA ' ' A' ' 22' ' ' GLY . 2.2 tt0 -99.19 136.73 38.72 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.513 0.772 . . . . 74.44 110.336 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.405 ' C ' HG13 ' B' ' 16' ' ' VAL . 15.5 t -117.32 132.19 67.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 73.42 109.325 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.525 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 19.3 m -143.1 163.03 16.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 74.11 109.307 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.427 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -110.81 162.7 14.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 74.53 109.265 -179.922 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 53.2 t -112.98 86.7 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 73.51 109.292 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -38.57 75.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.606 1.191 . . . . 73.13 109.284 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.0 mt-10 -143.15 117.63 9.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 74.13 110.304 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.417 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 40.7 tt0 -47.42 157.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 74.45 110.288 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.478 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -124.0 172.57 16.55 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.452 1.095 . . . . 72.51 111.017 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.89 23.96 28.0 Favored Glycine 0 CA--C 1.529 0.932 0 N-CA-C 111.0 -0.84 . . . . 62.01 111.0 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.91 -150.85 5.34 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.957 -0.857 . . . . 64.43 110.957 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.422 HG23 ' N ' ' B' ' 26' ' ' LEU . 31.6 m -119.07 149.15 42.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.428 0.723 . . . . 71.25 110.423 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.422 ' N ' HG23 ' B' ' 25' ' ' THR . 54.2 mt -87.07 87.8 7.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 72.15 109.305 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.482 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.9 t -83.72 153.72 3.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 72.44 109.255 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.455 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 20.1 p -165.85 137.1 3.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 50.54 108.309 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.455 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.1 p 47.16 67.3 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 74.41 108.327 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.01 34.34 0.07 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.471 1.107 . . . . 75.11 111.047 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.426 ' O ' HG12 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.2 -166.39 2.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 0.783 . . . . 74.23 110.256 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.412 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 13.9 t0 -130.14 106.81 8.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 74.42 109.319 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.467 ' SD ' HG21 ' B' ' 16' ' ' VAL . 6.3 ttm -48.69 159.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 74.32 111.041 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.5 t -108.94 162.96 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.448 1.093 . . . . 71.13 109.32 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.581 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.87 141.06 41.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 73.45 109.296 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.434 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 18.3 mm-40 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 65.41 110.243 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.292 -0.262 . . . . 72.53 110.292 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.59 16.37 46.17 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.547 1.154 . . . . 72.22 110.998 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -98.7 146.02 26.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 0.774 . . . . 72.31 109.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.3 t -110.92 143.45 20.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 74.21 109.255 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 10.9 m-85 -126.64 139.88 52.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 72.34 110.983 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.428 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 67.5 tttt -127.2 148.07 50.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 74.03 109.339 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -86.23 160.88 19.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 70.35 108.271 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.432 ' O ' ' CD2' ' A' ' 11' ' ' LEU . 9.9 mm-40 -115.64 24.79 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 74.24 110.275 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.466 ' CD1' ' HG3' ' A' ' 31' ' ' GLU . 15.8 mt -132.96 -77.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 73.32 109.319 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.6 p -69.61 -45.28 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 55.31 108.277 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.02 32.33 4.1 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.539 1.149 . . . . 71.34 111.01 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.474 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 1.2 tt0 -84.84 138.7 32.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 0.769 . . . . 72.32 110.316 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.495 ' CG2' ' OE2' ' B' ' 20' ' ' GLU . 89.0 t -122.39 137.04 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 73.53 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.544 ' CG2' ' CE ' ' A' ' 33' ' ' MET . 14.3 m -143.43 162.46 16.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 74.24 109.305 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.6 OUTLIER -108.64 163.55 13.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 74.52 109.313 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 42.4 t -112.81 87.37 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 74.44 109.321 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -71.03 -41.25 71.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 73.22 109.361 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -144.84 112.87 6.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 73.23 110.256 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -46.65 154.91 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 74.32 110.212 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.442 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -114.44 -154.06 10.87 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.447 1.092 . . . . 35.35 111.059 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.2 -53.12 0.8 Allowed Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.965 -0.854 . . . . 62.55 110.965 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.52 -170.32 42.1 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.036 -0.825 . . . . 72.24 111.036 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.8 t -93.77 153.94 18.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.52 0.777 . . . . 75.1 110.385 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.418 HD23 ' NE2' ' B' ' 14' ' ' GLN . 48.6 mt -81.96 111.39 18.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 70.42 109.309 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.507 ' CG1' ' O ' ' A' ' 31' ' ' GLU . 24.8 t -99.24 139.39 21.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 74.42 109.21 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.458 ' N ' HG13 ' A' ' 27' ' ' VAL . 49.8 t -137.84 133.03 33.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.432 1.083 . . . . 75.44 108.324 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.416 ' C ' ' O ' ' A' ' 28' ' ' CYS . 9.5 p 40.69 74.33 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 74.33 108.321 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 36.75 41.25 0.56 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.547 1.154 . . . . 74.13 110.995 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.507 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -145.41 -167.19 2.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 0.738 . . . . 71.2 110.283 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 10.3 m-20 -128.02 111.37 13.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.585 1.178 . . . . 75.12 109.265 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.544 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 4.5 mtm -44.93 164.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 74.12 111.018 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 4.7 t -115.03 160.0 14.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 64.43 109.345 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.32 132.63 53.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.13 109.315 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.428 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 30.6 mm-40 . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 73.4 110.285 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.526 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 111.029 -0.829 . . . . 74.41 111.029 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -87.9 152.11 22.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 0.79 . . . . 74.55 109.317 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -120.07 136.75 56.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 72.23 109.308 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.556 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 6.1 m-85 -129.69 128.74 43.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.147 . . . . 74.04 111.009 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.554 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 5.5 ttpp -126.62 161.24 28.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 73.43 109.239 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.446 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 7.4 t -95.85 172.64 7.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 74.35 108.336 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 10.0 mm-40 -118.61 10.26 12.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 73.25 110.357 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 4.6 tp -136.85 -68.0 0.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 73.21 109.304 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 15.6 p -66.71 -12.1 57.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 73.32 108.323 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 52.71 45.09 60.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 72.3 111.033 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.554 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.0 tt0 -95.38 137.09 34.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 0.778 . . . . 75.05 110.303 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.486 HG23 ' CD ' ' B' ' 8' ' ' LYS . 91.0 t -118.21 132.77 67.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 75.45 109.335 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.519 HG21 ' SD ' ' B' ' 33' ' ' MET . 9.8 m -140.66 163.4 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 75.04 109.313 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.526 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 1.6 tttt -110.06 167.93 9.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 74.42 109.314 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 48.6 t -115.16 89.08 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.457 1.098 . . . . 74.12 109.271 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.414 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -72.03 -41.31 67.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 71.14 109.402 179.908 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.495 ' OE2' ' CG2' ' A' ' 15' ' ' VAL . 5.4 mt-10 -140.81 128.88 22.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 74.32 110.26 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -44.07 162.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.397 1.06 . . . . 74.35 110.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.457 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -143.9 130.58 4.08 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.504 1.128 . . . . 74.32 110.925 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.81 40.47 3.03 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.016 -0.833 . . . . 64.24 111.016 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.78 -153.23 5.81 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.939 -0.864 . . . . 64.13 110.939 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 7.3 m -123.43 142.71 50.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 0.762 . . . . 65.01 110.361 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 24.7 mt -94.8 88.81 5.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 70.1 109.329 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -87.72 153.44 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 72.35 109.301 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.458 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.8 p -170.34 131.67 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 64.22 108.272 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.17 65.37 1.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 72.5 108.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.422 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 35.19 0.1 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.466 1.104 . . . . 71.35 111.034 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -147.76 133.03 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.796 . . . . 74.24 110.352 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -77.2 100.53 5.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 75.25 109.281 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.519 ' SD ' HG21 ' B' ' 16' ' ' VAL . 5.8 ttm -42.38 133.76 3.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 1.167 . . . . 71.5 111.033 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 6.0 t -89.46 161.08 2.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 75.04 109.29 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -103.48 146.44 28.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.23 109.292 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.454 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 12.3 mm-40 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 64.21 110.301 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.7 tt0 . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.337 -0.246 . . . . 74.23 110.337 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.42 10.31 44.89 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.508 1.13 . . . . 62.53 111.004 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -86.12 128.61 34.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 0.782 . . . . 72.55 109.269 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.3 t -105.84 132.97 51.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 70.44 109.218 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.577 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.9 m-85 -123.43 156.81 34.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 74.52 111.027 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.467 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 84.5 tttt -144.97 146.16 31.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 74.14 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 5.4 t -80.86 155.85 26.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 73.44 108.296 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.8 mm-40 -106.24 23.85 13.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 75.44 110.359 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.463 ' CD2' ' HB3' ' A' ' 29' ' ' CYS . 3.2 tp -144.94 -69.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 65.44 109.32 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.438 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.1 p -75.68 -10.79 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.34 108.311 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.06 44.96 92.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.439 1.087 . . . . 75.44 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.564 ' OE1' HG11 ' A' ' 16' ' ' VAL . 1.8 tt0 -93.18 119.17 32.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 71.42 110.253 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.463 HG21 ' CG ' ' A' ' 8' ' ' LYS . 21.0 t -102.61 137.11 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 72.41 109.329 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.564 HG11 ' OE1' ' A' ' 14' ' ' GLN . 2.3 m -142.73 165.18 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.466 1.104 . . . . 64.13 109.335 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.547 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.53 155.7 28.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 74.53 109.265 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.538 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 69.4 t -107.2 86.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 73.41 109.334 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.8 tm? -71.41 -42.91 67.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 75.34 109.303 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 21' ' ' GLU . 2.4 tp10 -132.94 113.15 12.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.536 1.147 . . . . 75.44 110.269 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 20' ' ' GLU . 24.3 mt-10 -39.6 161.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 72.24 110.341 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.429 ' HA3' ' NE2' ' B' ' 14' ' ' GLN . . . -131.5 171.37 21.2 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.592 1.182 . . . . 74.41 111.018 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.25 30.27 10.71 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.064 -0.814 . . . . 74.22 111.064 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.78 162.62 36.36 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.017 -0.833 . . . . 72.34 111.017 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.1 t -81.21 140.31 35.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 74.3 110.411 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.425 ' CB ' ' HE2' ' A' ' 33' ' ' MET . 22.3 mt -76.36 108.63 9.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 73.13 109.303 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.43 HG13 ' N ' ' A' ' 28' ' ' CYS . 2.1 t -95.35 150.07 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 74.53 109.269 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.43 ' N ' HG13 ' A' ' 27' ' ' VAL . 11.4 t -158.49 133.29 8.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 73.34 108.312 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.463 ' HB3' ' CD2' ' A' ' 11' ' ' LEU . 59.6 m 55.62 55.94 6.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 74.41 108.339 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.28 22.01 1.34 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.479 1.112 . . . . 64.13 111.011 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.403 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.48 -165.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 0.728 . . . . 71.14 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -123.64 108.15 12.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 74.33 109.239 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.425 ' HE2' ' CB ' ' A' ' 26' ' ' LEU . 5.0 mtm -41.35 155.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.542 1.151 . . . . 75.31 111.045 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.9 t -105.63 163.83 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 61.41 109.259 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.577 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.01 134.99 54.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 73.3 109.264 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.433 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 25.7 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 71.31 110.301 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.413 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.003 -0.839 . . . . 73.12 111.003 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -84.77 155.76 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 0.793 . . . . 71.42 109.289 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 t -125.15 138.07 55.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 75.22 109.255 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.538 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -128.91 128.03 42.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 74.33 111.034 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.542 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 1.5 ttpm? -122.55 158.18 30.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 74.33 109.261 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.439 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.3 t -92.87 170.35 9.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.116 . . . . 75.15 108.306 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -117.54 10.74 13.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.561 1.163 . . . . 75.14 110.305 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.44 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.5 tp -134.79 -68.21 0.54 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 73.22 109.347 179.911 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.44 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -70.38 -12.53 61.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 73.45 108.309 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.91 46.07 69.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.476 1.11 . . . . 61.14 110.977 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.542 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -91.68 144.8 25.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 0.784 . . . . 74.13 110.281 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.518 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 28.9 t -117.88 131.85 69.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 73.13 109.248 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.547 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 28.7 m -141.82 162.17 20.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 75.13 109.276 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.485 ' O ' ' CG1' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -115.53 166.66 11.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 73.32 109.325 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 40.1 t -114.47 88.14 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 75.44 109.238 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.21 -40.72 82.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 75.13 109.279 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.408 ' HB2' ' CG2' ' A' ' 15' ' ' VAL . 0.3 OUTLIER -139.27 113.59 8.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.433 1.083 . . . . 74.25 110.311 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 52.1 tt0 -49.92 159.05 0.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 72.35 110.319 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.426 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -140.75 -165.31 10.26 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.455 1.097 . . . . 73.15 111.032 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -138.38 50.67 0.8 Allowed Glycine 0 CA--C 1.531 1.037 0 N-CA-C 110.951 -0.86 . . . . 71.42 110.951 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.49 -152.97 5.96 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.006 -0.838 . . . . 53.45 111.006 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.9 m -125.28 139.25 53.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 0.773 . . . . 72.32 110.324 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.449 HD22 ' OE1' ' A' ' 14' ' ' GLN . 36.4 mt -93.86 91.52 6.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 75.42 109.287 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 8.7 t -84.06 156.68 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 65.41 109.28 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.43 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 3.4 p -174.02 128.05 0.38 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 64.41 108.343 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.551 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 12.5 p 49.39 64.43 1.75 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.103 . . . . 74.33 108.305 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.96 29.54 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 63.41 110.985 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.454 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.7 126.45 19.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 0.72 . . . . 71.3 110.316 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -74.49 100.62 3.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 71.44 109.279 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.428 ' HE2' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.59 123.72 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 74.02 111.009 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 9.9 t -81.2 162.83 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 74.43 109.326 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.538 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.36 141.19 37.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.158 . . . . 72.24 109.321 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.435 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 72.12 110.309 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 50.9 tt0 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.331 -0.248 . . . . 53.4 110.331 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.489 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 102.26 17.07 21.22 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 45.14 111.019 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -110.48 148.3 32.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 0.747 . . . . 74.43 109.299 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.455 ' CG2' ' HG3' ' A' ' 17' ' ' LYS . 50.7 t -108.99 144.47 17.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 72.14 109.258 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.55 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.1 m-85 -128.01 143.5 51.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 72.52 110.958 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.438 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 10.4 tttt -123.95 130.9 53.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 72.12 109.33 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.421 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 42.9 t -51.36 -33.06 28.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 63.2 108.294 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.441 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 3.4 mm-40 67.89 5.75 4.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 74.33 110.23 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.457 HD23 ' CB ' ' A' ' 29' ' ' CYS . 8.2 tp -124.25 -76.33 0.59 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.12 . . . . 74.13 109.281 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.456 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 31.8 p -67.96 -28.2 67.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 63.34 108.267 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.407 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 96.39 36.31 5.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.5 1.125 . . . . 53.13 111.038 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.448 ' OE1' ' N ' ' B' ' 22' ' ' GLY . 8.1 tt0 -94.48 134.04 37.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.393 0.702 . . . . 74.45 110.262 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.451 HG11 ' CB ' ' B' ' 19' ' ' LEU . 44.2 t -118.24 131.43 71.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 74.44 109.246 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.551 ' CG2' ' CE ' ' A' ' 33' ' ' MET . 14.8 m -141.0 164.7 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 75.43 109.301 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -117.62 161.35 19.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 74.24 109.287 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 75.5 t -109.78 86.44 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 64.05 109.273 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.5 -42.35 78.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 73.15 109.384 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -139.28 123.05 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 74.2 110.289 179.929 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.458 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 23.9 tt0 -69.04 149.51 48.67 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 75.53 110.323 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.458 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -135.17 -179.85 16.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 64.12 111.02 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.11 45.64 2.26 Favored Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.978 -0.849 . . . . 62.33 110.978 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.78 150.35 20.2 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.611 0.83 . . . . 74.52 111.058 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.6 t -89.53 143.56 26.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 74.11 110.435 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.3 mt -75.06 120.86 21.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 74.41 109.319 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.487 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 3.5 t -113.88 144.68 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 73.14 109.3 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.486 ' N ' HG12 ' A' ' 27' ' ' VAL . 15.9 t -151.37 130.59 12.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 74.12 108.3 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.457 ' CB ' HD23 ' A' ' 11' ' ' LEU . 61.6 m 58.97 51.38 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 64.41 108.344 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.73 20.36 4.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.504 1.127 . . . . 54.42 111.015 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -120.35 -176.8 3.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 73.41 110.347 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -112.69 107.98 16.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.452 1.095 . . . . 75.53 109.307 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.551 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 0.6 OUTLIER -42.01 152.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 72.45 111.023 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.441 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 11.7 t -103.29 164.2 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 74.01 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.55 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.08 131.96 54.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 73.34 109.269 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 20.0 mm-40 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 73.22 110.243 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.422 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.98 -0.848 . . . . 41.23 110.98 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.45 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -93.5 153.49 18.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 0.74 . . . . 74.23 109.347 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.5 t -121.84 139.54 48.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 73.41 109.292 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -126.09 136.38 52.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 74.53 110.939 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.448 ' HG2' ' N ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -131.92 145.88 51.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.54 1.15 . . . . 65.12 109.277 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 9.3 t -89.03 170.92 10.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 73.1 108.321 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -119.22 8.35 11.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 72.23 110.306 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.422 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.3 tp -130.61 -67.89 0.71 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.391 1.057 . . . . 73.01 109.307 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.422 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.1 p -69.83 -14.61 62.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 72.13 108.283 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.02 47.35 73.56 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.425 1.078 . . . . 51.42 110.921 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.446 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.5 tt0 -100.42 134.15 43.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 0.757 . . . . 72.43 110.264 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.405 ' O ' HG12 ' B' ' 16' ' ' VAL . 63.9 t -117.37 128.94 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 74.44 109.328 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.532 HG23 ' CE ' ' B' ' 33' ' ' MET . 8.3 m -139.3 163.66 25.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.571 1.169 . . . . 75.05 109.258 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.501 ' HG3' ' N ' ' B' ' 18' ' ' VAL . 0.0 OUTLIER -112.88 160.25 18.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 75.3 109.296 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.501 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 74.0 t -108.25 84.32 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 61.44 109.326 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.451 ' CB ' HG11 ' A' ' 15' ' ' VAL . 0.2 OUTLIER -61.52 -42.71 99.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 72.1 109.289 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.407 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -145.6 117.37 8.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 73.31 110.267 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.419 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 68.3 tt0 -40.24 159.37 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 72.33 110.288 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.448 ' N ' ' OE1' ' A' ' 14' ' ' GLN . . . -123.58 -146.58 7.08 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.468 1.105 . . . . 63.34 110.95 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -127.13 -52.73 0.15 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 111.097 -0.801 . . . . 74.31 111.097 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.82 -154.06 14.72 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 72.12 110.991 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.411 HG23 ' N ' ' B' ' 26' ' ' LEU . 1.2 m -107.71 157.71 17.88 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 0.765 . . . . 71.34 110.431 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.411 ' N ' HG23 ' B' ' 25' ' ' THR . 88.4 mt -89.84 91.24 8.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 65.33 109.357 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.6 t -78.71 155.7 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 74.34 109.287 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.46 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.0 p -167.82 136.05 2.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 32.14 108.317 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.46 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 19.3 p 47.75 66.42 1.04 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 72.01 108.322 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.411 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.62 32.38 0.06 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.517 1.136 . . . . 75.53 111.029 -179.905 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -137.41 -163.1 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 74.55 110.285 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.72 104.87 7.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.2 109.263 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.532 ' CE ' HG23 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -45.66 158.07 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 73.14 110.98 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.8 t -107.68 163.67 5.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 71.31 109.326 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.577 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.37 141.56 46.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 74.04 109.32 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.433 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.7 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 73.54 110.291 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 53.6 tt0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.36 -0.237 . . . . 73.31 110.36 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.432 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 88.12 2.4 80.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 70.11 111.002 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.468 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 1.8 m-20 -100.69 146.46 27.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 0.771 . . . . 71.31 109.292 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.451 HG12 ' N ' ' A' ' 7' ' ' TYR . 12.2 t -111.48 141.58 26.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 73.35 109.307 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.9 m-85 -123.27 137.73 54.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.547 1.154 . . . . 74.43 111.02 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.467 ' CD ' HG23 ' A' ' 15' ' ' VAL . 35.2 tttt -116.38 141.09 48.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 61.41 109.291 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -61.71 -25.88 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 72.3 108.311 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 64.76 9.38 5.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 74.23 110.277 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 41.6 mt -129.78 -85.8 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.401 1.063 . . . . 74.12 109.321 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.0 p -58.61 -33.07 69.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 75.22 108.263 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 100.65 37.26 3.77 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.502 1.126 . . . . 65.13 111.008 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.507 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 1.4 tt0 -94.17 126.74 39.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 0.768 . . . . 74.13 110.328 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.475 ' CG1' ' HB3' ' B' ' 19' ' ' LEU . 40.6 t -111.24 133.14 57.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 64.54 109.328 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.507 ' CG1' ' OE1' ' A' ' 14' ' ' GLN . 6.4 m -140.54 165.39 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 73.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.495 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -119.52 156.67 29.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 72.42 109.293 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 68.5 t -102.61 87.8 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 75.24 109.369 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -42.8 71.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 71.14 109.287 -179.921 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.5 tp10 -144.02 109.53 5.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.07 . . . . 72.43 110.348 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -64.67 149.39 49.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 73.23 110.26 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.02 -171.55 12.62 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.469 1.106 . . . . 75.34 111.065 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.91 49.12 1.78 Allowed Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.995 -0.842 . . . . 75.12 110.995 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.8 170.99 34.27 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.976 -0.85 . . . . 74.03 110.976 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.9 m -113.43 141.04 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.438 0.728 . . . . 72.01 110.436 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.411 HD22 ' NE2' ' B' ' 14' ' ' GLN . 5.3 mt -81.14 121.56 26.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 72.23 109.345 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -113.89 152.33 15.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 63.31 109.286 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 27.4 t -160.4 129.14 4.81 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.512 1.133 . . . . 74.33 108.32 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 85.1 m 61.67 40.73 12.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.586 1.179 . . . . 55.33 108.322 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.78 24.17 57.02 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.522 1.139 . . . . 71.32 110.927 179.903 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.433 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.9 tt0 -128.36 157.87 39.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.608 0.828 . . . . 72.35 110.321 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.433 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.3 m-20 -86.97 101.88 13.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.11 109.275 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.475 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 1.6 mtm -38.71 127.75 1.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.5 110.927 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 8.0 t -82.1 163.21 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 75.44 109.317 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.49 146.81 36.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.15 . . . . 75.01 109.318 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.402 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 12.7 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 63.14 110.318 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.535 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.047 0 N-CA-C 111.001 -0.84 . . . . 71.23 111.001 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -95.87 143.97 26.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 0.802 . . . . 74.14 109.311 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.434 HG12 ' N ' ' B' ' 7' ' ' TYR . 13.5 t -105.82 139.29 27.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 75.52 109.296 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.581 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -130.07 127.93 40.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 74.33 111.059 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.505 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 16.7 tttt -125.82 164.12 21.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 74.13 109.314 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.465 ' O ' ' HG2' ' B' ' 8' ' ' LYS . 8.4 t -100.9 170.32 8.38 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 62.51 108.307 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.472 ' HG3' ' CG2' ' B' ' 34' ' ' VAL . 0.8 OUTLIER -116.45 10.98 14.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 71.34 110.229 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.435 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.5 tp -135.91 -68.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 62.33 109.261 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.435 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 21.6 p -63.47 -16.27 60.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 74.43 108.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.08 41.75 92.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.502 1.126 . . . . 72.25 110.935 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.505 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.4 tt0 -97.75 136.01 38.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.409 0.711 . . . . 72.21 110.334 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.405 ' O ' HG12 ' B' ' 16' ' ' VAL . 38.6 t -119.07 133.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 70.33 109.288 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.569 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 8.5 m -142.41 162.86 18.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.167 . . . . 74.3 109.331 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.535 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 0.2 OUTLIER -110.14 164.41 12.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 75.52 109.314 -179.947 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 93.9 t -112.29 86.16 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 71.2 109.311 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.475 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.5 OUTLIER -64.92 -41.86 95.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 71.15 109.304 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.459 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 4.2 tp10 -143.27 127.79 17.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.561 1.163 . . . . 74.33 110.331 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.46 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 33.3 tt0 -61.7 158.0 16.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 75.22 110.27 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.46 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -139.58 -176.86 15.14 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.494 1.121 . . . . 71.43 110.945 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.69 47.52 1.02 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 111.04 -0.824 . . . . 54.53 111.04 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.9 -153.4 5.86 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.025 -0.83 . . . . 75.3 111.025 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.491 ' CG2' ' OD2' ' B' ' 32' ' ' ASP . 15.0 m -127.48 143.98 51.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.774 . . . . 74.0 110.396 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 19.7 mt -93.59 84.04 4.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 73.4 109.244 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.452 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 5.6 t -82.83 161.15 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 75.12 109.284 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.452 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 15.1 p -177.93 130.71 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.431 1.082 . . . . 71.42 108.322 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.445 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.8 p 46.52 65.05 1.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.166 . . . . 75.34 108.327 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.41 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.01 38.17 0.3 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.471 1.107 . . . . 74.51 111.022 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -149.16 144.0 26.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 71.42 110.372 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.491 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 2.5 t0 -84.77 98.53 10.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.594 1.184 . . . . 73.42 109.313 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.569 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 2.0 ttm -37.73 129.42 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 75.11 111.022 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.472 ' CG2' ' HG3' ' B' ' 10' ' ' GLU . 3.2 t -80.79 160.02 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.152 . . . . 71.22 109.253 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.581 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.75 151.22 24.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 72.43 109.309 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.46 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 6.2 mm-40 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.46 1.1 . . . . 75.41 110.297 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.1 tt0 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.273 -0.269 . . . . 70.22 110.273 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 105.07 5.66 40.54 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.515 1.134 . . . . 74.54 110.982 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -92.59 148.21 22.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 0.75 . . . . 72.22 109.326 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.432 HG12 ' N ' ' A' ' 7' ' ' TYR . 4.6 t -110.82 140.15 31.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 73.44 109.331 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.597 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.8 m-85 -123.39 139.7 53.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 73.42 110.992 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.486 ' HE3' ' CG2' ' A' ' 15' ' ' VAL . 60.3 tttt -120.22 126.87 51.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 74.14 109.295 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.445 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 46.4 t -49.4 -31.17 9.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 64.32 108.226 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.445 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.2 mm-40 69.71 4.24 4.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 74.33 110.31 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.426 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 6.1 mt -122.92 -85.8 0.65 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 63.22 109.275 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 27.7 p -57.8 -36.96 72.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 74.22 108.26 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.49 35.69 2.81 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.442 1.089 . . . . 72.33 110.951 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.457 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 3.5 tt0 -93.53 126.68 38.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 0.771 . . . . 74.32 110.28 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.486 ' CG2' ' HE3' ' A' ' 8' ' ' LYS . 25.9 t -118.18 126.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.432 1.082 . . . . 74.52 109.316 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.508 ' CB ' ' O ' ' B' ' 17' ' ' LYS . 16.3 m -138.67 164.51 26.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 63.22 109.338 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.567 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -116.65 149.95 38.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.592 1.183 . . . . 74.45 109.326 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.471 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 55.0 t -95.96 85.2 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 70.34 109.278 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 36.2 tp -65.62 -42.53 91.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.358 1.036 . . . . 75.23 109.309 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 21.4 tp10 -140.32 119.2 12.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 74.34 110.292 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -66.48 151.94 46.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 74.21 110.282 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.38 -179.53 17.64 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.499 1.124 . . . . 52.22 110.972 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.53 48.79 2.34 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.976 -0.85 . . . . 73.02 110.976 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.05 151.87 23.03 Favored Glycine 0 CA--C 1.531 1.053 0 N-CA-C 110.978 -0.849 . . . . 71.41 110.978 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.3 t -92.93 145.18 24.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 74.01 110.408 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.453 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 13.2 mt -83.69 111.08 18.82 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.093 . . . . 70.22 109.255 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.407 HG13 ' O ' ' A' ' 31' ' ' GLU . 1.6 t -107.56 149.76 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 73.32 109.266 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.2 t -158.83 134.41 8.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 71.34 108.307 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 80.2 m 57.78 51.47 9.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.439 1.087 . . . . 73.31 108.253 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.79 26.38 8.05 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.444 1.09 . . . . 64.44 111.045 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.559 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 0.3 OUTLIER -131.46 -178.95 5.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 71.35 110.285 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.559 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 2.4 p-10 -109.52 102.49 11.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 73.51 109.28 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.498 ' HE1' ' CG2' ' A' ' 16' ' ' VAL . 7.2 mtm -33.81 149.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.553 1.158 . . . . 74.55 111.036 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 16.8 t -101.72 163.93 3.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.58 1.175 . . . . 75.34 109.316 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.597 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -115.9 138.79 50.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 73.33 109.323 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 22.5 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.6 1.188 . . . . 74.15 110.361 179.978 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.947 0 N-CA-C 111.034 -0.826 . . . . 75.44 111.034 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 42.6 m-20 -94.96 143.52 26.41 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.46 0.741 . . . . 74.21 109.245 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.472 HG12 ' N ' ' B' ' 7' ' ' TYR . 15.5 t -104.92 138.89 27.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 75.33 109.283 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CZ ' ' HB2' ' B' ' 35' ' ' LYS . 12.4 m-85 -123.26 129.13 50.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 64.12 111.041 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.442 ' HG2' ' N ' ' B' ' 9' ' ' CYS . 1.0 OUTLIER -128.09 151.75 48.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.575 1.172 . . . . 75.44 109.248 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.442 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 20.2 t -97.32 168.06 10.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.22 108.349 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 44.2 mm-40 -111.35 -2.89 15.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 72.41 110.25 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.483 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.0 -76.42 0.58 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 74.34 109.309 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.9 p -60.57 -26.42 66.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.589 1.181 . . . . 74.53 108.351 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 69.92 28.99 71.17 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.53 1.144 . . . . 70.03 110.989 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.441 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.2 tt0 -81.17 140.16 35.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 0.79 . . . . 72.34 110.297 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.413 ' O ' HG12 ' B' ' 16' ' ' VAL . 39.5 t -123.04 130.7 74.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.454 1.096 . . . . 72.21 109.358 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.567 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 23.1 m -139.83 163.62 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 72.4 109.3 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.508 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 1.1 tttt -111.56 161.04 16.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 73.42 109.252 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 61.2 t -108.29 87.02 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 70.54 109.331 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.1 -42.02 85.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 74.04 109.259 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 21' ' ' GLU . 22.1 tp10 -139.41 123.63 18.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 73.41 110.291 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 20' ' ' GLU . 46.5 mt-10 -38.36 158.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 74.0 110.295 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.457 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -131.46 150.18 19.42 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.492 1.12 . . . . 74.54 110.995 179.929 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.76 37.95 3.45 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.997 -0.841 . . . . 73.11 110.997 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.6 -147.21 4.62 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.94 -0.864 . . . . 55.54 110.94 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.408 HG21 ' N ' ' B' ' 26' ' ' LEU . 5.7 m -130.21 147.89 51.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 72.11 110.387 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.408 ' N ' HG21 ' B' ' 25' ' ' THR . 28.4 mt -92.66 90.8 7.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 75.22 109.255 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.504 HG12 ' N ' ' B' ' 28' ' ' CYS . 8.9 t -81.24 147.95 5.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.576 1.173 . . . . 64.14 109.331 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.504 ' N ' HG12 ' B' ' 27' ' ' VAL . 26.1 p -162.38 137.81 7.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 72.31 108.272 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.502 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 30.5 p 47.46 67.61 0.78 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 73.45 108.329 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.406 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.68 32.65 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.5 1.125 . . . . 74.04 111.039 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -139.37 -163.93 1.58 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.549 0.793 . . . . 73.41 110.332 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -132.35 103.33 6.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 70.03 109.282 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.423 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.5 ttm -39.6 155.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.547 1.154 . . . . 74.14 111.001 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -103.09 158.29 4.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 64.41 109.274 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CZ ' ' B' ' 7' ' ' TYR . 2.9 tptt -107.08 134.32 50.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 74.41 109.329 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.456 ' N ' ' HD2' ' B' ' 35' ' ' LYS . 19.3 mm-40 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 72.3 110.273 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.4 tt0 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.314 -0.254 . . . . 72.04 110.314 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.04 18.7 30.88 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 40.23 111.075 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -99.45 149.18 23.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 0.751 . . . . 60.3 109.351 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -113.45 140.42 33.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 70.52 109.339 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.58 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 6.7 m-85 -126.28 137.39 53.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 72.23 111.049 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.444 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 66.5 tttt -117.32 129.4 55.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 71.24 109.284 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.478 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 43.1 t -49.6 -34.29 17.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 64.5 108.318 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.478 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 0.1 OUTLIER 72.84 8.41 5.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 73.23 110.255 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 17.0 mt -129.81 -84.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 75.3 109.36 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.4 p -58.1 -36.42 72.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.1 108.217 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.8 33.37 3.56 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.482 1.114 . . . . 74.42 111.009 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.454 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 3.2 tt0 -91.17 128.14 36.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 72.34 110.358 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.444 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 47.4 t -119.22 128.43 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 75.32 109.328 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.507 ' CB ' ' O ' ' B' ' 17' ' ' LYS . 17.7 m -139.46 163.67 25.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 73.33 109.281 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.49 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.4 ttmm -118.34 159.18 23.87 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.466 1.103 . . . . 75.13 109.267 -179.921 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.467 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 55.1 t -102.14 87.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 71.05 109.297 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tp -69.74 -42.21 74.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 73.32 109.262 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.442 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.2 tp10 -131.54 114.49 14.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 74.43 110.284 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -48.72 156.09 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 74.03 110.297 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.44 168.11 25.93 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.555 1.159 . . . . 75.45 110.958 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.04 44.87 1.45 Allowed Glycine 0 CA--C 1.531 1.073 0 N-CA-C 110.966 -0.854 . . . . 75.43 110.966 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.68 170.61 35.26 Favored Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.005 -0.838 . . . . 30.11 111.005 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.3 m -104.27 138.34 40.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 0.749 . . . . 74.04 110.354 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.434 ' CB ' ' HE1' ' A' ' 33' ' ' MET . 4.1 mt -79.57 117.54 20.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 74.43 109.283 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.447 HG11 ' N ' ' A' ' 28' ' ' CYS . 42.6 t -106.66 146.91 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 75.33 109.3 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.447 ' N ' HG11 ' A' ' 27' ' ' VAL . 31.3 t -159.02 125.32 4.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 51.11 108.264 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 62.1 m 59.88 52.07 5.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 74.22 108.327 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.44 23.33 1.98 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.448 1.093 . . . . 74.21 111.022 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.439 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 29.3 tt0 -129.03 145.54 51.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 0.771 . . . . 73.02 110.25 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.439 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -78.57 102.38 7.9 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.498 1.124 . . . . 75.14 109.286 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.434 ' HE1' ' CB ' ' A' ' 26' ' ' LEU . 1.6 mtm -35.98 126.61 0.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 73.22 110.991 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 19.3 t -79.54 163.04 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 74.44 109.338 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.58 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.53 138.79 50.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 74.44 109.253 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.439 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 14.8 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 75.45 110.277 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.006 -0.838 . . . . 65.23 111.006 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 9.6 m-20 -94.1 148.86 21.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 71.33 109.253 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -119.24 136.29 56.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 71.43 109.265 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.571 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 6.7 m-85 -127.57 131.68 49.96 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 72.12 111.024 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.504 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 12.4 tttm -125.51 153.19 43.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.21 109.255 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.411 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 7.2 t -91.53 170.05 10.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 63.45 108.307 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -116.9 9.65 13.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.609 1.193 . . . . 65.41 110.261 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.421 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.0 tp -135.7 -69.05 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 75.41 109.346 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 14.3 p -66.41 -11.68 52.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 62.11 108.345 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.82 45.82 55.18 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.511 1.132 . . . . 72.13 111.096 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.504 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.3 tt0 -97.93 140.78 31.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 61.13 110.328 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.442 ' HB ' ' HB3' ' A' ' 20' ' ' GLU . 23.5 t -122.38 132.33 71.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 74.3 109.361 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.505 HG21 ' SD ' ' B' ' 33' ' ' MET . 25.1 m -140.96 163.22 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.469 1.106 . . . . 71.34 109.265 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -114.22 164.74 13.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 75.42 109.327 179.957 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 81.0 t -111.32 87.77 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 71.45 109.321 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.43 ' CD2' HG11 ' A' ' 15' ' ' VAL . 1.4 tp -64.49 -41.88 96.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.103 . . . . 74.21 109.275 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.425 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 3.3 tp10 -137.6 128.28 26.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 73.25 110.291 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.2 tt0 -42.05 152.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 74.42 110.301 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.454 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -121.98 -168.84 13.41 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.543 1.152 . . . . 74.33 111.017 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -120.78 -53.95 0.24 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.955 -0.858 . . . . 71.33 110.955 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.54 -144.8 2.13 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.977 -0.849 . . . . 73.45 110.977 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.424 HG21 ' N ' ' B' ' 26' ' ' LEU . 2.1 m -120.78 156.58 31.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 74.34 110.398 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.435 HD22 ' NE2' ' A' ' 14' ' ' GLN . 16.6 mt -85.56 84.16 7.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 73.31 109.275 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' A' ' 26' ' ' LEU . 38.3 t -80.19 153.63 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.102 . . . . 72.13 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.465 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.4 p -172.42 128.81 0.55 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 54.13 108.29 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.486 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.37 66.52 1.04 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 72.23 108.291 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.12 31.59 0.04 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 53.13 110.992 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.4 130.38 24.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.747 . . . . 73.43 110.297 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.5 OUTLIER -77.17 93.83 3.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 63.25 109.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.505 ' SD ' HG21 ' B' ' 16' ' ' VAL . 6.3 ttm -37.29 125.03 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 73.41 111.02 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -77.52 161.02 4.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 74.32 109.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.571 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.24 145.66 32.4 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 1.155 . . . . 75.32 109.304 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.447 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 9.8 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 74.5 110.303 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.332 -0.247 . . . . 74.33 110.332 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.43 5.93 55.43 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.48 1.113 . . . . 74.24 110.958 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -100.32 149.48 23.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 0.753 . . . . 74.11 109.306 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -112.67 142.31 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 74.25 109.329 179.917 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -129.77 132.5 46.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 74.44 111.012 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.433 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 3.1 ttpt -107.01 163.96 12.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.477 1.11 . . . . 72.53 109.305 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.403 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 42.3 t -82.58 -23.06 34.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.135 . . . . 71.11 108.358 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.483 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 23.1 mm-40 61.08 12.75 4.19 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.518 1.136 . . . . 73.24 110.277 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.502 ' CD1' ' OE1' ' A' ' 31' ' ' GLU . 19.7 mt -132.87 -86.51 0.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 65.14 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.1 p -58.24 -33.59 69.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.164 . . . . 74.0 108.238 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 102.21 34.85 4.09 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.46 1.1 . . . . 73.02 111.013 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.412 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.9 tt0 -94.41 131.96 39.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 0.755 . . . . 72.43 110.301 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.417 HG23 ' CD ' ' A' ' 8' ' ' LYS . 44.6 t -118.03 134.35 61.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 74.2 109.321 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.489 ' CG2' ' HE2' ' A' ' 33' ' ' MET . 12.6 m -140.93 163.21 22.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.432 1.083 . . . . 75.4 109.256 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.419 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -112.51 163.81 14.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 61.33 109.271 179.959 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 54.0 t -112.24 86.69 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 71.14 109.277 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.441 ' CD2' HG13 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -65.55 -41.76 92.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 74.14 109.307 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -145.76 110.3 5.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.408 1.068 . . . . 64.02 110.332 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -53.79 155.93 3.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 72.32 110.245 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.32 -168.98 11.74 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.56 1.163 . . . . 74.44 111.065 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.57 -49.77 4.74 Favored Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.986 -0.846 . . . . 73.41 110.986 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.72 161.77 48.31 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.932 -0.867 . . . . 73.12 110.932 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.4 t -94.93 161.78 14.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 73.24 110.425 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.4 mt -84.58 122.44 29.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 75.45 109.323 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 6.1 t -116.0 148.5 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 74.44 109.227 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.9 t -157.3 129.82 7.43 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.431 1.082 . . . . 65.44 108.251 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.9 m 57.15 44.45 22.36 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 71.02 108.338 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.28 30.54 48.49 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.432 1.083 . . . . 72.52 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.502 ' OE1' ' CD1' ' A' ' 11' ' ' LEU . 13.9 tt0 -131.32 153.0 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 74.41 110.274 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 55.9 m-20 -86.17 102.69 14.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 73.34 109.318 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.489 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 5.0 mtp -39.75 138.43 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 75.42 110.978 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.483 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 11.8 t -95.79 163.98 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 74.5 109.304 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -105.12 137.13 43.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 74.12 109.294 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.433 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 33.8 mm-40 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.402 1.064 . . . . 73.44 110.35 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 111.03 -0.828 . . . . 73.31 111.03 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 25.7 m-20 -89.43 145.74 25.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 72.12 109.285 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -112.13 139.67 35.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 70.5 109.264 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.588 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -128.82 130.54 47.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 75.43 111.04 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.493 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -124.25 161.9 24.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 72.05 109.257 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.437 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 6.4 t -100.54 166.17 11.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 72.01 108.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -114.64 10.54 16.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 74.12 110.38 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.431 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.7 tp -133.55 -69.39 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 74.35 109.349 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.431 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -68.25 -12.71 61.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 74.15 108.39 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.99 45.19 72.2 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.475 1.109 . . . . 70.32 110.983 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.493 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.0 tt0 -98.16 139.74 33.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 65.31 110.252 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.441 HG13 ' CD2' ' A' ' 19' ' ' LEU . 48.9 t -118.28 134.36 62.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 73.32 109.313 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.515 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 18.7 m -143.51 163.04 16.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 63.15 109.318 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.454 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 2.6 ttmp? -114.79 163.06 16.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 75.44 109.274 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.451 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 55.9 t -110.94 86.01 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 75.43 109.304 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -40.92 83.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.185 . . . . 75.51 109.265 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -140.53 116.76 10.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 73.42 110.335 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -44.6 158.77 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 73.52 110.245 -179.909 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.412 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -128.12 -167.45 12.24 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.437 1.085 . . . . 70.54 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.15 -43.63 0.91 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.965 -0.854 . . . . 71.34 110.965 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -84.21 -151.64 13.28 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 110.972 -0.851 . . . . 54.34 110.972 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.414 HG23 ' N ' ' B' ' 26' ' ' LEU . 3.8 m -119.81 144.83 47.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 0.747 . . . . 71.54 110.44 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.414 ' N ' HG23 ' B' ' 25' ' ' THR . 48.8 mt -77.15 91.87 3.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 72.44 109.323 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.442 HG12 ' N ' ' B' ' 28' ' ' CYS . 65.9 t -83.3 148.84 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 62.12 109.29 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.442 ' N ' HG12 ' B' ' 27' ' ' VAL . 7.8 p -163.57 125.58 2.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 72.43 108.349 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.541 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.0 p 48.87 66.64 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 54.42 108.307 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.03 29.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.468 1.105 . . . . 43.41 110.954 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.466 ' N ' ' O ' ' B' ' 29' ' ' CYS . 40.0 tt0 -141.84 128.69 20.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 0.779 . . . . 63.01 110.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.3 p30 -73.19 100.6 3.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 73.54 109.266 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.515 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.33 120.87 0.68 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 73.51 110.923 -179.946 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -72.95 161.41 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 75.22 109.29 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.44 146.63 32.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 75.25 109.275 -179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.414 ' NE2' ' H ' ' B' ' 8' ' ' LYS . 5.1 mm-40 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 73.23 110.226 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 64.4 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.289 -0.263 . . . . 72.55 110.289 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.92 22.06 9.14 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.511 1.132 . . . . 71.11 110.972 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -95.31 124.21 39.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.412 0.713 . . . . 71.24 109.283 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 24.4 t -95.73 136.76 25.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 75.41 109.299 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 8.0 m-85 -126.96 149.18 49.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 74.53 111.027 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.437 ' CG ' HG23 ' A' ' 15' ' ' VAL . 78.3 tttt -134.39 157.48 46.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.44 109.248 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.2 t -100.07 129.84 46.16 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.084 . . . . 74.21 108.253 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 40.0 mm-40 -89.08 36.89 0.83 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.443 1.089 . . . . 73.11 110.279 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.43 HD12 ' CB ' ' A' ' 29' ' ' CYS . 44.3 mt -141.14 -78.69 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.569 1.168 . . . . 70.44 109.252 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -68.33 -47.22 68.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 73.1 108.28 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.93 37.71 2.3 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.541 1.15 . . . . 74.43 111.026 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.497 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.3 tt0 -93.49 141.92 27.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 75.04 110.255 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.44 ' N ' ' HG3' ' A' ' 14' ' ' GLN . 57.4 t -123.38 134.36 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 64.32 109.314 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.494 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 15.3 m -140.01 163.83 23.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.452 1.095 . . . . 71.12 109.284 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.576 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -115.06 150.91 35.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.154 . . . . 75.31 109.294 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.528 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 40.9 t -96.97 85.7 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 73.33 109.266 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 tm? -66.71 -42.07 86.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 74.42 109.315 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -138.01 108.25 6.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 74.12 110.358 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.9 pt-20 -55.47 152.44 8.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 65.03 110.348 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.55 -168.0 11.6 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 74.12 110.997 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.53 -47.15 2.6 Favored Glycine 0 CA--C 1.531 1.046 0 N-CA-C 110.983 -0.847 . . . . 72.14 110.983 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -67.87 173.14 31.58 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.956 -0.857 . . . . 70.32 110.956 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.4 HG23 ' N ' ' A' ' 26' ' ' LEU . 2.2 m -108.36 148.79 29.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 75.12 110.38 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.427 HD22 ' NE2' ' B' ' 14' ' ' GLN . 10.8 mt -82.17 114.59 20.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 75.45 109.29 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.431 HG12 ' N ' ' A' ' 28' ' ' CYS . 28.0 t -107.5 143.01 18.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 71.45 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.431 ' N ' HG12 ' A' ' 27' ' ' VAL . 14.8 t -150.12 131.26 14.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.12 108.326 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.43 ' CB ' HD12 ' A' ' 11' ' ' LEU . 61.9 m 57.02 54.14 7.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 65.01 108.321 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.12 24.32 2.1 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 53.23 110.983 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -125.89 176.91 6.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 0.76 . . . . 73.1 110.329 179.901 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -106.15 106.91 17.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 71.44 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.421 ' CE ' HD12 ' A' ' 26' ' ' LEU . 12.3 mtp -42.88 145.82 0.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.125 . . . . 74.1 110.965 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.4 t -100.27 163.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 74.23 109.31 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.64 134.82 53.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 72.24 109.274 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.434 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 32.5 mm-40 . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.472 1.107 . . . . 64.54 110.328 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.958 -0.857 . . . . 61.31 110.958 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -97.17 149.93 21.45 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 0.777 . . . . 65.51 109.317 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.1 t -115.41 139.29 42.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.13 109.347 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.628 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.6 m-85 -125.27 141.27 52.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 75.14 110.994 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.479 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 27.4 tttt -135.65 152.51 51.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 70.25 109.33 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 18.9 t -98.87 167.43 10.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.152 . . . . 74.41 108.266 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.504 ' CG ' HG22 ' B' ' 34' ' ' VAL . 0.4 OUTLIER -110.7 -7.49 14.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 73.02 110.35 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.481 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -107.71 -76.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 63.53 109.33 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.1 p -61.33 -30.07 70.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 74.12 108.36 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 74.01 28.87 63.7 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.536 1.148 . . . . 72.12 110.986 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.427 ' NE2' HD22 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -84.94 141.02 30.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 0.803 . . . . 73.33 110.309 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.425 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 45.1 t -126.16 131.08 72.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.591 1.182 . . . . 73.15 109.303 -179.934 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.576 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 28.8 m -138.42 163.37 28.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 73.12 109.263 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.494 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.4 tttm -111.61 158.26 19.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 75.15 109.32 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.421 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 56.0 t -103.36 85.67 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 65.3 109.345 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.2 tm? -66.84 -40.96 88.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 72.03 109.223 -179.905 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 10.6 mt-10 -137.92 113.11 9.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 75.12 110.343 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 43.2 mt-10 -41.7 154.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 74.44 110.285 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.497 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.69 -149.41 7.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.511 1.132 . . . . 71.21 110.98 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -136.81 -50.21 0.07 OUTLIER Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.027 -0.829 . . . . 60.42 111.027 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.38 -150.54 2.06 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.066 -0.814 . . . . 74.12 111.066 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.421 HG23 ' N ' ' B' ' 26' ' ' LEU . 2.5 m -121.45 150.24 41.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 0.798 . . . . 72.14 110.403 -179.942 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.421 ' N ' HG23 ' B' ' 25' ' ' THR . 11.9 mt -88.7 91.77 8.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 75.43 109.326 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.458 HG12 ' N ' ' B' ' 28' ' ' CYS . 2.5 t -79.09 152.8 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.427 1.08 . . . . 72.34 109.334 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.508 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 18.0 p -164.31 137.95 5.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 75.23 108.32 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' CD1' ' B' ' 11' ' ' LEU . 28.7 p 46.0 68.11 0.64 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 1.166 . . . . 62.14 108.319 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.416 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.1 36.58 0.14 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.455 1.097 . . . . 74.43 111.0 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.411 ' O ' HG12 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -145.64 -165.64 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.419 0.717 . . . . 73.21 110.327 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 41.2 p-10 -128.35 107.15 9.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 73.42 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.576 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.9 OUTLIER -41.57 157.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.427 1.079 . . . . 72.14 110.99 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.504 HG22 ' CG ' ' B' ' 10' ' ' GLU . 3.4 t -104.77 164.11 3.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 73.23 109.238 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.628 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -114.14 144.75 42.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 74.54 109.27 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.479 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 11.7 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.16 . . . . 73.52 110.258 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 68.9 tt0 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.255 -0.276 . . . . 74.1 110.255 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.6 14.95 24.15 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.545 1.153 . . . . 74.54 111.017 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.31 151.08 24.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 0.732 . . . . 73.54 109.273 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.7 t -115.98 146.38 20.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.41 1.069 . . . . 72.12 109.337 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.0 m-85 -131.39 132.11 44.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 70.55 110.986 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.422 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 3.9 tttt -108.3 160.57 15.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 72.21 109.332 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.434 ' O ' ' OE1' ' A' ' 31' ' ' GLU . 41.4 t -80.98 -27.27 36.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 74.03 108.334 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.487 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 13.1 mm-40 66.92 7.24 5.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 74.21 110.298 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.457 ' HA ' HD22 ' A' ' 11' ' ' LEU . 35.1 mt -128.4 -87.76 0.55 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 72.23 109.225 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.6 p -55.26 -35.02 64.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 72.54 108.29 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.93 35.93 3.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.502 1.126 . . . . 72.02 110.995 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.468 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.6 tt0 -93.99 136.25 34.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 0.775 . . . . 74.5 110.256 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 21.9 t -121.19 133.25 68.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 72.44 109.293 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.469 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 17.4 m -141.02 163.18 21.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 74.23 109.321 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.497 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.2 ttmm -116.55 162.0 18.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 71.2 109.262 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.452 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 7.6 t -105.35 88.0 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.504 1.128 . . . . 72.41 109.339 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.438 HD21 ' CG1' ' B' ' 15' ' ' VAL . 3.4 tp -67.22 -42.19 84.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 73.53 109.289 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.406 ' OE2' ' N ' ' A' ' 21' ' ' GLU . 5.9 tp10 -141.19 129.01 21.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 61.11 110.319 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.406 ' N ' ' OE2' ' A' ' 20' ' ' GLU . 4.8 mt-10 -67.03 160.71 25.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 72.53 110.345 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.01 -177.28 23.04 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.491 1.119 . . . . 52.23 111.055 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.0 43.12 1.74 Allowed Glycine 0 CA--C 1.531 1.067 0 N-CA-C 110.967 -0.853 . . . . 72.54 110.967 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -153.45 170.71 32.29 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.975 -0.85 . . . . 71.53 110.975 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -111.2 141.78 44.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 0.796 . . . . 72.32 110.418 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.406 ' O ' ' HB2' ' A' ' 33' ' ' MET . 2.7 mt -78.64 124.17 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 74.54 109.275 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.2 t -115.84 147.45 19.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 71.44 109.298 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.3 t -154.49 130.18 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 75.33 108.381 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 66.5 m 57.89 42.25 23.39 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 75.2 108.343 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.25 30.03 60.71 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.503 1.127 . . . . 72.11 110.944 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.508 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.4 tt0 -131.75 156.13 46.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 0.751 . . . . 71.21 110.314 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.508 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 31.3 m-20 -85.32 99.23 11.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.423 1.077 . . . . 74.54 109.304 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.448 ' CE ' HG23 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -36.15 131.61 0.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 73.4 111.041 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.487 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.85 163.01 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 73.44 109.361 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.11 141.86 42.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 72.45 109.291 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.422 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 18.7 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 71.5 110.332 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 111.033 -0.827 . . . . 74.24 111.033 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -89.46 148.06 23.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 0.768 . . . . 75.44 109.356 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -117.38 139.46 44.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 74.15 109.221 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.583 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.9 m-85 -130.1 128.05 41.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 60.31 110.993 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.454 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 2.4 tttt -123.97 160.29 27.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.56 1.162 . . . . 73.1 109.314 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.433 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 27.3 t -102.43 168.59 9.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 73.01 108.286 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -107.69 -17.87 13.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.414 1.071 . . . . 73.52 110.291 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 3.2 mt -97.95 -76.2 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 74.43 109.297 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.5 p -62.75 -23.09 67.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 62.32 108.268 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 64.19 28.35 72.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.471 1.107 . . . . 54.44 110.982 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.454 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -82.03 138.2 34.91 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 0.754 . . . . 74.13 110.245 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.438 ' CG1' HD21 ' A' ' 19' ' ' LEU . 25.9 t -117.32 134.9 59.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 74.51 109.291 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.497 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 14.4 m -141.33 162.72 21.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.596 1.185 . . . . 74.24 109.331 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.469 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.1 ttpt -110.06 160.67 16.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.473 1.108 . . . . 72.35 109.298 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 35.6 t -108.45 85.82 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 74.24 109.312 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.9 -40.07 83.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 74.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -141.98 114.8 8.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 75.44 110.238 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 3.8 pt-20 -43.0 156.22 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 75.5 110.3 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.468 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.25 -165.03 12.22 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.491 1.119 . . . . 70.45 110.924 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.88 -46.45 0.51 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.009 -0.836 . . . . 74.04 111.009 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.13 -143.72 1.73 Allowed Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 52.51 110.988 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.443 HG21 ' N ' ' B' ' 26' ' ' LEU . 5.0 m -129.98 147.21 51.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.414 0.714 . . . . 64.52 110.455 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.443 ' N ' HG21 ' B' ' 25' ' ' THR . 37.2 mt -80.61 88.64 5.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 74.45 109.329 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.464 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 4.5 t -80.88 162.21 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 73.34 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.464 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 17.5 p 179.8 131.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 73.13 108.338 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.464 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 19.6 p 47.76 62.83 2.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.152 . . . . 75.22 108.271 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.89 36.97 0.54 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.47 1.106 . . . . 72.43 110.99 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' B' ' 28' ' ' CYS . 10.4 tt0 -148.87 149.65 31.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 0.762 . . . . 75.52 110.296 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' B' ' 33' ' ' MET . 35.9 m-20 -89.73 98.82 11.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 62.15 109.267 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.488 ' CE ' HG23 ' B' ' 16' ' ' VAL . 6.4 ttm -34.9 131.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 51.33 110.968 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -81.04 161.13 3.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 72.12 109.306 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.583 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.95 151.01 26.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 71.23 109.261 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.45 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 5.4 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 75.32 110.316 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.2 tt0 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.327 -0.249 . . . . 74.21 110.327 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.33 -3.79 47.45 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.53 1.144 . . . . 63.35 110.968 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.444 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 3.8 m-20 -91.09 147.07 23.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 0.756 . . . . 74.21 109.26 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.461 ' CG1' HG12 ' A' ' 15' ' ' VAL . 8.9 t -108.34 141.06 24.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 65.53 109.325 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.575 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.0 m-85 -126.35 133.27 51.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 74.5 110.996 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.432 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 4.8 tttt -106.0 160.89 14.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 64.45 109.307 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.2 t -81.27 -25.98 36.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 74.13 108.317 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.468 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 8.7 mm-40 66.09 8.73 5.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 73.32 110.242 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.402 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 94.8 mt -129.22 -86.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 73.13 109.302 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.4 p -57.05 -38.34 73.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.148 . . . . 43.23 108.319 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.28 34.35 3.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.566 1.166 . . . . 74.32 111.046 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -93.68 135.46 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 0.794 . . . . 71.24 110.291 -179.915 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.461 HG12 ' CG1' ' A' ' 6' ' ' VAL . 90.5 t -121.5 130.96 74.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 75.33 109.317 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.47 ' CG2' ' HE3' ' A' ' 33' ' ' MET . 15.4 m -137.71 164.49 28.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 75.12 109.269 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.515 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 6.0 tttt -116.77 159.63 22.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 74.45 109.342 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.464 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 59.8 t -103.12 86.7 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 54.53 109.334 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.89 -43.08 84.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 64.45 109.24 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -139.35 117.5 11.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 73.44 110.253 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 33.7 mt-10 -56.3 157.54 4.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 64.31 110.297 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.33 -160.26 8.25 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.565 1.166 . . . . 70.41 111.019 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.44 -48.7 1.03 Allowed Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.003 -0.839 . . . . 74.24 111.003 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -68.82 174.91 31.83 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 110.95 -0.86 . . . . 75.41 110.95 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.455 HG22 ' N ' ' A' ' 26' ' ' LEU . 2.0 m -109.43 145.54 35.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.774 . . . . 74.24 110.419 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.455 ' N ' HG22 ' A' ' 25' ' ' THR . 6.5 mt -75.48 115.68 15.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 71.33 109.304 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 24.3 t -111.69 145.18 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 72.1 109.276 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.7 t -152.88 129.19 10.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 72.2 108.314 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.8 m 57.52 45.25 19.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 61.12 108.292 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.04 30.02 45.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.416 1.072 . . . . 73.23 110.989 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.404 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 17.9 tt0 -131.87 155.54 47.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 0.739 . . . . 65.4 110.25 -179.914 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.404 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 p30 -86.34 102.24 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 75.12 109.319 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.47 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 14.4 mtp -39.28 134.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 54.4 110.999 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.468 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 12.8 t -91.58 164.66 2.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 74.14 109.289 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.575 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.6 141.14 44.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 74.54 109.321 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.432 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 20.1 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 74.45 110.29 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.69 ' H ' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.997 -0.841 . . . . 53.44 110.997 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -86.28 155.56 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 0.747 . . . . 75.41 109.248 -179.927 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -125.33 139.02 52.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.126 . . . . 72.35 109.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.585 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.4 m-85 -129.68 126.31 38.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.518 1.136 . . . . 74.43 111.006 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.487 ' HG2' ' N ' ' B' ' 9' ' ' CYS . 7.0 tttm -121.71 161.68 22.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 74.33 109.255 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.487 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 22.6 t -103.4 169.48 8.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 74.53 108.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -109.58 -14.54 14.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 74.32 110.276 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.427 ' HG ' ' OE1' ' B' ' 31' ' ' GLU . 20.2 mt -103.82 -77.15 0.58 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.584 1.178 . . . . 73.31 109.262 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -62.68 -18.97 63.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 74.53 108.287 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 60.59 29.09 68.87 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 75.12 111.001 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.437 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -79.0 138.94 38.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 0.81 . . . . 74.1 110.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.446 HG22 ' CG ' ' B' ' 8' ' ' LYS . 38.5 t -118.41 134.74 61.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 74.24 109.343 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.515 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 16.1 m -141.94 162.3 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 73.12 109.324 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.69 ' NZ ' ' H ' ' B' ' 4' ' ' GLY . 0.0 OUTLIER -110.06 160.28 16.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 72.33 109.309 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.42 ' N ' ' HE3' ' B' ' 17' ' ' LYS . 59.0 t -110.87 86.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 73.04 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.56 -40.94 80.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 74.12 109.279 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -140.75 107.48 5.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 75.34 110.255 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 8.4 pt-20 -51.55 154.41 1.9 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 62.13 110.269 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.11 -137.05 5.08 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.531 1.144 . . . . 72.33 110.963 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.66 -45.02 0.1 OUTLIER Glycine 0 CA--C 1.529 0.921 0 N-CA-C 110.993 -0.843 . . . . 65.44 110.993 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.87 -145.26 0.64 Allowed Glycine 0 CA--C 1.53 0.974 0 N-CA-C 110.989 -0.844 . . . . 75.53 110.989 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.8 m -134.89 150.66 50.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.429 0.723 . . . . 72.44 110.42 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.74 91.79 8.88 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.085 . . . . 74.43 109.285 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.413 ' HA ' ' HA ' ' B' ' 32' ' ' ASP . 14.6 t -76.56 156.0 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 73.11 109.296 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.492 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 12.7 p -174.69 128.93 0.32 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 70.22 108.355 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.0 p 49.51 64.59 1.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.32 108.28 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.44 32.23 0.09 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 72.14 111.043 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.46 ' OE1' ' SG ' ' B' ' 9' ' ' CYS . 41.4 tt0 -148.04 133.27 18.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 0.793 . . . . 72.23 110.295 -179.91 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.439 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.4 OUTLIER -75.86 102.24 5.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.412 1.07 . . . . 75.54 109.28 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.439 ' C ' ' O ' ' B' ' 32' ' ' ASP . 5.3 ttm -33.51 127.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 75.21 110.948 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.7 t -79.68 161.17 4.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 75.11 109.362 179.917 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.585 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.5 151.49 26.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 71.51 109.347 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.449 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 5.6 mm-40 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 65.15 110.315 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 tt0 . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.335 -0.246 . . . . 74.31 110.335 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.43 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 89.76 20.28 44.41 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 74.54 111.006 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -105.24 148.08 27.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 0.769 . . . . 74.03 109.299 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.424 HG13 ' N ' ' A' ' 7' ' ' TYR . 3.4 t -115.06 139.71 39.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 75.22 109.285 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.541 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 11.5 m-85 -128.19 139.34 52.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 72.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.46 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 73.9 tttt -119.85 153.18 36.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.12 109.283 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -92.4 128.16 38.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.453 1.096 . . . . 34.24 108.292 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.439 ' CG ' HG21 ' A' ' 34' ' ' VAL . 12.9 mm-40 -85.71 35.09 0.6 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 64.3 110.308 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.0 mt -139.72 -73.94 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 74.1 109.287 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.581 ' CB ' ' HA2' ' B' ' 23' ' ' GLY . 13.3 p -74.71 -46.43 37.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.43 108.346 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.18 33.28 3.74 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.507 1.129 . . . . 41.21 110.967 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.492 ' HG2' ' O ' ' B' ' 20' ' ' GLU . 1.3 tt0 -86.09 140.5 30.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 0.783 . . . . 71.32 110.305 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 96.1 t -114.46 127.23 72.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 75.2 109.276 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.558 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 12.4 m -135.91 164.78 31.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 63.02 109.257 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.46 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -117.65 161.12 20.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 73.13 109.326 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 53.2 t -106.66 88.25 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 71.2 109.282 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.9 tp -68.94 -40.86 78.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 73.31 109.307 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.8 mt-10 -145.03 112.72 6.27 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 61.53 110.296 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.3 pt-20 -69.83 146.39 51.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 74.45 110.313 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.35 -170.92 12.75 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 74.42 110.972 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.8 52.11 2.94 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.049 -0.82 . . . . 65.13 111.049 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.23 151.66 18.88 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.97 -0.852 . . . . 74.02 110.97 -179.934 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -91.8 146.66 23.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 0.809 . . . . 75.12 110.381 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.434 ' CD2' ' NE2' ' B' ' 14' ' ' GLN . 9.6 mt -77.67 114.7 16.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 73.45 109.334 179.942 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 37.8 t -107.57 147.13 12.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 75.22 109.275 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 22.6 t -156.82 126.81 6.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 63.43 108.333 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 60.1 m 60.2 43.02 14.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 62.14 108.309 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.27 25.14 47.3 Favored Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.517 1.136 . . . . 73.45 111.061 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 38.0 tt0 -127.33 153.33 46.32 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.422 0.719 . . . . 73.52 110.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.402 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -87.26 102.55 14.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 74.2 109.273 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.413 ' HE1' ' CG2' ' A' ' 16' ' ' VAL . 2.6 mtm -42.04 131.61 3.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 71.33 110.938 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.439 HG21 ' CG ' ' A' ' 10' ' ' GLU . 5.7 t -88.31 163.87 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 74.13 109.313 179.922 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.541 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 1.5 tmtt? -107.76 129.0 55.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 72.51 109.256 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.46 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 21.8 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 71.54 110.307 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.009 -0.836 . . . . 63.23 111.009 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 69.0 m-20 -88.62 145.46 25.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 73.4 109.3 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 t -110.28 138.34 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 74.41 109.36 179.919 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.615 ' CE2' ' HB2' ' B' ' 35' ' ' LYS . 15.7 m-85 -125.71 134.66 51.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 74.42 111.03 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.47 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 8.8 tttp -132.82 152.32 51.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 75.13 109.295 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.416 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -95.18 172.06 8.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 72.42 108.316 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.3 mm-40 -120.0 8.82 11.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 70.23 110.33 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.405 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.4 tp -132.04 -69.04 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 71.13 109.317 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.405 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.8 p -66.6 -15.46 63.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 73.05 108.348 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.21 44.19 93.33 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.539 1.149 . . . . 60.03 110.973 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.47 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.3 tt0 -99.79 134.32 42.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 0.739 . . . . 73.52 110.314 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.465 ' CG2' ' HG3' ' B' ' 8' ' ' LYS . 47.0 t -120.89 132.72 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 74.1 109.283 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.46 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 26.7 m -139.21 162.78 27.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.511 1.132 . . . . 73.45 109.282 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.558 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.13 158.42 24.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 74.44 109.299 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.454 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 55.6 t -109.9 86.52 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 71.44 109.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.8 -43.66 95.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 70.33 109.303 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.492 ' O ' ' HG2' ' A' ' 14' ' ' GLN . 6.0 tp10 -138.39 104.25 5.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 75.23 110.329 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.404 ' O ' ' OE2' ' B' ' 20' ' ' GLU . 14.7 pt-20 -67.85 152.86 44.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 73.11 110.331 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.443 ' O ' ' SG ' ' A' ' 12' ' ' CYS . . . 141.32 95.41 0.25 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.108 . . . . 61.44 111.039 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . 0.581 ' HA2' ' CB ' ' A' ' 12' ' ' CYS . . . 173.1 -123.09 0.96 Allowed Glycine 0 CA--C 1.529 0.939 0 N-CA-C 111.085 -0.806 . . . . 64.2 111.085 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.39 -97.44 0.18 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.975 -0.85 . . . . 62.14 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.506 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 4.1 m -119.27 150.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.787 . . . . 72.43 110.379 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.471 ' N ' HG23 ' B' ' 25' ' ' THR . 30.2 mt -112.83 105.95 14.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.49 1.119 . . . . 74.12 109.304 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.412 HG12 ' N ' ' B' ' 28' ' ' CYS . 1.5 t -83.87 157.76 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.568 1.167 . . . . 74.43 109.327 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.2 p -164.18 136.6 4.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 74.43 108.292 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' B' ' 31' ' ' GLU . 18.3 p 47.75 66.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 64.11 108.368 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.84 29.47 0.05 OUTLIER Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.5 1.125 . . . . 72.43 111.047 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -136.65 -160.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 75.45 110.329 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.506 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.8 OUTLIER -131.08 113.87 14.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 64.34 109.371 179.925 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.403 ' HE2' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -52.08 157.6 1.28 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.137 . . . . 75.44 111.014 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.7 t -108.6 162.34 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 73.31 109.287 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.615 ' HB2' ' CE2' ' B' ' 7' ' ' TYR . 6.0 tptt -112.22 132.96 54.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 74.22 109.263 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.446 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 23.5 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 73.25 110.325 179.9 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 75.8 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.333 -0.247 . . . . 71.42 110.333 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.41 19.39 32.81 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 63.3 110.997 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -97.49 151.7 19.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 0.733 . . . . 71.4 109.353 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.463 HG12 ' N ' ' A' ' 7' ' ' TYR . 23.7 t -113.14 138.5 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 74.11 109.252 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.571 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.5 m-85 -128.6 136.88 51.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.544 1.152 . . . . 74.32 111.044 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.484 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 69.7 tttt -120.39 159.73 24.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 74.13 109.263 -179.923 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.424 ' N ' ' HG2' ' A' ' 8' ' ' LYS . 44.3 t -98.81 128.98 45.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 73.02 108.292 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.41 ' CG ' HG21 ' A' ' 34' ' ' VAL . 13.0 mm-40 -87.88 34.98 0.72 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 75.44 110.226 -179.913 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.2 mt -138.15 -77.63 0.37 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 73.44 109.33 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.2 p -70.19 -47.73 60.26 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 74.11 108.264 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.7 38.54 2.03 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.582 1.177 . . . . 72.43 110.953 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.409 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 7.3 tt0 -96.46 139.18 32.96 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.549 0.793 . . . . 72.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.457 ' CG1' ' HB3' ' B' ' 19' ' ' LEU . 91.5 t -117.83 136.07 56.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.587 1.179 . . . . 74.23 109.277 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.495 ' CG2' ' HE3' ' A' ' 33' ' ' MET . 15.5 m -142.5 163.15 18.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 61.31 109.329 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.442 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 2.2 tttt -112.64 164.27 13.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.508 1.13 . . . . 62.32 109.295 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 78.4 t -112.53 87.84 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.463 1.102 . . . . 72.2 109.312 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.8 -40.85 79.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 71.44 109.237 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.406 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.8 tp10 -141.59 126.88 18.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 74.2 110.246 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 63.3 mt-10 -65.95 157.97 29.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 72.32 110.297 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -144.04 165.42 27.34 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.518 1.136 . . . . 65.24 111.024 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.78 44.19 3.33 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.079 -0.808 . . . . 61.24 111.079 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -151.94 170.77 31.34 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.992 -0.843 . . . . 73.33 110.992 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.9 m -110.09 138.6 46.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.779 . . . . 75.44 110.498 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 21.6 mt -74.56 109.38 7.99 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.496 1.122 . . . . 74.32 109.355 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 41.2 t -106.11 144.78 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.423 1.077 . . . . 74.41 109.327 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.2 t -156.4 125.98 6.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 72.45 108.267 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 40.9 m 58.16 48.73 12.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 74.04 108.237 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.3 25.84 8.75 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.52 1.138 . . . . 64.23 111.026 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.443 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 32.5 tt0 -127.32 154.79 44.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 0.767 . . . . 73.3 110.293 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.443 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 6.4 p30 -86.69 101.22 13.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 72.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.495 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 9.3 mtp -38.75 134.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 74.42 111.045 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.41 HG21 ' CG ' ' A' ' 10' ' ' GLU . 6.6 t -89.95 163.5 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 74.53 109.265 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.571 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.94 136.05 49.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 74.55 109.321 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.484 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 9.1 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 75.14 110.266 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.969 0 N-CA-C 111.045 -0.822 . . . . 74.43 111.045 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 45.5 m-20 -83.92 149.13 26.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 74.43 109.343 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.4 t -119.15 137.85 51.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 74.5 109.27 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 8.6 m-85 -132.2 126.34 33.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 74.44 111.013 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.583 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -125.49 170.64 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 75.24 109.308 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.529 ' N ' ' HD3' ' B' ' 8' ' ' LYS . 4.7 t -109.92 154.92 22.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 70.32 108.306 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 68.1 mm-40 -104.36 11.85 34.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 75.12 110.235 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.452 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.5 tp -132.67 -70.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.4 1.062 . . . . 71.23 109.309 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.452 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 16.8 p -66.53 -12.55 58.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 74.52 108.263 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.74 45.74 77.9 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.474 1.109 . . . . 74.24 110.971 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.583 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -97.57 143.01 28.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 74.52 110.212 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.435 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 49.1 t -121.8 134.16 65.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.494 1.121 . . . . 74.24 109.253 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.482 HG23 ' CE ' ' B' ' 33' ' ' MET . 18.7 m -143.87 163.01 15.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 74.45 109.318 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.451 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.3 OUTLIER -117.12 167.54 11.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 61.24 109.295 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 64.8 t -110.3 87.59 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 75.41 109.304 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.457 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -65.62 -41.35 92.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 74.4 109.309 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 65.8 mt-10 -142.94 122.1 12.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 74.33 110.283 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.9 pt-20 -62.52 156.02 24.13 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 74.31 110.238 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.98 -145.65 4.63 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 74.24 111.049 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -147.48 49.54 0.61 Allowed Glycine 0 CA--C 1.531 1.047 0 N-CA-C 111.02 -0.832 . . . . 74.41 111.02 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.6 -167.62 13.85 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.022 -0.831 . . . . 70.15 111.022 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -113.49 147.92 36.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 72.35 110.384 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 96.6 mt -98.06 89.18 4.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.53 109.378 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.408 HG12 ' N ' ' B' ' 28' ' ' CYS . 17.7 t -81.37 156.78 4.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 75.41 109.268 -179.915 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.438 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 8.1 p -174.28 127.21 0.35 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.45 1.094 . . . . 62.31 108.352 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.523 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.3 p 48.4 66.55 1.04 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 61.12 108.337 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.42 32.55 0.05 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.472 1.108 . . . . 74.41 110.968 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' B' ' 29' ' ' CYS . 28.1 tt0 -143.19 131.86 22.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 0.718 . . . . 71.15 110.332 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -77.27 99.47 5.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 72.4 109.329 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.482 ' CE ' HG23 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -39.04 124.19 1.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 75.31 111.017 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -77.79 160.27 4.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 75.33 109.25 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.43 147.31 38.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 74.01 109.308 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.517 ' NE2' ' HG3' ' B' ' 8' ' ' LYS . 5.4 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 75.33 110.325 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.308 -0.256 . . . . 63.54 110.308 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.62 23.04 48.4 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.51 1.131 . . . . 74.14 110.955 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.0 m-20 -96.98 148.28 23.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 65.24 109.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.1 t -113.45 136.23 50.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 74.34 109.339 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.554 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.8 m-85 -125.59 148.09 49.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 75.22 111.03 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.474 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 77.9 tttt -133.74 147.48 51.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 73.24 109.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 7.5 t -79.46 156.32 27.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 73.14 108.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -104.17 25.23 10.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 72.23 110.343 179.917 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.5 HD22 ' CB ' ' A' ' 29' ' ' CYS . 4.7 tp -149.32 -72.16 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 73.03 109.315 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.448 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.3 p -69.42 -10.76 59.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 71.33 108.253 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.08 43.15 73.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.447 1.092 . . . . 61.05 111.001 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.508 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 0.3 OUTLIER -92.42 128.01 38.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 75.04 110.225 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.452 ' CG2' ' HB2' ' B' ' 20' ' ' GLU . 15.6 t -103.02 137.82 29.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 71.05 109.332 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.508 ' CG1' ' OE1' ' A' ' 14' ' ' GLN . 5.3 m -144.29 163.79 14.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 75.35 109.326 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.479 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 3.7 tttt -116.69 156.99 26.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 74.44 109.281 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.408 ' HA ' HG13 ' B' ' 16' ' ' VAL . 63.1 t -108.91 89.01 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 74.34 109.284 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.27 -41.21 63.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 73.15 109.292 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.401 ' O ' ' HG3' ' B' ' 14' ' ' GLN . 21.3 mt-10 -138.84 127.91 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 64.23 110.327 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 48.4 mt-10 -76.06 157.66 32.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.562 1.164 . . . . 74.51 110.273 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.99 178.28 20.82 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.495 1.122 . . . . 51.1 110.913 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.97 43.86 3.29 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.072 -0.811 . . . . 65.44 111.072 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.37 153.9 24.45 Favored Glycine 0 CA--C 1.53 1.001 0 N-CA-C 111.0 -0.84 . . . . 74.41 111.0 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.1 t -89.21 154.53 20.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 0.743 . . . . 74.44 110.402 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.406 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 34.5 mt -78.36 111.01 13.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 73.25 109.292 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.482 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 40.0 t -105.25 146.67 12.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 70.12 109.302 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.468 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 15.2 t -157.38 127.15 6.14 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.575 1.172 . . . . 74.31 108.263 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.5 ' CB ' HD22 ' A' ' 11' ' ' LEU . 32.6 m 57.33 54.56 6.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 73.15 108.27 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.57 23.43 1.36 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.524 1.14 . . . . 74.23 110.989 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 39.1 tt0 -124.61 163.65 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 75.32 110.265 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.495 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 6.3 p-10 -95.52 99.82 11.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 61.32 109.313 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.468 ' SD ' ' HB2' ' A' ' 28' ' ' CYS . 1.0 OUTLIER -37.43 140.82 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 72.23 111.005 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -94.66 162.91 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 64.33 109.321 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.554 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.3 133.12 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 75.44 109.261 -179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.443 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 75.35 110.331 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 N-CA-C 111.01 -0.836 . . . . 62.24 111.01 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -90.15 155.17 19.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 74.44 109.263 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -123.94 136.08 61.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 72.01 109.256 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.549 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 9.8 m-85 -127.18 127.98 45.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 74.13 110.964 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.558 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 14.4 tttt -121.86 163.1 19.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 74.25 109.314 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.426 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 5.3 t -100.05 173.6 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 74.54 108.309 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 74.5 mm-40 -120.99 7.68 10.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 63.54 110.294 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.0 OUTLIER -134.17 -66.15 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 73.25 109.282 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 13.4 p -70.08 -9.93 57.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.436 1.085 . . . . 43.22 108.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 50.35 47.88 42.29 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.484 1.115 . . . . 72.11 110.922 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.558 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -98.49 141.0 31.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.568 0.805 . . . . 65.1 110.3 179.924 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.437 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 52.0 t -121.89 132.19 71.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 71.2 109.35 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.479 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 27.2 m -141.88 163.85 19.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.472 1.108 . . . . 75.32 109.275 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.485 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.2 ttmt -119.03 161.39 20.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 72.41 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.456 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 73.0 t -106.35 87.68 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 72.32 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.07 -43.13 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 75.35 109.277 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.452 ' HB2' ' CG2' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -140.3 115.84 10.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 1.115 . . . . 74.34 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -65.47 159.29 24.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 74.31 110.347 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -159.5 -167.13 19.72 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.512 1.132 . . . . 65.32 110.999 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -109.04 52.37 0.65 Allowed Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.041 -0.823 . . . . 73.23 111.041 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -134.5 -165.99 11.06 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 110.956 -0.858 . . . . 75.24 110.956 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.403 HG23 ' N ' ' B' ' 26' ' ' LEU . 24.0 m -128.58 149.44 50.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 62.51 110.418 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.474 HD13 ' CD2' ' B' ' 7' ' ' TYR . 66.1 mt -94.09 80.31 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 74.51 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.482 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 38.4 t -81.7 153.87 4.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 63.15 109.301 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.452 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 10.4 p -172.37 126.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 75.54 108.32 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.523 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.6 p 48.71 66.23 1.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 60.4 108.343 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.08 31.5 0.06 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.566 1.166 . . . . 74.42 111.006 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' B' ' 29' ' ' CYS . 21.7 tt0 -139.02 142.17 38.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 0.819 . . . . 73.44 110.27 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' B' ' 33' ' ' MET . 69.7 m-20 -84.22 95.88 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.21 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.469 ' CE ' HG23 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.56 122.03 0.76 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.136 . . . . 74.04 110.97 -179.936 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -73.64 162.53 4.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 75.34 109.273 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.43 139.9 45.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 75.23 109.291 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.455 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 17.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 74.12 110.299 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.407 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 17.7 tt0 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.276 -0.268 . . . . 75.34 110.276 . . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.407 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 87.66 9.43 71.87 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.468 1.105 . . . . 40.04 111.036 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -105.1 153.62 21.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 74.43 109.272 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 41.0 t -114.56 140.12 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 71.31 109.349 179.981 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 4.9 m-85 -127.29 132.41 50.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 72.22 111.04 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.475 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 3.2 tttt -108.5 160.16 16.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 74.24 109.264 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.412 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.8 t -81.54 -23.97 36.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 72.41 108.244 -179.922 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.472 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 59.8 mm-40 62.01 11.76 4.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 71.33 110.332 -179.975 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.412 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 14.1 mt -130.65 -85.28 0.52 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.133 . . . . 75.3 109.291 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.6 p -57.57 -37.19 72.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.528 1.143 . . . . 71.24 108.33 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.29 33.38 3.68 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 65.13 110.966 179.928 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -95.44 135.97 36.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 0.801 . . . . 74.4 110.305 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.475 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 87.5 t -121.53 133.4 68.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 74.23 109.278 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.499 ' CB ' ' O ' ' B' ' 17' ' ' LYS . 11.7 m -137.59 162.9 31.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 73.14 109.294 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.459 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -111.12 168.92 9.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 73.34 109.294 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.415 ' HA ' HG13 ' B' ' 16' ' ' VAL . 79.0 t -109.23 92.25 2.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 72.12 109.362 179.921 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -41.48 72.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 75.15 109.322 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -145.53 121.17 10.46 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 75.42 110.293 -179.929 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -47.38 156.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 75.43 110.296 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.37 -173.11 13.15 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.574 1.172 . . . . 73.42 110.993 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.04 -37.63 2.88 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.01 -0.836 . . . . 73.3 111.01 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -85.98 -169.8 46.33 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.982 -0.847 . . . . 62.13 110.982 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -117.36 142.8 46.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 0.746 . . . . 70.05 110.35 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 12.3 mt -68.79 122.99 19.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 74.24 109.253 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.436 ' CG1' ' HB ' ' B' ' 27' ' ' VAL . 3.5 t -115.33 149.52 17.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 74.12 109.334 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 19.5 t -165.4 128.57 2.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 73.21 108.269 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.0 m 61.12 42.77 11.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 64.42 108.371 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.87 25.64 38.04 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.498 1.123 . . . . 43.24 111.003 -179.912 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -128.33 153.25 47.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 0.741 . . . . 72.33 110.303 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.21 99.9 11.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 73.22 109.327 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.466 ' HE1' ' CG2' ' A' ' 16' ' ' VAL . 6.3 mtp -38.7 131.56 1.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 71.34 110.97 -179.906 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.472 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.43 160.77 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.153 . . . . 71.33 109.303 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -104.46 145.6 30.05 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 74.23 109.342 179.928 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.407 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 16.8 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 75.45 110.277 -179.955 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.419 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.04 0 N-CA-C 111.042 -0.823 . . . . 72.4 111.042 . . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -85.12 155.31 21.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 0.772 . . . . 64.21 109.316 179.951 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 11.7 t -125.13 138.82 53.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 75.43 109.312 179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.611 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.0 m-85 -130.64 131.5 44.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.085 . . . . 65.22 111.005 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.487 ' CG ' HG23 ' B' ' 15' ' ' VAL . 10.0 ttpt -130.3 157.45 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.436 1.085 . . . . 74.41 109.336 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 14.4 t -101.19 169.18 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 72.13 108.284 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -112.24 -6.19 14.11 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 62.33 110.274 -179.964 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.479 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -110.23 -72.07 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 75.45 109.29 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.5 p -65.3 -20.41 66.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 72.11 108.251 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.81 31.54 78.59 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.559 1.162 . . . . 62.15 110.926 179.937 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.468 ' OE1' ' CG1' ' B' ' 16' ' ' VAL . 2.2 tt0 -87.48 136.6 32.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.547 0.792 . . . . 74.35 110.339 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.487 HG23 ' CG ' ' B' ' 8' ' ' LYS . 21.6 t -118.36 139.38 45.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 73.14 109.294 -179.954 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.524 ' CG2' ' HE3' ' B' ' 33' ' ' MET . 15.9 m -147.05 161.68 8.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 63.44 109.293 179.979 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -110.86 162.87 14.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 64.52 109.316 179.983 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 73.5 t -106.84 85.68 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 72.15 109.265 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.04 -40.85 87.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 72.51 109.266 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 37.4 mt-10 -144.98 122.19 11.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.449 1.093 . . . . 72.54 110.31 -179.92 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -66.44 157.72 31.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 75.14 110.312 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.27 -133.92 3.43 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.435 1.084 . . . . 73.05 111.014 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -157.96 44.76 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.021 -0.832 . . . . 71.43 111.021 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.03 -151.65 5.52 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.048 -0.821 . . . . 74.4 111.048 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.5 ' CG2' ' OD2' ' B' ' 32' ' ' ASP . 3.0 m -126.65 151.38 48.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.568 0.804 . . . . 72.23 110.468 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.402 ' N ' HG21 ' B' ' 25' ' ' THR . 60.4 mt -102.67 89.78 3.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 73.31 109.301 -179.96 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.437 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.3 t -82.18 159.81 3.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 72.11 109.345 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.454 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 23.9 p -172.53 137.94 0.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 63.25 108.239 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.479 ' SG ' ' CD1' ' B' ' 11' ' ' LEU . 29.6 p 45.84 65.28 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 53.33 108.302 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.21 38.39 0.36 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 74.0 111.06 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -145.57 -164.92 2.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 0.768 . . . . 65.44 110.227 -179.949 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.5 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 0.2 OUTLIER -127.38 106.13 8.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 74.42 109.281 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.524 ' HE3' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.2 148.44 0.29 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 73.22 111.011 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -97.56 162.45 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 74.24 109.292 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.611 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.65 149.67 29.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 75.41 109.325 179.964 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.439 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 5.9 mm-40 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.607 1.192 . . . . 73.53 110.375 179.906 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.348 -0.241 . . . . 71.02 110.348 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.58 8.09 38.26 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.455 1.097 . . . . 74.32 110.93 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -104.53 147.24 27.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 0.791 . . . . 75.13 109.313 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.7 t -109.99 146.92 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.153 . . . . 72.43 109.289 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.55 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -133.75 130.86 38.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 73.02 110.997 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.44 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 63.3 tttt -107.33 161.05 15.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 72.11 109.307 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.404 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 41.7 t -81.25 -25.74 36.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 75.33 108.282 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.469 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 14.1 mm-40 64.59 9.52 5.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 71.14 110.268 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.404 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 33.2 mt -129.75 -87.25 0.52 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.521 1.138 . . . . 70.32 109.294 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.7 p -56.88 -33.91 67.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.147 . . . . 72.31 108.296 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.412 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 102.13 36.33 3.67 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.499 1.125 . . . . 65.51 110.993 179.968 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.44 ' HB2' ' HA3' ' B' ' 22' ' ' GLY . 7.9 tt0 -93.09 132.59 37.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.401 0.706 . . . . 73.41 110.359 179.935 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.4 ' HB ' ' HB3' ' B' ' 20' ' ' GLU . 17.9 t -120.94 127.03 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 73.31 109.28 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.52 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 21.5 m -137.38 164.28 29.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 75.32 109.331 179.956 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.492 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.9 OUTLIER -116.62 159.94 21.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 71.53 109.34 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.436 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 42.9 t -106.2 86.17 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 73.25 109.325 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.01 -41.26 99.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 73.42 109.286 -179.932 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.3 116.31 8.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 75.44 110.288 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -65.16 150.66 47.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 72.33 110.314 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.95 -166.34 10.67 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.431 1.082 . . . . 53.45 111.059 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.44 40.87 2.3 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 110.937 -0.865 . . . . 71.34 110.937 -179.938 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.54 142.75 10.25 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 110.978 -0.849 . . . . 72.22 110.978 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.4 t -87.52 139.53 30.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 0.769 . . . . 74.0 110.358 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.425 ' CB ' ' HE1' ' A' ' 33' ' ' MET . 5.7 mt -80.41 123.98 28.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 64.3 109.329 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -118.03 154.26 20.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 75.03 109.335 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.2 t -160.06 131.08 5.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 74.42 108.318 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 75.2 m 59.99 41.11 17.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 63.41 108.3 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.54 26.6 57.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.548 1.155 . . . . 73.41 111.06 -179.912 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.482 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 26.8 tt0 -128.74 161.46 29.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 0.761 . . . . 73.54 110.283 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.482 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 3.0 p-10 -89.65 104.71 17.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 73.11 109.307 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.482 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -42.88 135.33 3.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 74.42 110.979 179.954 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.469 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.6 t -91.59 164.22 2.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 74.45 109.231 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.55 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.82 141.65 39.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 73.32 109.218 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.44 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.8 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 74.41 110.343 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 110.954 -0.858 . . . . 71.41 110.954 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -79.4 156.46 27.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 0.751 . . . . 75.1 109.245 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -126.96 147.52 31.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 75.44 109.299 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.548 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -135.46 128.22 31.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 63.02 111.058 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.455 ' HG2' ' CG2' ' B' ' 15' ' ' VAL . 0.6 OUTLIER -123.95 148.51 46.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.454 1.096 . . . . 75.45 109.31 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.411 ' O ' ' HD2' ' B' ' 8' ' ' LYS . 12.6 t -92.5 170.09 10.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 74.21 108.265 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 -113.65 -3.56 13.57 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.495 1.122 . . . . 71.3 110.372 179.924 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.481 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -118.06 -73.94 0.62 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 74.32 109.326 179.935 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 30.4 p -64.41 -14.75 58.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 64.14 108.296 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.66 38.95 59.86 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.581 1.176 . . . . 72.32 111.015 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.421 ' NE2' HD23 ' A' ' 26' ' ' LEU . 3.4 tt0 -86.9 141.54 28.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 0.788 . . . . 75.55 110.32 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.455 ' CG2' ' HG2' ' B' ' 8' ' ' LYS . 23.3 t -116.04 131.95 66.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 74.41 109.315 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.492 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 18.6 m -143.36 164.61 15.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 75.34 109.277 179.944 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.606 ' HG2' ' N ' ' B' ' 18' ' ' VAL . 7.9 tttp -124.52 156.01 38.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 75.33 109.241 -179.944 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.606 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 64.6 t -100.38 83.77 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.582 1.176 . . . . 70.44 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tt -59.03 -45.79 89.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 74.21 109.19 -179.915 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.412 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -138.15 126.5 23.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 72.0 110.309 -179.984 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.401 ' O ' ' O ' ' B' ' 20' ' ' GLU . 4.2 mt-10 -42.43 165.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 74.12 110.252 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.44 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -159.99 137.41 5.05 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.484 1.115 . . . . 53.12 111.024 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.58 46.81 3.52 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.97 -0.852 . . . . 72.34 110.97 -179.957 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -141.12 -153.28 5.92 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.017 -0.833 . . . . 74.34 111.017 179.965 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.449 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 8.8 m -128.67 153.15 47.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 0.788 . . . . 75.12 110.381 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.426 ' N ' HG21 ' B' ' 25' ' ' THR . 66.4 mt -105.23 83.25 1.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 75.22 109.341 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 2.3 t -79.48 156.77 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 61.02 109.321 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.457 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.1 p -168.97 135.85 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 64.34 108.345 -179.925 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' CD1' ' B' ' 11' ' ' LEU . 19.8 p 47.49 64.06 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 62.12 108.28 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 39.78 36.03 0.7 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.456 1.097 . . . . 65.12 111.028 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.11 -164.79 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 0.804 . . . . 71.32 110.283 -179.98 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.7 OUTLIER -129.68 103.7 7.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 75.22 109.271 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.424 ' SD ' ' SG ' ' B' ' 28' ' ' CYS . 0.0 OUTLIER -43.43 142.06 1.22 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 74.35 110.959 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -89.54 162.27 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 73.3 109.299 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.548 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -106.6 125.64 51.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.093 . . . . 75.23 109.315 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.436 ' CD ' ' HB2' ' B' ' 8' ' ' LYS . 23.6 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.549 1.156 . . . . 72.25 110.304 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 61.3 tt0 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.322 -0.251 . . . . 74.34 110.322 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.95 -0.52 60.65 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.459 1.099 . . . . 74.43 111.057 -179.94 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -97.29 152.3 19.02 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 72.51 109.311 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.6 t -117.61 146.68 21.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 74.23 109.308 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.568 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 6.3 m-85 -127.56 140.23 52.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.416 1.072 . . . . 73.31 110.999 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 66.2 tttt -120.11 129.45 54.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 73.23 109.38 179.933 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.438 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 54.1 t -50.94 -32.31 20.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 72.31 108.295 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.438 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.1 mm-40 69.45 6.02 5.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 75.42 110.298 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.421 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 28.6 mt -123.37 -82.42 0.65 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.602 1.189 . . . . 63.31 109.252 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.0 p -58.94 -43.9 91.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 71.33 108.301 -179.959 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.86 27.49 3.22 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.564 1.165 . . . . 71.51 110.978 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.485 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.7 tt0 -90.8 136.57 32.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 0.79 . . . . 75.15 110.293 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.411 ' HB ' ' HB3' ' B' ' 20' ' ' GLU . 87.0 t -123.82 132.86 70.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 72.53 109.342 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.5 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 16.3 m -137.46 163.44 31.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 74.43 109.321 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.56 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -115.47 152.21 33.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 74.41 109.341 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.552 ' HA ' HG13 ' B' ' 16' ' ' VAL . 54.9 t -96.15 88.38 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 72.41 109.286 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.406 ' CD2' HG13 ' B' ' 15' ' ' VAL . 5.8 tp -68.65 -42.17 78.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 75.23 109.336 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -149.98 107.23 3.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 74.52 110.339 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -68.15 151.62 46.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 75.3 110.316 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.42 -158.23 7.5 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.538 1.149 . . . . 62.13 110.934 -179.889 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.72 52.66 1.48 Allowed Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.024 -0.83 . . . . 63.54 111.024 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.23 171.31 31.52 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.005 -0.838 . . . . 75.14 111.005 179.973 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -121.27 142.86 49.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.469 0.746 . . . . 72.44 110.395 -179.996 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mt -76.28 113.52 13.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 74.31 109.321 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -113.2 142.32 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 72.43 109.293 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.7 t -159.6 127.23 4.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 63.34 108.275 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.414 ' C ' ' N ' ' A' ' 31' ' ' GLU . 51.6 m 56.64 56.59 5.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 72.15 108.232 179.947 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 43.29 25.66 0.47 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.556 1.16 . . . . 75.51 110.972 179.892 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.414 ' N ' ' C ' ' A' ' 29' ' ' CYS . 12.2 tt0 -128.04 146.37 50.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 0.749 . . . . 73.53 110.317 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 33' ' ' MET . 0.6 OUTLIER -80.97 98.54 7.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 74.41 109.316 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.477 ' C ' ' O ' ' A' ' 32' ' ' ASP . 9.6 mtp -31.14 126.43 0.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 75.03 110.963 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 10.1 t -79.61 163.06 3.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 73.23 109.278 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.568 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.66 135.6 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 73.43 109.304 -179.959 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.3 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 73.04 110.31 -179.97 . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 111.011 -0.836 . . . . 72.43 111.011 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.457 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.6 OUTLIER -88.79 161.27 16.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 0.762 . . . . 71.55 109.315 -179.969 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 5.1 t -123.18 136.98 58.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.573 1.171 . . . . 71.33 109.345 179.992 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.62 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.7 m-85 -122.65 135.64 54.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 74.33 111.007 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.466 ' HB2' ' CG2' ' B' ' 15' ' ' VAL . 1.5 tttt -131.96 154.16 49.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.581 1.176 . . . . 73.21 109.326 179.911 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 36.5 t -104.12 167.61 9.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 61.32 108.304 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 79.2 mm-40 -108.3 -20.88 12.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 72.42 110.264 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.439 ' CD1' ' HG3' ' B' ' 31' ' ' GLU . 1.0 OUTLIER -90.52 -76.78 0.42 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 74.13 109.308 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 8.5 p -63.88 -28.35 69.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 54.42 108.353 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.79 28.53 70.61 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.488 1.118 . . . . 54.53 111.015 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.491 ' HG2' ' N ' ' B' ' 15' ' ' VAL . 0.9 OUTLIER -83.38 140.85 32.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 72.15 110.315 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.491 ' N ' ' HG2' ' B' ' 14' ' ' GLN . 96.9 t -123.56 135.43 63.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 75.35 109.343 179.974 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.661 ' CG2' ' HE2' ' B' ' 33' ' ' MET . 14.2 m -141.71 165.52 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 73.12 109.219 -179.944 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.5 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.1 ttmt -112.35 160.08 18.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 71.53 109.272 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.429 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 77.6 t -105.54 85.58 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 74.23 109.264 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.42 -41.64 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 74.31 109.302 179.956 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.411 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 2.5 tp10 -136.88 118.75 15.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 63.45 110.235 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 80.4 mt-10 -43.19 157.18 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 73.23 110.29 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.485 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.15 -162.85 11.29 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.449 1.093 . . . . 75.42 111.036 -179.967 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.14 -43.83 0.11 Allowed Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.979 -0.848 . . . . 72.45 110.979 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.93 -147.73 0.65 Allowed Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.979 -0.848 . . . . 53.2 110.979 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.477 HG23 ' N ' ' B' ' 26' ' ' LEU . 1.8 m -123.94 148.98 46.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 0.784 . . . . 74.54 110.378 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.477 ' N ' HG23 ' B' ' 25' ' ' THR . 43.6 mt -94.8 87.17 4.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 73.23 109.289 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.409 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.1 t -79.84 158.47 4.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 75.34 109.265 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.5 p -169.65 137.26 1.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 75.3 108.357 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.463 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 21.9 p 46.78 65.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 75.54 108.293 -179.965 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.0 32.44 0.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.517 1.136 . . . . 72.21 111.045 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.439 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 0.0 OUTLIER -139.84 -161.18 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 72.41 110.313 -179.926 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.408 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 2.9 t0 -131.52 107.01 8.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 71.15 109.255 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.661 ' HE2' ' CG2' ' B' ' 16' ' ' VAL . 0.4 OUTLIER -40.08 158.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 72.34 111.006 179.919 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.2 t -106.68 156.54 7.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 71.13 109.28 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.62 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.79 141.6 42.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 72.34 109.267 -179.997 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.432 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.6 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 70.52 110.316 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.446 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 34.1 tt0 . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 110.232 -0.284 . . . . 72.5 110.232 . . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.446 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.15 4.21 66.9 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.491 1.119 . . . . 73.11 110.969 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -96.48 151.36 19.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 0.75 . . . . 71.12 109.287 -179.945 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.409 HG13 ' N ' ' A' ' 7' ' ' TYR . 2.9 t -116.89 145.66 22.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.442 1.089 . . . . 75.23 109.291 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.804 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -130.91 126.87 37.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 74.4 111.043 179.97 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.468 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 56.8 tttt -111.14 138.74 47.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 71.44 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.418 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 52.6 t -59.17 -28.76 66.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.532 1.145 . . . . 70.41 108.331 179.931 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 10.6 mm-40 66.3 7.01 4.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 74.52 110.268 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.418 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 26.8 mt -125.2 -84.8 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 73.42 109.288 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.0 p -57.6 -39.99 78.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 75.31 108.321 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.24 29.16 3.55 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.483 1.114 . . . . 64.01 110.923 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -88.08 131.78 34.54 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 0.735 . . . . 74.01 110.254 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.468 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 68.1 t -120.01 128.99 75.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.506 1.129 . . . . 73.5 109.239 -179.963 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.491 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 16.5 m -137.91 163.67 29.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 75.52 109.317 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.536 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 9.6 tttt -116.79 151.36 36.65 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.521 1.138 . . . . 75.41 109.284 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.454 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 44.2 t -97.45 86.89 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 74.35 109.324 179.96 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -68.43 -42.28 79.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 73.34 109.334 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -138.74 106.69 5.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 72.12 110.29 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -60.67 147.72 41.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 74.14 110.235 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.11 -147.39 7.04 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 65.15 111.023 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.22 -49.03 0.95 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 111.001 -0.839 . . . . 54.34 111.001 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.95 162.44 52.8 Favored Glycine 0 CA--C 1.529 0.944 0 N-CA-C 111.077 -0.809 . . . . 74.1 111.077 179.922 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.3 t -96.96 152.32 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 0.735 . . . . 72.21 110.402 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 1.0 OUTLIER -81.0 125.52 30.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 1.066 . . . . 73.14 109.316 179.928 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.5 t -115.51 149.15 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 75.1 109.276 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.6 t -157.36 130.32 7.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 74.42 108.252 -179.968 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.7 m 57.46 47.16 16.81 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 72.21 108.317 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 51.12 30.03 22.8 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.544 1.152 . . . . 73.22 110.985 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -132.56 152.36 51.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 0.799 . . . . 73.4 110.302 179.948 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -81.8 103.26 11.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 75.33 109.376 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.47 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 35.6 mtp -42.4 126.26 3.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.499 1.124 . . . . 74.1 110.953 -179.944 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 4.7 t -85.24 164.73 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 75.42 109.276 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.804 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -124.43 140.33 53.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 75.53 109.328 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.131 . . . . 73.32 110.348 179.954 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 111.037 -0.825 . . . . 74.24 111.037 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -87.87 146.63 25.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 73.41 109.326 179.967 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.96 138.34 48.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 73.42 109.255 -179.944 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.642 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 7.3 m-85 -126.03 142.74 51.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 71.02 111.043 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.658 ' HD3' ' O ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -138.3 150.3 46.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 72.14 109.301 -179.974 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.658 ' O ' ' HD3' ' B' ' 8' ' ' LYS . 15.3 t -97.07 158.45 15.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 70.33 108.333 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -108.87 13.52 24.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 75.41 110.34 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.412 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 6.7 tp -131.71 -72.74 0.53 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 75.44 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.412 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 25.4 p -66.82 -18.43 65.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 72.43 108.336 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.41 44.69 97.71 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.115 . . . . 74.41 110.968 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.438 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.2 tt0 -99.92 134.27 43.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 0.737 . . . . 73.11 110.267 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.431 ' O ' HG13 ' B' ' 16' ' ' VAL . 13.5 t -121.14 130.9 74.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 74.02 109.276 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.6 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 27.3 m -140.7 163.85 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 72.41 109.329 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.491 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -111.35 158.45 19.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 64.43 109.336 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.464 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 54.2 t -109.01 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.45 1.094 . . . . 64.34 109.309 179.941 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.0 -41.49 86.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.407 1.067 . . . . 74.23 109.29 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.85 119.77 13.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 74.32 110.252 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -64.65 157.8 26.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 75.14 110.232 -179.948 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -152.95 160.65 29.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 70.33 111.033 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.06 53.63 4.49 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.969 -0.852 . . . . 72.11 110.969 -179.945 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -136.24 -164.22 10.16 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.959 -0.856 . . . . 73.43 110.959 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.439 HG23 ' N ' ' B' ' 26' ' ' LEU . 23.5 m -123.06 149.5 44.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 0.757 . . . . 72.41 110.492 179.96 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.439 ' N ' HG23 ' B' ' 25' ' ' THR . 26.1 mt -101.1 76.76 1.76 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 73.21 109.363 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.429 HG12 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -80.93 154.33 4.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.526 1.141 . . . . 74.04 109.192 -179.922 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.545 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 16.6 p -165.36 137.35 4.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 60.34 108.305 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.452 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 23.4 p 46.41 67.69 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 1.08 . . . . 72.32 108.335 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.417 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.11 34.46 0.08 OUTLIER Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.504 1.128 . . . . 62.05 111.023 -179.916 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.429 ' O ' HG12 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.9 -161.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 0.727 . . . . 72.32 110.283 179.945 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 26.9 t70 -133.38 106.32 7.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.569 1.168 . . . . 70.25 109.299 -179.941 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.6 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -45.32 163.06 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 74.25 111.014 179.991 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 4.4 t -109.74 164.03 6.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 73.22 109.302 179.899 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.642 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -116.31 135.81 53.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 73.12 109.287 179.992 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.45 ' NE2' ' HG3' ' B' ' 8' ' ' LYS . 2.9 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 71.12 110.364 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.414 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 66.5 tt0 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.313 -0.254 . . . . 63.43 110.313 . . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.414 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 89.8 0.58 78.19 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.474 1.109 . . . . 73.22 110.964 179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -98.01 148.58 23.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 0.744 . . . . 55.32 109.321 179.961 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.432 HG12 ' N ' ' A' ' 7' ' ' TYR . 27.4 t -113.06 142.63 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 70.43 109.308 -179.995 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 8.8 m-85 -126.11 138.43 53.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 75.21 110.968 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.439 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 2.6 tttt -113.48 156.43 23.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 72.5 109.365 179.921 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.8 t -78.53 -23.81 46.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.068 . . . . 54.24 108.303 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 61.94 10.94 3.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.108 . . . . 63.12 110.258 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 36.6 mt -131.24 -85.76 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 74.3 109.35 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -60.76 -28.09 68.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 72.44 108.271 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.8 34.15 5.84 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.481 1.113 . . . . 72.33 111.011 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.467 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 4.0 tt0 -87.02 133.12 33.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 74.35 110.261 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 50.4 t -119.97 128.46 75.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 74.21 109.261 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.558 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 12.4 m -138.78 164.68 25.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 74.41 109.314 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.422 ' CG ' HG22 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -118.0 165.01 14.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 74.32 109.306 179.953 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 75.9 t -109.26 89.31 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 74.11 109.342 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.06 -41.37 74.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 74.41 109.302 -179.951 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -144.2 104.23 4.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.595 1.184 . . . . 71.3 110.289 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -62.01 148.26 44.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 73.14 110.33 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.67 -168.28 11.34 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.447 1.092 . . . . 61.23 110.984 -179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -97.91 44.93 1.75 Allowed Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.019 -0.832 . . . . 70.11 111.019 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.1 143.68 11.91 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.943 -0.863 . . . . 74.53 110.943 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.9 t -92.42 136.4 33.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 0.792 . . . . 62.12 110.426 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.428 HD22 ' NE2' ' B' ' 14' ' ' GLN . 7.3 mt -77.75 123.97 27.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 74.5 109.289 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.4 t -118.43 149.95 20.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.102 . . . . 73.21 109.308 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 17.2 t -157.06 131.4 8.52 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.5 1.125 . . . . 73.55 108.34 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 74.4 m 59.16 46.06 13.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 75.2 108.275 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.35 26.59 37.51 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.52 1.137 . . . . 62.33 111.053 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 34.0 tt0 -128.67 162.03 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 0.755 . . . . 74.02 110.296 179.967 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.488 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 m-20 -92.34 100.8 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 74.02 109.326 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.515 ' CE ' ' O ' ' A' ' 7' ' ' TYR . 21.4 mtp -37.35 127.92 1.03 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 72.03 110.985 -179.922 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 11.1 t -82.67 161.31 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 72.54 109.329 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 13.8 tmtt? -104.2 143.51 32.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.123 . . . . 74.31 109.263 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.439 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 16.1 mm-40 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 72.53 110.296 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.414 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.084 0 N-CA-C 110.991 -0.844 . . . . 62.44 110.991 . . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -105.17 128.85 53.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 0.783 . . . . 75.53 109.294 -179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 19.2 t -102.57 133.06 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.32 109.27 -179.966 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.597 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.8 m-85 -121.57 133.67 55.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 73.14 111.02 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.413 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 75.2 tttt -129.89 147.05 51.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 75.34 109.328 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 5.5 t -90.27 169.57 11.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 71.35 108.263 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -118.48 5.18 11.72 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.085 . . . . 73.44 110.226 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 2.2 tp -128.63 -65.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 73.51 109.275 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.3 p -71.11 -11.42 60.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 75.24 108.264 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.03 48.72 45.23 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.528 1.143 . . . . 73.52 111.079 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.428 ' NE2' HD22 ' A' ' 26' ' ' LEU . 4.7 tt0 -103.89 131.12 51.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 75.51 110.362 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 18.3 t -113.57 134.82 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 65.32 109.274 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.404 HG21 ' CE ' ' B' ' 33' ' ' MET . 16.8 m -143.47 162.36 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.56 1.163 . . . . 71.45 109.318 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.558 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -115.78 159.14 21.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 71.4 109.212 -179.924 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 60.2 t -112.63 86.45 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 73.41 109.294 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.53 -41.56 96.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 74.14 109.289 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.404 ' O ' ' O ' ' B' ' 21' ' ' GLU . 5.6 mt-10 -136.28 125.42 24.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 73.22 110.279 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.47 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 57.0 tt0 -40.01 160.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.534 1.146 . . . . 75.14 110.334 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.47 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -136.85 138.81 10.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.47 1.106 . . . . 34.1 111.0 179.975 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.15 38.86 3.14 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.947 -0.861 . . . . 71.54 110.947 -179.953 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -147.2 -144.05 3.95 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.031 -0.828 . . . . 63.41 111.031 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -128.93 149.16 50.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 0.749 . . . . 75.04 110.375 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 24.9 mt -95.15 81.09 3.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 73.55 109.31 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.412 HG11 ' O ' ' B' ' 31' ' ' GLU . 2.4 t -82.06 154.2 4.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 73.11 109.287 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.454 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.9 p -165.62 135.12 3.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 75.53 108.234 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.474 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.3 p 47.81 67.09 0.88 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.102 . . . . 73.13 108.329 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.58 31.39 0.08 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.596 1.185 . . . . 52.43 110.999 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -135.71 -162.14 1.23 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.591 0.818 . . . . 74.45 110.267 179.939 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.69 102.28 5.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 71.14 109.271 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.42 ' SD ' ' SG ' ' B' ' 28' ' ' CYS . 0.0 OUTLIER -42.08 150.65 0.12 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 75.4 111.069 179.99 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.4 t -97.8 157.96 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.085 . . . . 74.53 109.327 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.597 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.14 140.75 43.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 73.53 109.317 179.992 . . . . . . . . 3 3 . 1 . 025 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.401 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.4 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 74.0 110.279 179.993 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 37.1 tt0 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.298 -0.26 . . . . 74.53 110.298 . . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.07 -3.5 51.78 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.493 1.121 . . . . 72.52 111.072 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -91.3 153.38 19.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 74.5 109.267 -179.982 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -120.69 139.84 46.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 74.2 109.275 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 12.0 m-85 -124.39 136.48 54.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 72.11 110.988 -179.987 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.425 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 36.1 tttt -123.36 137.02 54.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 71.32 109.282 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.5 t -72.16 152.31 42.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 72.11 108.312 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.403 ' O ' HD23 ' A' ' 11' ' ' LEU . 10.2 mm-40 -105.12 15.24 27.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 71.43 110.357 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.491 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 4.3 mt -119.87 -81.21 0.63 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 73.21 109.358 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.4 p -67.65 -53.9 24.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.568 1.167 . . . . 73.53 108.298 179.959 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.11 25.99 2.85 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.473 1.108 . . . . 74.34 110.985 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.5 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -76.4 137.74 39.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 0.745 . . . . 71.13 110.357 179.984 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.444 ' N ' ' HG2' ' A' ' 14' ' ' GLN . 37.0 t -117.66 138.28 48.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.118 . . . . 74.4 109.3 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.501 HG23 ' CE ' ' A' ' 33' ' ' MET . 13.0 m -143.6 163.62 15.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 73.14 109.26 -179.923 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.491 ' HG2' ' N ' ' A' ' 18' ' ' VAL . 5.0 ttmt -114.6 163.61 15.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.404 1.065 . . . . 73.34 109.361 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.491 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 72.4 t -106.48 88.41 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 74.34 109.278 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.439 ' CB ' HG12 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -69.27 -42.65 75.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 70.01 109.304 179.933 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.429 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 9.4 tp10 -138.64 126.78 22.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 71.32 110.299 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -47.86 156.04 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.34 110.331 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.48 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -125.14 -167.71 12.62 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.45 1.094 . . . . 54.11 110.985 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -114.02 -48.27 0.58 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.992 -0.843 . . . . 63.14 110.992 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -89.85 -172.94 45.31 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.993 -0.843 . . . . 63.11 110.993 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.7 t -97.42 150.43 21.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 0.738 . . . . 71.33 110.47 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 61.6 mt -83.11 118.47 23.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 75.22 109.338 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.543 ' CG1' ' O ' ' A' ' 31' ' ' GLU . 45.2 t -109.86 140.76 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 73.24 109.298 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.473 ' N ' HG13 ' A' ' 27' ' ' VAL . 48.1 t -140.47 133.26 29.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 63.41 108.241 179.978 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.491 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 21.3 p 39.81 78.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 74.33 108.271 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.445 ' C ' ' O ' ' A' ' 29' ' ' CYS . . . 33.13 41.49 0.13 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.487 1.117 . . . . 72.42 111.087 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.543 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -144.21 -173.63 4.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 0.788 . . . . 74.24 110.265 -179.994 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -126.08 117.26 22.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 70.22 109.304 -179.956 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.501 ' CE ' HG23 ' A' ' 16' ' ' VAL . 6.7 mtm -56.32 145.92 25.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 73.23 110.956 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 5.5 t -103.12 163.37 3.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.535 1.147 . . . . 75.12 109.279 179.963 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.19 131.25 54.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 64.11 109.301 179.938 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.425 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 22.7 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 74.21 110.307 179.975 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.99 -0.844 . . . . 64.11 110.99 . . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -95.72 147.22 23.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 73.41 109.283 179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.414 ' CG2' ' HG3' ' B' ' 17' ' ' LYS . 8.3 t -112.68 142.22 25.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 70.35 109.27 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.596 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.2 m-85 -128.25 132.23 48.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 75.43 111.016 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.448 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 10.4 tttt -129.11 150.96 50.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.149 . . . . 74.22 109.27 -179.937 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 32.0 t -97.61 168.08 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 71.34 108.322 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 81.6 mm-40 -108.56 -18.2 13.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 72.22 110.285 -179.954 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.463 ' CD1' ' HG3' ' B' ' 31' ' ' GLU . 0.5 OUTLIER -95.51 -77.2 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.558 1.161 . . . . 73.3 109.234 -179.932 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.7 p -61.21 -29.86 70.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.082 . . . . 71.0 108.259 -179.974 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 71.8 27.98 69.79 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.491 1.119 . . . . 74.51 110.999 -179.935 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.48 ' HB2' ' CA ' ' A' ' 22' ' ' GLY . 1.7 tt0 -82.07 142.13 32.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 0.751 . . . . 72.02 110.377 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.444 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 41.3 t -119.29 136.6 55.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 74.03 109.346 -179.975 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.482 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 18.8 m -143.38 161.88 16.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.439 1.087 . . . . 75.21 109.297 179.971 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.463 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.1 tttt -113.03 166.08 11.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 73.31 109.328 -179.981 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 86.7 t -109.63 89.09 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 73.12 109.308 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.32 -41.2 77.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 63.44 109.336 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.406 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 16.6 tp10 -138.82 119.33 13.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 71.44 110.285 179.951 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 46.8 mt-10 -41.55 150.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 74.44 110.218 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.451 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.26 -160.77 10.97 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 71.43 110.967 179.969 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -131.79 -49.14 0.1 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.002 -0.839 . . . . 63.24 111.002 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.36 -158.4 5.91 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.008 -0.837 . . . . 54.51 111.008 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.416 HG23 ' N ' ' B' ' 26' ' ' LEU . 1.9 m -114.04 151.1 32.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 74.22 110.401 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.416 ' N ' HG23 ' B' ' 25' ' ' THR . 73.6 mt -89.52 89.43 7.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 75.32 109.313 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.431 ' HA ' ' HA ' ' B' ' 32' ' ' ASP . 2.3 t -79.12 153.22 4.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 64.22 109.316 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.492 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 21.5 p -167.09 138.16 3.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 63.44 108.285 -179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 23.7 p 47.73 62.3 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 75.13 108.259 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 41.11 35.16 1.0 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 54.31 110.973 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.463 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 0.0 OUTLIER -141.51 -163.19 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 55.34 110.316 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.431 ' HA ' ' HA ' ' B' ' 27' ' ' VAL . 1.0 OUTLIER -132.58 101.27 5.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 61.32 109.301 -179.978 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.405 ' HG3' ' SG ' ' B' ' 28' ' ' CYS . 6.3 ttm -38.3 151.11 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 74.34 111.039 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.7 t -98.26 160.82 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 73.14 109.254 -179.946 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.596 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.59 143.34 39.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 72.2 109.265 179.978 . . . . . . . . 3 3 . 1 . 026 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 74.33 110.275 179.972 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.422 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 33.9 tt0 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.351 -0.24 . . . . 72.34 110.351 . . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.422 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 83.46 9.73 83.03 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.533 1.146 . . . . 71.04 111.002 179.965 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.6 OUTLIER -101.52 149.94 23.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 74.12 109.268 -179.967 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.418 HG11 ' HG3' ' A' ' 36' ' ' GLN . 2.9 t -116.14 137.59 49.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 72.23 109.335 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.591 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -125.05 135.59 52.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 71.23 110.977 -179.964 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.446 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 3.8 ttpt -110.06 164.21 12.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 71.52 109.313 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.4 t -83.23 -25.49 31.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.596 1.185 . . . . 75.31 108.322 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 65.1 12.12 7.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 75.15 110.307 179.971 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.401 ' HG ' ' OE1' ' A' ' 31' ' ' GLU . 18.1 mt -133.29 -86.26 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.579 1.175 . . . . 74.42 109.256 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.6 p -56.01 -40.34 73.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 55.21 108.323 -179.956 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.19 35.52 2.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.583 1.177 . . . . 40.33 110.965 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.418 ' NE2' HD22 ' B' ' 26' ' ' LEU . 2.7 tt0 -96.05 131.98 41.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 0.731 . . . . 64.04 110.312 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.446 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 46.7 t -120.81 132.85 69.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.14 . . . . 64.04 109.316 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.528 ' CG2' ' HE1' ' A' ' 33' ' ' MET . 14.6 m -140.03 164.32 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 71.43 109.323 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.575 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.0 ttpt -115.67 151.86 34.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 74.31 109.265 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.493 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 54.9 t -100.2 85.86 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 75.53 109.327 179.963 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.402 HD11 ' NZ ' ' A' ' 17' ' ' LYS . 40.7 tp -68.12 -43.38 78.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 73.34 109.23 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -135.48 120.89 19.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 73.32 110.358 -179.955 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -66.15 155.05 38.04 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.494 1.121 . . . . 74.44 110.297 -179.939 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.2 178.49 20.79 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 72.43 110.959 -179.893 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.64 45.72 1.83 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.0 -0.84 . . . . 64.3 111.0 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.85 152.24 23.8 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.986 -0.845 . . . . 74.4 110.986 179.953 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -92.33 142.36 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 0.783 . . . . 74.55 110.412 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.48 ' CB ' ' HE3' ' A' ' 33' ' ' MET . 10.7 mt -78.91 121.39 24.81 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 74.1 109.278 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.469 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 6.3 t -116.38 150.62 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 75.42 109.286 179.955 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.3 t -161.67 129.15 4.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 74.32 108.291 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.4 m 57.85 47.73 14.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 75.25 108.31 -179.964 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.97 28.74 18.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.519 1.137 . . . . 70.51 111.003 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.529 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.3 tt0 -131.47 151.97 51.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 64.45 110.286 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.529 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 47.1 m-20 -82.72 100.75 10.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 71.45 109.283 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.528 ' HE1' ' CG2' ' A' ' 16' ' ' VAL . 1.6 mtm -37.36 135.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 72.4 111.033 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.4 t -93.77 166.01 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 73.33 109.291 -179.978 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.591 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 140.64 46.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.093 . . . . 75.22 109.328 -179.969 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.418 ' HG3' HG11 ' A' ' 6' ' ' VAL . 20.2 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 74.11 110.311 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.426 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.058 0 N-CA-C 110.976 -0.85 . . . . 74.51 110.976 . . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -92.87 147.7 22.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 0.792 . . . . 73.43 109.308 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.0 t -117.75 136.7 54.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 72.12 109.277 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.607 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.0 m-85 -121.51 138.37 54.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 64.22 111.016 179.976 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.474 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 21.1 tttt -131.39 151.09 51.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 73.31 109.339 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 6.4 t -92.84 173.88 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.479 1.112 . . . . 54.42 108.267 -179.925 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 73.9 mm-40 -121.43 5.37 10.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.589 1.181 . . . . 74.22 110.317 179.939 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 3.1 tp -129.88 -66.3 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.44 109.303 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -70.58 -11.61 61.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 73.42 108.315 179.934 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.68 47.69 51.86 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.495 1.122 . . . . 71.21 110.994 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.45 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -102.93 134.2 46.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 0.772 . . . . 72.35 110.272 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 37.8 t -118.83 130.93 72.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 74.54 109.265 179.951 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.575 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 16.8 m -139.29 163.46 26.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 75.35 109.289 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.483 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -112.49 161.3 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 63.44 109.31 -179.986 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 99.2 t -107.98 86.2 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 75.35 109.269 -179.977 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tt -67.8 -41.0 83.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 74.33 109.317 -180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.4 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 7.3 tp10 -137.29 117.08 13.11 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.086 . . . . 75.13 110.273 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 36.5 tt0 -44.18 155.59 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 72.11 110.262 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.49 176.14 19.29 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.485 1.115 . . . . 73.53 111.041 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -100.78 -47.53 1.62 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 111.008 -0.837 . . . . 63.21 111.008 -179.938 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.32 -147.86 1.0 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.045 -0.822 . . . . 62.41 111.045 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.6 m -124.3 156.34 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 0.779 . . . . 61.43 110.408 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.418 HD22 ' NE2' ' A' ' 14' ' ' GLN . 68.2 mt -88.68 89.32 7.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 71.23 109.303 -179.943 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.469 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 6.7 t -79.73 148.34 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 74.12 109.331 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 15.8 p -160.55 134.47 7.06 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.427 1.079 . . . . 75.22 108.337 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.471 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.6 p 48.07 68.85 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 71.15 108.276 -179.943 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.91 31.0 0.04 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.458 1.099 . . . . 75.03 110.92 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -138.37 -166.6 2.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 0.771 . . . . 70.12 110.305 179.963 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -128.88 104.74 7.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 73.45 109.357 179.954 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.456 ' CE ' HG22 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -41.07 156.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 71.34 110.997 -179.944 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -104.93 163.69 4.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 70.1 109.323 -179.942 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.607 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.04 142.58 44.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 74.5 109.281 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.474 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 11.0 mm-40 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 71.32 110.337 179.988 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.1 tt0 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.256 -0.276 . . . . 72.34 110.256 . . . . . . . . . 0 0 . 1 . 028 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.87 -0.37 64.63 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.486 1.116 . . . . 75.04 110.99 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -98.98 145.18 27.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 0.786 . . . . 64.41 109.332 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.426 HG13 ' N ' ' A' ' 7' ' ' TYR . 40.4 t -103.89 145.56 12.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.467 1.105 . . . . 74.31 109.333 179.968 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.0 m-85 -128.8 135.08 48.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 75.14 111.06 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.415 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 8.0 tttt -109.46 156.99 19.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 65.54 109.279 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.405 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 45.3 t -79.68 -25.44 41.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 73.24 108.261 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.472 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 6.1 mm-40 63.23 10.13 4.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 73.53 110.286 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.405 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 18.8 mt -129.86 -86.24 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 62.33 109.357 179.921 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 31.6 p -59.8 -30.99 69.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 74.11 108.328 179.914 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.4 36.98 4.44 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.142 . . . . 71.24 110.987 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.419 ' NE2' HD22 ' B' ' 26' ' ' LEU . 2.1 tt0 -92.57 135.07 34.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 0.77 . . . . 74.13 110.271 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 31.9 t -119.88 131.41 72.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 70.02 109.309 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.49 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 17.0 m -139.57 163.32 25.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 72.15 109.33 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.519 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 7.6 tttp -117.28 153.32 33.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 74.22 109.314 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 76.2 t -99.23 86.97 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 75.31 109.278 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -42.85 82.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 63.45 109.25 -179.981 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -141.14 112.86 7.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 71.41 110.293 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -69.82 148.5 49.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 75.51 110.314 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.05 -171.65 12.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 74.34 111.022 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.44 40.8 2.91 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 110.968 -0.853 . . . . 54.03 110.968 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.28 173.3 26.61 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.946 -0.861 . . . . 63.21 110.946 -179.989 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -117.91 150.41 39.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 74.41 110.389 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.514 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 0.5 OUTLIER -83.14 125.31 31.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.463 1.102 . . . . 73.32 109.328 -179.973 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.487 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 7.5 t -119.96 146.91 24.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 75.31 109.299 -179.967 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.412 ' N ' HG12 ' A' ' 27' ' ' VAL . 15.9 t -157.18 130.73 8.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.572 1.17 . . . . 75.23 108.311 179.925 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.1 m 57.27 46.14 19.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 73.43 108.34 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.72 30.89 36.74 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 72.13 111.017 -179.947 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -131.42 154.64 48.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 0.799 . . . . 73.1 110.314 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.38 99.23 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 71.45 109.274 -179.919 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.486 ' CE ' HG22 ' A' ' 16' ' ' VAL . 2.8 mtm -39.6 126.3 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.55 111.059 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.472 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.3 t -81.34 162.95 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 75.45 109.236 -179.925 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.33 144.02 38.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 73.22 109.3 179.991 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.415 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.1 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 73.31 110.301 179.964 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.985 -0.846 . . . . 74.12 110.985 . . . . . . . . . 0 0 . 1 . 028 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 24.0 m-20 -95.93 147.96 23.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 0.741 . . . . 71.52 109.34 179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.0 t -116.17 137.7 49.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 73.1 109.331 179.965 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.601 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.1 m-85 -126.39 136.75 53.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 74.54 111.004 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.448 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 18.0 tttt -131.45 152.31 50.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 75.32 109.273 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 11.3 t -94.09 169.94 9.89 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.533 1.145 . . . . 74.5 108.25 -179.954 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -115.5 4.48 14.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 74.24 110.317 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.424 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.8 tp -127.34 -71.01 0.69 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 73.55 109.266 -179.97 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.424 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.2 p -65.01 -14.7 61.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 64.43 108.305 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.78 40.66 81.02 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.51 1.131 . . . . 63.31 111.006 179.968 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.514 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.7 tt0 -96.41 131.2 43.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 0.78 . . . . 71.43 110.271 -179.94 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 46.5 t -119.97 128.91 75.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 74.43 109.304 179.946 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.621 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 16.9 m -138.77 164.49 25.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.501 1.126 . . . . 71.22 109.307 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.49 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.5 ttmp? -112.72 159.15 19.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.34 109.305 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 54.8 t -106.99 84.57 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.474 1.108 . . . . 74.5 109.306 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.55 -40.29 92.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 73.24 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -141.05 121.89 14.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 74.43 110.328 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 41.4 tt0 -66.16 156.77 33.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 64.22 110.332 179.998 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.26 -156.09 7.75 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.577 1.173 . . . . 72.33 111.008 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -128.17 44.06 1.27 Allowed Glycine 0 CA--C 1.529 0.938 0 N-CA-C 111.017 -0.833 . . . . 43.23 111.017 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.01 -158.7 8.06 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.993 -0.843 . . . . 71.2 110.993 -179.971 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -120.4 152.63 37.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 72.14 110.409 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.419 HD22 ' NE2' ' A' ' 14' ' ' GLN . 57.7 mt -93.53 85.55 4.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 73.33 109.397 179.868 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.3 t -79.95 155.24 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 74.32 109.306 -179.955 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.434 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.3 p -165.13 136.03 3.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 74.24 108.312 179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.434 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 22.1 p 46.05 68.42 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.423 1.077 . . . . 53.41 108.277 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.04 34.3 0.07 OUTLIER Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.488 1.118 . . . . 70.31 111.023 -179.994 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.26 -162.6 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 74.34 110.242 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 63.6 m-20 -130.28 105.72 8.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 51.45 109.249 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.621 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -43.32 160.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 63.12 110.992 179.943 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -108.47 164.62 5.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 73.42 109.321 -179.967 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.601 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.01 145.98 38.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 73.31 109.294 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 8.3 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 72.15 110.338 179.971 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.402 ' OE2' ' O ' ' A' ' 19' ' ' LEU . 30.7 tt0 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.275 -0.268 . . . . 70.32 110.275 . . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.87 -1.8 59.8 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.13 . . . . 45.24 110.988 179.963 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -94.66 156.09 16.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 0.777 . . . . 75.04 109.36 179.956 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 18.9 t -118.23 142.53 32.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.178 . . . . 70.42 109.293 -179.993 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.584 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.5 m-85 -131.17 134.96 47.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 74.32 111.011 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.47 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 11.1 ttpt -110.06 165.69 11.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.432 1.082 . . . . 74.22 109.292 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.4 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 44.0 t -85.16 -27.0 26.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.2 108.311 179.973 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.482 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 8.7 mm-40 65.28 9.07 5.36 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.514 1.134 . . . . 74.14 110.252 -179.991 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 45.2 mt -129.43 -85.95 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 61.32 109.269 179.936 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.5 p -58.57 -31.1 67.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 64.31 108.322 -179.981 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.58 36.25 4.64 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.465 1.103 . . . . 62.3 111.014 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.47 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 0.6 OUTLIER -96.44 133.98 40.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 0.788 . . . . 73.1 110.294 -179.978 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.47 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 55.8 t -119.88 136.71 56.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.516 1.135 . . . . 71.45 109.355 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.478 ' CG2' ' CE ' ' A' ' 33' ' ' MET . 14.3 m -140.95 163.31 21.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 75.1 109.375 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.479 ' HG2' ' N ' ' A' ' 18' ' ' VAL . 4.6 ttmm -113.85 165.61 12.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 74.24 109.253 -179.989 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.479 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 79.2 t -109.79 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 75.45 109.307 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.402 ' O ' ' OE2' ' A' ' 3' ' ' GLU . 0.0 OUTLIER -66.73 -42.13 86.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 74.02 109.285 -179.969 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -141.55 118.84 11.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 64.13 110.316 -179.962 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -44.21 159.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 75.41 110.309 179.997 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.452 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -139.91 172.88 23.19 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.5 1.125 . . . . 40.25 111.005 179.958 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.84 -47.17 4.01 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.962 -0.855 . . . . 53.03 110.962 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.69 176.4 53.75 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.936 -0.866 . . . . 74.04 110.936 -179.955 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.418 HG23 ' N ' ' A' ' 26' ' ' LEU . 2.8 m -104.67 145.6 30.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 72.04 110.398 179.993 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.418 ' N ' HG23 ' A' ' 25' ' ' THR . 7.5 mt -78.23 123.34 26.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 73.34 109.259 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.423 HG11 ' N ' ' A' ' 28' ' ' CYS . 46.2 t -118.78 145.26 25.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 75.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.423 ' N ' HG11 ' A' ' 27' ' ' VAL . 14.0 t -149.85 129.79 13.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.563 1.164 . . . . 75.43 108.276 -179.944 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 67.9 m 59.8 43.26 15.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 72.53 108.343 -179.991 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.68 26.8 54.11 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.533 1.146 . . . . 72.11 110.953 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.472 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 29.7 tt0 -127.75 161.82 28.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 0.795 . . . . 71.21 110.279 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.472 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 24.1 t0 -89.55 103.02 15.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 74.12 109.334 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.478 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 29.4 mtp -42.01 130.33 3.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 72.33 110.983 -179.977 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.482 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -86.78 164.39 2.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 73.31 109.298 -179.985 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.584 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.68 142.18 41.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.02 109.317 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.437 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.3 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 61.13 110.302 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.058 0 N-CA-C 110.998 -0.841 . . . . 74.4 110.998 . . . . . . . . . 0 0 . 1 . 029 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -88.18 158.41 18.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 71.3 109.344 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -124.73 138.26 54.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 73.52 109.262 179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.6 m-85 -129.41 129.61 44.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 73.35 110.946 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.473 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 79.5 tttt -125.92 162.09 26.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 75.24 109.313 179.931 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 8.2 t -101.38 168.36 9.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 74.42 108.26 -179.941 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -117.68 11.71 13.75 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.475 1.11 . . . . 75.24 110.276 179.972 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.3 tp -133.81 -68.32 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 62.21 109.366 179.964 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 19.1 p -68.14 -15.9 63.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 53.24 108.301 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.64 45.46 93.24 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.452 1.095 . . . . 75.32 111.007 179.947 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.473 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.9 tt0 -99.9 142.58 31.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 0.796 . . . . 73.44 110.32 -179.97 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.408 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 33.8 t -120.89 136.18 58.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.52 109.323 179.974 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.453 ' CG2' ' SD ' ' B' ' 33' ' ' MET . 17.4 m -144.34 161.43 14.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 63.34 109.317 179.96 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.431 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -110.95 166.48 11.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 73.41 109.267 -179.988 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 75.8 t -113.74 87.37 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 73.41 109.271 -179.988 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.2 -38.89 78.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 74.12 109.29 179.943 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.408 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 3.2 tp10 -143.33 113.93 7.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 75.2 110.318 -179.992 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.408 ' N ' ' OE1' ' B' ' 20' ' ' GLU . 3.1 pt-20 -42.85 154.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 73.33 110.383 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.463 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -122.5 -160.11 10.81 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.458 1.099 . . . . 63.23 110.984 -179.956 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -123.58 -49.8 0.22 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.004 -0.838 . . . . 71.42 111.004 -179.993 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.77 -150.62 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.981 -0.848 . . . . 64.51 110.981 179.988 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -117.6 152.1 35.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 0.739 . . . . 73.1 110.373 -179.953 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 30.4 mt -87.92 90.08 8.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 73.33 109.269 179.991 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 4.3 t -83.47 157.3 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 75.22 109.291 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 11.6 p -174.74 130.25 0.33 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 73.31 108.285 179.98 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.486 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.8 p 47.97 63.33 2.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 72.14 108.293 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.53 36.37 0.42 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 74.05 111.044 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -146.81 139.93 25.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 0.802 . . . . 75.11 110.315 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -82.51 97.54 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 72.22 109.277 -179.968 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.453 ' SD ' ' CG2' ' B' ' 16' ' ' VAL . 7.4 ttm -39.46 127.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 73.14 111.026 179.953 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -81.12 157.98 4.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 75.32 109.332 179.951 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.89 146.78 29.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 72.52 109.219 -179.951 . . . . . . . . 3 3 . 1 . 029 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.437 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.1 mm-40 . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 74.44 110.32 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.404 ' O ' ' CG ' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.403 ' HB2' ' O ' ' A' ' 1' ' ' ALA . 2.5 m-20 72.55 122.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 31.4 tt0 -48.28 145.69 3.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.416 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.26 -0.38 71.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.404 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.9 m-20 -96.99 149.41 21.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.436 HG12 ' N ' ' A' ' 7' ' ' TYR . 9.7 t -118.3 138.17 49.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.549 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 7.3 m-85 -123.05 140.49 52.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.467 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 4.2 tttt -112.37 165.04 12.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.429 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 36.6 t -83.23 -28.91 28.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.525 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 1.3 mm-40 69.48 11.32 8.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.336 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.408 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 35.4 mt -133.57 -86.77 0.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.8 p -56.53 -38.78 72.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.58 33.19 3.17 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.566 1.166 . . . . 0.0 110.97 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.411 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 4.6 tt0 -90.58 131.98 35.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 0.802 . . . . 0.0 110.275 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.467 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 92.3 t -122.16 132.01 71.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.489 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 14.6 m -139.29 163.92 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.281 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.582 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.36 150.66 37.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.344 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.529 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 77.7 t -94.62 86.53 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.0 tm? -65.19 -43.92 90.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -143.38 105.11 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.107 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 18.4 pt-20 -62.79 145.13 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.16 -169.44 11.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.28 45.28 2.43 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -139.92 166.99 25.53 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -115.05 139.09 50.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.388 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.451 ' CD2' ' NE2' ' B' ' 14' ' ' GLN . 8.9 mt -81.78 112.17 18.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.425 HG13 ' N ' ' A' ' 28' ' ' CYS . 11.8 t -111.81 146.05 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.425 ' N ' HG13 ' A' ' 27' ' ' VAL . 9.0 t -155.38 130.61 9.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 108.315 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 60.9 m 54.79 52.76 11.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 108.323 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.99 31.67 5.81 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.506 1.129 . . . . 0.0 111.014 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.465 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 35.9 tt0 -133.09 157.1 46.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.465 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -90.79 102.45 15.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.158 . . . . 0.0 109.293 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.433 ' C ' ' O ' ' A' ' 32' ' ' ASP . 5.0 mtp -35.21 142.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.525 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 17.6 t -97.02 161.9 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 12.0 tmtt? -101.47 132.64 46.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.45 ' O ' ' NZ ' ' A' ' 35' ' ' LYS . 24.1 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.403 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 7.8 m120 -94.79 136.28 35.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 46.1 tt0 -52.72 138.71 28.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.7 15.7 74.96 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 27.3 m-20 -94.66 145.45 24.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.495 HG12 ' N ' ' B' ' 7' ' ' TYR . 4.3 t -110.13 140.19 30.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.634 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.4 m-85 -126.31 135.68 51.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.987 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.469 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 12.9 tttt -132.1 151.37 51.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 35.9 t -99.42 166.88 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 108.307 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -108.62 -19.14 13.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.455 ' CD1' ' HG3' ' B' ' 31' ' ' GLU . 0.9 OUTLIER -91.2 -76.73 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 7.6 p -63.11 -36.51 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.95 24.82 54.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.451 ' NE2' ' CD2' ' A' ' 26' ' ' LEU . 8.8 tt0 -80.68 138.47 36.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 0.791 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 58.0 t -122.79 130.04 74.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.582 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 16.6 m -138.85 163.14 27.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.489 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 15.5 ttmt -108.77 159.82 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.422 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 57.1 t -105.72 85.9 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -41.95 91.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -142.17 113.85 7.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -60.55 151.81 27.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.278 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -145.34 162.65 28.2 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.534 1.146 . . . . 0.0 110.955 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.27 51.8 4.57 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.65 -176.31 18.55 Favored Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 6.1 m -116.88 147.61 42.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 0.764 . . . . 0.0 110.378 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 49.7 mt -96.48 85.25 3.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.84 155.69 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.488 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 22.3 p -167.53 137.3 2.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.287 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.488 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 24.9 p 47.5 65.73 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 108.32 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.66 33.85 0.15 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.455 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 0.0 OUTLIER -140.89 -162.11 1.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 0.713 . . . . 0.0 110.325 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -131.68 105.29 7.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.494 ' HE2' ' CG2' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -39.53 156.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -103.19 162.62 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.634 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.06 142.45 41.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.469 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 8.6 mm-40 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.309 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.273 -0.64 . . . . 74.31 109.273 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 41.3 m-20 -46.62 139.87 4.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 73.53 109.322 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 -60.36 144.0 51.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 54.21 110.256 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.73 25.42 38.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 75.14 110.988 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -100.39 148.78 24.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 0.753 . . . . 75.21 109.3 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -118.55 137.54 52.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.611 1.194 . . . . 74.14 109.368 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.589 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 14.5 m-85 -126.33 148.25 49.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 74.0 110.958 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.471 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 71.2 tttt -131.36 147.36 52.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 1.113 . . . . 73.44 109.306 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 11.7 t -78.8 168.71 19.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 71.32 108.323 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.412 ' CG ' HG23 ' A' ' 34' ' ' VAL . 8.4 mm-40 -115.32 18.79 15.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 61.21 110.245 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.8 tp -142.46 -71.09 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 75.53 109.264 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.412 ' SG ' ' HB3' ' A' ' 14' ' ' GLN . 19.9 p -71.32 -11.33 60.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 74.21 108.221 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.23 40.13 74.1 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.452 1.095 . . . . 74.42 110.962 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.471 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 3.5 tt0 -84.46 141.29 30.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 0.786 . . . . 75.34 110.286 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' ' HG3' ' A' ' 14' ' ' GLN . 46.0 t -112.96 133.73 57.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 75.53 109.291 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.509 HG23 ' CE ' ' A' ' 33' ' ' MET . 14.2 m -143.34 163.26 16.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.585 1.178 . . . . 74.53 109.271 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.68 167.92 10.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 71.51 109.29 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.8 t -120.29 89.1 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 74.11 109.34 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.62 -39.59 77.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 74.44 109.324 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.9 tp10 -141.64 113.14 7.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 75.42 110.322 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -53.22 154.04 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.134 . . . . 74.42 110.306 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.402 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -119.3 -162.15 11.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.475 1.109 . . . . 54.02 110.983 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.65 -41.98 3.74 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.056 -0.817 . . . . 64.24 111.056 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -96.59 -171.13 34.53 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 75.15 111.027 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.7 t -102.98 154.98 18.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 0.766 . . . . 74.33 110.406 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.442 ' CB ' ' HE1' ' A' ' 33' ' ' MET . 11.7 mt -78.91 113.31 16.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.088 . . . . 70.34 109.317 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.498 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 2.9 t -99.91 144.82 11.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 73.33 109.25 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.446 ' N ' HG12 ' A' ' 27' ' ' VAL . 12.0 t -152.68 132.22 13.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 71.14 108.33 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 58.7 m 55.6 56.92 5.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 74.22 108.289 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 45.38 24.61 1.05 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 74.21 111.028 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -126.82 -172.51 2.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 72.12 110.306 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.5 p-10 -116.06 104.4 11.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 72.21 109.321 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.509 ' CE ' HG23 ' A' ' 16' ' ' VAL . 2.5 mtp -38.28 155.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.572 1.17 . . . . 75.44 110.987 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.412 HG23 ' CG ' ' A' ' 10' ' ' GLU . 3.8 t -107.36 163.85 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 75.32 109.271 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.589 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -120.19 136.27 54.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 75.34 109.378 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.465 ' O ' ' CE ' ' A' ' 35' ' ' LYS . 35.8 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.3 110.3 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.338 -0.616 . . . . 54.14 109.338 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' B' ' 1' ' ' ALA . 6.3 p-10 -38.8 129.66 1.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 73.51 109.296 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 53.2 tt0 -39.96 130.23 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 74.4 110.278 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 98.07 14.4 39.45 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.611 1.194 . . . . 71.04 111.04 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' B' ' 2' ' ' ASN . 3.9 m-20 -88.86 152.78 21.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 0.709 . . . . 63.32 109.276 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.423 HG21 ' CG ' ' B' ' 17' ' ' LYS . 7.3 t -122.87 139.2 50.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.427 1.079 . . . . 74.32 109.34 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.609 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.9 m-85 -125.96 134.7 51.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 74.44 111.015 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.461 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 56.3 tttt -129.66 151.32 50.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 75.32 109.329 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 7.2 t -92.15 172.45 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 72.15 108.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -120.33 4.89 10.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 75.11 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.407 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.5 tp -127.91 -65.93 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.14 109.268 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.407 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.4 p -72.0 -12.0 61.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 61.33 108.279 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.92 47.71 53.23 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.11 . . . . 61.22 110.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.461 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -100.1 134.78 42.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 0.736 . . . . 73.24 110.292 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 38.3 t -113.6 134.16 57.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 74.31 109.321 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.471 ' CG2' ' HE3' ' B' ' 33' ' ' MET . 15.9 m -142.81 163.74 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.535 1.147 . . . . 62.2 109.351 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.03 167.81 10.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.137 . . . . 73.13 109.257 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 38.9 t -123.13 91.07 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 65.33 109.35 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.46 -39.85 67.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 72.22 109.288 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 21' ' ' GLU . 0.3 OUTLIER -135.84 116.1 13.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 75.11 110.283 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 20' ' ' GLU . 40.9 mt-10 -39.58 160.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 71.31 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.421 ' HA3' ' NE2' ' A' ' 14' ' ' GLN . . . -143.81 138.34 8.01 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.495 1.122 . . . . 73.12 110.985 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.11 51.13 4.23 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.983 -0.847 . . . . 74.54 110.983 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.54 -159.95 9.86 Favored Glycine 0 CA--C 1.53 1.016 0 N-CA-C 111.028 -0.829 . . . . 74.13 111.028 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 8.2 m -119.39 142.06 48.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 73.32 110.447 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 81.2 mt -91.42 89.75 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 62.33 109.325 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.498 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.3 t -79.42 153.06 4.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 72.15 109.326 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.452 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.7 p -163.69 134.06 4.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 71.31 108.352 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.478 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.1 p 47.86 66.7 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 72.03 108.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.91 30.39 0.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.552 1.157 . . . . 53.55 111.007 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -136.28 -163.99 1.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 0.754 . . . . 64.01 110.253 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -131.04 105.91 8.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.579 1.175 . . . . 73.45 109.329 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.471 ' HE3' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -44.05 151.62 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 75.14 111.004 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -101.06 164.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 73.14 109.267 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.609 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.81 142.58 42.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 74.24 109.248 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.444 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 9.9 mm-40 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 75.11 110.325 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.334 -0.617 . . . . 52.45 109.334 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.404 ' O ' ' HB2' ' A' ' 5' ' ' ASP . 19.8 m-20 66.01 119.95 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.15 . . . . 65.11 109.289 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 -49.52 142.25 8.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 74.4 110.321 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 92.11 -2.84 75.97 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 74.42 110.971 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.419 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.5 m-20 -95.55 150.12 20.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 0.775 . . . . 75.31 109.296 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.4 t -112.93 141.31 28.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 73.33 109.336 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.618 ' CE1' ' HB3' ' A' ' 35' ' ' LYS . 8.1 m-85 -129.53 135.29 48.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 75.32 111.074 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.416 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 46.2 tttt -121.61 149.24 43.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 71.11 109.351 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.7 t -88.7 128.63 35.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.574 1.171 . . . . 72.44 108.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 69.1 mm-40 -87.55 34.64 0.71 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 74.35 110.297 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 36.9 mt -137.94 -78.78 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 73.51 109.324 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -69.43 -48.05 62.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 72.43 108.242 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.5 39.77 1.72 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.491 1.119 . . . . 65.24 111.002 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.4 ' HG2' ' O ' ' B' ' 20' ' ' GLU . 1.1 tt0 -96.79 131.73 43.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 0.798 . . . . 73.44 110.31 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.41 ' HB ' ' HB3' ' B' ' 20' ' ' GLU . 17.3 t -111.9 133.84 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 72.12 109.366 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.569 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 15.5 m -141.73 162.71 20.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 75.35 109.375 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.545 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -112.71 163.1 14.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.603 1.189 . . . . 73.33 109.334 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 79.0 t -105.03 89.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 75.25 109.278 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -40.88 64.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 71.34 109.32 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 24.0 tp10 -139.96 107.22 5.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 75.35 110.291 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 -57.83 146.92 30.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 74.45 110.283 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -121.31 -160.03 10.9 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.513 1.133 . . . . 63.42 110.981 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.42 -39.3 4.79 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.035 -0.826 . . . . 71.45 111.035 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -87.4 -171.37 47.2 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.029 -0.828 . . . . 72.0 111.029 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -116.14 153.45 31.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 0.793 . . . . 73.32 110.432 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.545 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 4.0 mt -68.52 118.02 11.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 74.02 109.299 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.411 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 25.0 t -110.8 148.65 14.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 75.04 109.376 179.924 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.2 t -164.0 126.88 2.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 73.32 108.277 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 42.1 m 58.43 50.33 9.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 72.03 108.324 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.5 23.81 4.92 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.536 1.147 . . . . 62.2 110.945 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 33.1 tt0 -124.69 157.17 36.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 0.753 . . . . 74.11 110.304 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.451 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.5 m-20 -91.33 99.7 12.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 70.11 109.261 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.468 ' HE2' ' CD2' ' B' ' 26' ' ' LEU . 1.4 mtm -37.27 133.89 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 72.32 110.978 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.455 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.3 t -90.77 164.64 2.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 62.4 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.618 ' HB3' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.81 139.54 48.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 75.22 109.277 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.416 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 26.3 mm-40 . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 73.1 110.315 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.3 -0.63 . . . . 73.42 109.3 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.446 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 3.8 p-10 -97.12 138.84 34.0 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.59 1.181 . . . . 63.12 109.361 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' B' ' 2' ' ' ASN . 39.5 tt0 -37.47 140.94 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 73.42 110.3 -179.909 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 84.35 8.06 83.98 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.499 1.124 . . . . 62.4 111.033 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.446 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 17.9 m-20 -92.33 147.48 22.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.459 0.74 . . . . 73.21 109.358 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.448 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -121.11 136.57 57.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 72.03 109.369 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -119.89 141.79 49.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 72.1 111.062 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.468 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 26.4 tttt -134.89 151.41 50.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 74.23 109.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.403 ' HB2' ' HG3' ' B' ' 33' ' ' MET . 21.4 t -95.84 168.08 10.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.434 1.084 . . . . 51.0 108.263 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -110.48 -4.5 15.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 63.11 110.324 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.496 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.2 -77.87 0.58 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 74.55 109.296 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 27.4 p -62.2 -18.78 62.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 63.32 108.3 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.95 32.03 80.61 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 63.34 111.034 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.545 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.0 tt0 -83.98 135.03 34.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 71.42 110.322 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 20.2 t -121.46 134.66 64.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 75.42 109.322 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.583 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 12.9 m -140.97 163.57 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 74.5 109.313 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.569 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -110.27 160.48 16.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.417 1.073 . . . . 74.43 109.269 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.485 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 73.4 t -105.7 87.63 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 70.01 109.273 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.13 -42.76 75.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 71.21 109.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.41 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 6.6 tp10 -133.64 115.41 14.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 74.24 110.272 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.7 mt-10 -49.55 157.19 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 70.41 110.289 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.93 167.0 29.95 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.496 1.122 . . . . 72.31 111.036 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.98 52.77 0.66 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.829 . . . . 41.12 111.029 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -138.93 -147.41 5.12 Favored Glycine 0 CA--C 1.531 1.049 0 N-CA-C 111.014 -0.834 . . . . 73.22 111.014 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.402 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 7.3 m -133.69 142.55 48.07 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.552 0.795 . . . . 65.03 110.388 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.468 ' CD2' ' HE2' ' A' ' 33' ' ' MET . 42.3 mt -100.11 88.28 3.69 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.477 1.11 . . . . 71.4 109.355 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.445 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.5 t -80.21 160.42 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 73.34 109.34 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.576 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 17.6 p -174.01 138.0 0.59 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 74.2 108.263 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.496 ' SG ' ' CD1' ' B' ' 11' ' ' LEU . 27.0 p 46.41 64.62 1.44 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 51.41 108.265 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.47 33.28 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.518 1.136 . . . . 73.12 111.026 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.418 ' O ' HG12 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -141.08 -163.73 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.754 . . . . 72.12 110.345 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.402 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.2 OUTLIER -130.25 107.18 9.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.42 1.075 . . . . 64.04 109.299 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.583 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 1.4 ttp -44.44 155.77 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 64.0 110.983 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -104.54 161.4 4.74 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.577 1.173 . . . . 64.2 109.289 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.57 147.31 34.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 74.33 109.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.468 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 7.6 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 73.55 110.325 179.923 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.471 ' CB ' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.343 -0.614 . . . . 60.5 109.343 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -121.41 142.15 50.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 71.21 109.28 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 54.9 tt0 -46.9 108.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.567 1.167 . . . . 74.02 110.33 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.429 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 109.6 22.87 6.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.531 1.145 . . . . 54.54 110.998 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.01 149.05 26.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.756 . . . . 73.32 109.275 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -115.39 136.59 51.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.02 109.274 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.595 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 22.7 m-85 -125.5 140.42 52.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 65.42 111.003 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.428 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 77.5 tttt -124.45 159.25 30.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 75.32 109.316 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.2 t -101.45 127.68 48.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 74.11 108.327 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 73.7 mm-40 -87.4 35.88 0.73 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 74.21 110.234 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 61.8 mt -138.83 -77.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 75.05 109.273 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -70.53 -47.32 60.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 74.51 108.275 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.02 39.85 1.92 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.397 1.061 . . . . 73.14 110.99 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -98.43 138.85 35.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 0.724 . . . . 75.13 110.247 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 60.4 t -118.77 135.5 58.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 73.45 109.306 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.503 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 11.6 m -140.93 163.95 21.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 74.23 109.338 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -113.3 163.3 15.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 72.33 109.323 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.409 ' C ' ' HE2' ' A' ' 17' ' ' LYS . 76.9 t -106.43 86.31 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 63.32 109.292 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.84 -42.45 85.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.427 1.079 . . . . 74.31 109.326 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.5 mt-10 -143.42 117.77 9.64 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 74.13 110.294 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 30.0 tt0 -66.53 146.31 54.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 64.32 110.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -136.51 170.34 23.39 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.469 1.106 . . . . 73.15 111.028 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.29 47.84 3.91 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.046 -0.822 . . . . 75.23 111.046 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.96 163.78 30.6 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.042 -0.823 . . . . 51.41 111.042 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -106.23 141.88 36.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 65.01 110.399 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.424 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.4 mt -79.28 110.32 14.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 75.34 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.03 144.5 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 74.44 109.308 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.8 t -156.65 127.74 6.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 63.5 108.237 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.5 m 58.92 46.69 13.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 65.31 108.264 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.1 26.77 20.86 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.57 1.169 . . . . 55.05 110.972 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.479 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 32.0 tt0 -129.33 161.28 30.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 0.772 . . . . 54.52 110.345 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.479 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.4 OUTLIER -92.23 100.45 13.05 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 63.13 109.338 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.476 ' CE ' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -37.41 132.63 0.79 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 75.3 111.005 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.64 159.53 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.563 1.165 . . . . 74.32 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -112.25 127.35 55.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 75.14 109.29 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.444 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 51.4 mm-40 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 71.34 110.34 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.264 -0.643 . . . . 65.44 109.264 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.401 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 10.1 p-10 -49.49 134.48 19.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 71.4 109.313 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 16.9 tt0 -40.44 143.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 75.13 110.235 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 86.13 18.47 59.23 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.51 1.131 . . . . 74.22 110.939 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.401 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 42.7 m-20 -90.72 148.26 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 0.791 . . . . 44.5 109.29 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -118.71 140.23 43.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 73.54 109.246 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.595 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.0 m-85 -131.49 128.29 39.09 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.538 1.149 . . . . 74.01 110.979 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.464 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 12.1 tttt -126.95 161.43 28.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 72.03 109.301 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 26.4 t -102.39 167.81 9.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 64.05 108.322 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -107.58 -15.73 14.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 75.42 110.297 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 6.7 mt -99.48 -76.7 0.54 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.48 1.113 . . . . 74.53 109.376 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 p -61.58 -29.21 69.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 1.09 . . . . 74.52 108.32 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.15 23.23 78.03 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 74.03 111.07 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.464 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.7 tt0 -75.45 136.15 40.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 0.779 . . . . 74.54 110.265 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 43.1 t -118.35 134.46 61.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 74.43 109.294 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.505 HG22 ' CE ' ' B' ' 33' ' ' MET . 11.4 m -141.18 163.39 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 74.24 109.288 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.503 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.22 160.16 17.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 72.2 109.297 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.448 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 15.5 t -104.97 86.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 74.42 109.335 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.2 -41.6 89.96 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 74.35 109.279 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.18 104.48 4.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 71.43 110.322 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.6 pt-20 -56.12 153.3 9.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 72.41 110.275 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.36 -163.75 9.81 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 64.11 110.973 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.28 54.83 0.62 Allowed Glycine 0 CA--C 1.529 0.924 0 N-CA-C 110.953 -0.859 . . . . 64.42 110.953 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -142.1 -159.97 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.061 -0.815 . . . . 61.31 111.061 179.907 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.418 HG21 ' N ' ' B' ' 26' ' ' LEU . 2.2 m -131.49 150.37 52.18 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 0.783 . . . . 62.31 110.432 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.418 ' N ' HG21 ' B' ' 25' ' ' THR . 16.7 mt -103.17 85.7 2.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 73.44 109.331 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 24.6 t -80.62 153.76 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 75.3 109.286 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.482 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 17.9 p -172.32 129.89 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 64.1 108.325 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.482 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.8 p 47.9 66.71 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 73.33 108.368 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.418 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 32.05 0.04 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.518 1.136 . . . . 71.53 111.012 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' B' ' 29' ' ' CYS . 12.0 tt0 -145.27 136.19 24.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 0.783 . . . . 73.52 110.308 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.455 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.4 m-20 -79.31 99.12 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 75.13 109.252 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.505 ' CE ' HG22 ' B' ' 16' ' ' VAL . 6.6 ttm -31.47 130.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 70.2 111.048 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.405 ' O ' ' O ' ' B' ' 8' ' ' LYS . 3.6 t -82.45 161.32 3.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.401 1.063 . . . . 62.54 109.241 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.595 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.97 148.76 29.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 74.01 109.292 179.943 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.454 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 8.4 mm-40 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 73.12 110.346 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.566 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.318 -0.623 . . . . 75.03 109.318 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.451 ' N ' ' OE2' ' A' ' 21' ' ' GLU . 4.7 m120 40.59 90.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 1.153 . . . . 73.21 109.307 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -44.21 135.1 4.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 73.13 110.238 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.543 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 88.42 13.24 63.75 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.476 1.11 . . . . 54.51 111.005 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -104.66 149.19 25.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 73.03 109.235 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 40.6 t -109.59 144.21 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 71.33 109.278 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.595 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.2 m-85 -124.98 144.91 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 73.12 111.036 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.483 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 11.2 ttpt -126.62 134.83 50.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 72.41 109.351 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.486 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 49.8 t -57.08 -31.5 65.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 73.32 108.27 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.486 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 5.7 mm-40 70.09 2.83 4.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 71.14 110.274 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.494 HD22 ' CB ' ' A' ' 29' ' ' CYS . 12.2 tp -123.19 -83.86 0.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 75.33 109.338 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.47 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 29.1 p -57.64 -32.11 66.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 75.41 108.333 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.76 36.23 4.6 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.532 1.145 . . . . 64.12 110.989 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.473 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.6 tt0 -95.3 133.86 38.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 0.739 . . . . 75.44 110.321 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.483 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 65.9 t -118.84 134.07 63.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 74.14 109.316 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.507 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 15.5 m -139.73 164.43 23.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 72.14 109.283 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.543 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.0 OUTLIER -115.1 162.25 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 74.24 109.293 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.482 ' HA ' HG13 ' B' ' 16' ' ' VAL . 71.1 t -103.16 88.35 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 63.51 109.314 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.04 -43.69 74.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 74.1 109.334 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -147.69 136.42 21.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 74.14 110.251 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.451 ' OE2' ' N ' ' A' ' 2' ' ' ASN . 46.4 mt-10 -77.77 156.97 30.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 73.12 110.368 179.906 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -150.97 -175.08 22.53 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.581 1.176 . . . . 74.11 111.004 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.88 45.92 1.94 Allowed Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.985 -0.846 . . . . 63.42 110.985 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -149.56 167.75 29.76 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.984 -0.846 . . . . 75.52 110.984 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.4 m -113.84 144.0 43.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 71.12 110.461 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.43 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 56.3 mt -73.78 113.85 11.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 74.42 109.302 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.9 t -112.37 140.6 31.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.422 1.076 . . . . 73.14 109.316 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.425 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 13.4 t -152.58 126.78 9.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 75.04 108.279 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.494 ' CB ' HD22 ' A' ' 11' ' ' LEU . 36.3 m 58.44 55.13 5.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 72.42 108.331 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.51 22.14 1.57 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.483 1.114 . . . . 74.51 111.033 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 30.8 tt0 -122.15 164.25 18.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 64.11 110.366 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.512 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -98.21 99.0 10.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 73.23 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.461 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 16.9 mtp -33.47 143.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 70.11 111.05 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.48 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -96.16 161.08 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.443 1.089 . . . . 75.44 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.79 135.18 50.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.15 . . . . 75.35 109.323 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 61.54 110.341 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.424 ' O ' ' OD2' ' B' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.361 -0.607 . . . . 75.42 109.361 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.404 ' O ' ' HB2' ' B' ' 5' ' ' ASP . 1.0 OUTLIER 69.07 114.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 74.23 109.349 -179.902 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' B' ' 4' ' ' GLY . 45.3 tt0 -60.33 160.0 9.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 75.53 110.24 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' B' ' 3' ' ' GLU . . . 76.98 9.11 86.89 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.477 1.11 . . . . 73.24 110.967 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.424 ' OD2' ' O ' ' B' ' 1' ' ' ALA . 0.5 OUTLIER -89.68 158.13 17.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 0.754 . . . . 72.13 109.289 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.406 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -125.15 137.72 56.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 74.02 109.256 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.639 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.5 m-85 -129.57 126.19 37.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 74.53 111.028 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.485 ' CG ' ' N ' ' B' ' 9' ' ' CYS . 31.2 tttt -124.04 163.68 20.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 74.5 109.333 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.485 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 29.0 t -105.93 167.5 9.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 64.23 108.26 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -108.82 -16.13 14.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 74.23 110.251 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.406 ' HB2' ' SG ' ' B' ' 29' ' ' CYS . 8.6 mt -97.63 -76.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 70.33 109.296 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -62.75 -27.89 69.59 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 53.23 108.306 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 72.02 27.2 70.82 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.475 1.109 . . . . 32.33 110.991 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.439 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -82.13 135.68 35.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 0.727 . . . . 75.52 110.323 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.429 ' N ' ' HG2' ' B' ' 14' ' ' GLN . 28.0 t -118.13 138.14 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 71.53 109.358 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.559 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 17.0 m -144.83 162.76 13.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 73.14 109.281 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.507 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.6 ttmt -108.64 159.31 16.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 75.15 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 54.9 t -108.03 85.29 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 72.34 109.303 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.03 -40.72 78.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 74.32 109.314 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -140.5 113.32 8.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 75.22 110.23 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.411 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 12.8 pt-20 -46.49 153.09 0.39 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 74.21 110.287 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.473 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -114.71 -148.26 9.56 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.542 1.151 . . . . 70.33 111.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -126.88 -52.46 0.15 Allowed Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.928 -0.869 . . . . 71.33 110.928 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.49 -136.73 1.12 Allowed Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.036 -0.826 . . . . 53.05 111.036 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.5 m -132.43 153.51 50.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 0.779 . . . . 63.45 110.396 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 13.1 mt -87.28 92.67 9.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 72.51 109.297 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.425 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 10.1 t -80.27 159.43 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 62.14 109.265 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.495 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.9 p -177.21 128.59 0.16 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 74.24 108.3 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.5 p 49.44 65.33 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 51.31 108.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.76 29.51 0.05 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.508 1.13 . . . . 72.51 110.953 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' B' ' 29' ' ' CYS . 16.6 tt0 -142.5 140.23 31.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 0.75 . . . . 70.0 110.376 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.469 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.2 p30 -81.46 100.12 9.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 64.42 109.298 -179.913 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.559 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.2 OUTLIER -31.72 129.47 0.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 75.12 110.975 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.9 t -82.43 162.15 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 74.13 109.306 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.639 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.34 150.87 28.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 74.4 109.216 -179.933 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 5.4 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 71.43 110.382 179.889 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.321 -0.622 . . . . 63.11 109.321 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 11.0 p-10 -57.77 134.47 56.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.429 1.081 . . . . 64.34 109.301 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -42.88 131.79 4.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 70.32 110.3 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.34 14.1 36.65 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.419 1.075 . . . . 74.33 110.996 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -104.01 148.99 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 0.775 . . . . 75.42 109.322 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.408 HG12 ' HG3' ' A' ' 36' ' ' GLN . 2.9 t -116.67 136.8 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 74.04 109.293 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.589 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 8.7 m-85 -125.1 135.45 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 73.33 111.034 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.427 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 36.4 tttt -107.98 163.22 13.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 73.24 109.341 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 40.8 t -83.04 -24.7 32.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 75.12 108.286 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.478 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 5.4 mm-40 64.81 8.64 4.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 71.14 110.261 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.486 ' CD1' ' OE1' ' A' ' 31' ' ' GLU . 60.2 mt -129.84 -87.02 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 70.05 109.229 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -59.08 -29.33 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 73.12 108.304 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.92 35.17 5.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.125 . . . . 75.41 110.941 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.468 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.3 tt0 -90.8 131.75 36.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 0.766 . . . . 73.0 110.241 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 39.4 t -118.28 132.28 68.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 72.31 109.296 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.502 ' CG2' ' HE2' ' A' ' 33' ' ' MET . 13.6 m -140.08 164.07 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 62.12 109.375 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.526 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -116.47 152.69 33.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 74.2 109.325 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.0 t -101.18 85.32 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 75.44 109.31 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.414 ' CD1' ' OE1' ' A' ' 20' ' ' GLU . 3.1 tm? -64.82 -43.04 94.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 74.42 109.33 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.414 ' OE1' ' CD1' ' A' ' 19' ' ' LEU . 0.9 OUTLIER -143.61 108.08 4.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.138 . . . . 62.31 110.287 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -52.92 154.3 2.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 74.11 110.287 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.26 -142.67 6.31 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.562 1.164 . . . . 70.14 110.996 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.57 -42.36 0.96 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.992 -0.843 . . . . 74.32 110.992 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -83.76 -170.53 46.62 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 111.018 -0.833 . . . . 62.43 111.018 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.466 HG22 ' N ' ' A' ' 26' ' ' LEU . 1.0 OUTLIER -116.02 145.24 43.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 72.51 110.396 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.466 ' N ' HG22 ' A' ' 25' ' ' THR . 10.9 mt -70.35 125.13 25.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 75.34 109.318 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.409 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 10.1 t -119.2 149.25 21.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 72.3 109.28 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.1 t -157.06 130.04 7.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 72.43 108.297 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.2 m 58.33 43.09 20.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 52.02 108.263 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 55.82 29.16 54.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.538 1.149 . . . . 71.12 111.042 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.486 ' OE1' ' CD1' ' A' ' 11' ' ' LEU . 16.0 tt0 -130.43 153.25 48.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 0.791 . . . . 71.12 110.321 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -82.95 101.36 11.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 75.02 109.3 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.502 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 19.8 mtp -40.93 130.01 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 73.43 111.022 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.478 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 10.6 t -88.01 164.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 72.24 109.314 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.589 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 139.72 47.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 75.14 109.236 -179.925 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.416 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 22.2 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 72.33 110.277 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.376 0 N-CA-C 109.319 -0.623 . . . . 53.33 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.528 ' O ' ' CG1' ' B' ' 18' ' ' VAL . 13.7 m120 -163.11 132.84 4.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 75.1 109.279 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 27.1 tt0 -74.14 140.6 45.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 63.12 110.319 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.81 14.96 63.88 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.525 1.141 . . . . 74.53 111.039 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.523 ' OD2' ' CB ' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -103.79 155.6 18.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 74.24 109.313 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.526 HG13 ' N ' ' B' ' 7' ' ' TYR . 38.0 t -117.78 143.13 29.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 75.04 109.311 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.8 m-85 -125.78 132.55 52.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.09 . . . . 73.34 110.976 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.449 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 10.9 tttt -127.4 147.63 50.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 75.3 109.36 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.407 ' O ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -90.72 171.0 9.66 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.437 1.086 . . . . 74.42 108.305 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -120.32 8.75 10.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.147 . . . . 75.42 110.348 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.415 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.1 tp -130.97 -66.27 0.75 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 73.31 109.301 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.415 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 17.5 p -70.71 -15.24 62.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.34 108.291 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 56.09 47.97 77.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.536 1.148 . . . . 43.43 111.009 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.449 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.2 tt0 -102.6 133.77 47.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 0.781 . . . . 74.01 110.335 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.416 ' O ' HG12 ' B' ' 16' ' ' VAL . 58.8 t -118.0 127.65 75.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 63.31 109.302 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.526 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 22.7 m -139.29 163.41 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 74.22 109.335 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.477 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -113.55 161.75 17.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 74.43 109.245 -179.907 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.528 ' CG1' ' O ' ' B' ' 2' ' ' ASN . 78.8 t -112.18 87.05 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.102 . . . . 64.5 109.267 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.426 ' N ' ' HD2' ' B' ' 17' ' ' LYS . 0.4 OUTLIER -68.11 -40.01 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.601 1.188 . . . . 71.43 109.272 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 16.1 tp10 -136.1 114.7 11.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 72.35 110.323 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 -40.11 154.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 75.4 110.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.468 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.8 170.66 19.27 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.485 1.115 . . . . 54.32 110.958 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.95 -55.91 2.43 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.04 -0.824 . . . . 75.13 111.04 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.53 -153.28 4.9 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.016 -0.834 . . . . 61.55 111.016 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -115.96 156.29 26.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.524 0.779 . . . . 71.53 110.41 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.426 HD22 ' NE2' ' A' ' 14' ' ' GLN . 6.8 mt -79.66 89.02 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.068 . . . . 74.01 109.313 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.471 HG11 ' N ' ' B' ' 28' ' ' CYS . 8.9 t -79.02 148.99 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 75.23 109.291 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.471 ' N ' HG11 ' B' ' 27' ' ' VAL . 19.8 p -161.44 135.86 7.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.146 . . . . 71.11 108.309 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.466 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.5 p 47.31 69.26 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 74.21 108.258 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 35.57 33.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 53.45 110.979 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -138.22 -164.85 1.7 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.777 . . . . 75.41 110.308 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -132.36 100.4 4.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 70.11 109.283 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.486 ' CE ' HG21 ' B' ' 16' ' ' VAL . 6.7 ttm -39.23 158.22 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 73.51 111.049 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -103.8 162.78 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 74.41 109.269 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.577 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.17 143.24 38.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.604 1.19 . . . . 73.41 109.298 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.7 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 71.23 110.364 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.429 ' N ' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.329 -0.619 . . . . 65.45 109.329 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.411 ' OD1' ' OD2' ' A' ' 5' ' ' ASP . 0.1 OUTLIER 39.77 89.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 63.22 109.294 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.405 ' OE2' ' O ' ' A' ' 19' ' ' LEU . 43.2 tt0 -38.59 147.19 0.06 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 73.2 110.345 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.41 -1.33 69.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 71.21 111.024 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.411 ' OD2' ' OD1' ' A' ' 2' ' ' ASN . 1.0 OUTLIER -96.36 154.4 17.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 0.743 . . . . 55.55 109.291 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.482 HG12 ' N ' ' A' ' 7' ' ' TYR . 24.5 t -115.78 142.48 28.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 71.24 109.376 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.593 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.6 m-85 -123.53 140.77 52.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 73.14 111.036 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.448 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 6.5 tttt -120.45 127.92 52.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 75.42 109.321 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.5 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 48.6 t -52.36 -38.85 59.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.618 1.199 . . . . 61.04 108.372 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.5 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 16.6 mm-40 71.68 3.57 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 74.43 110.327 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.503 ' CD2' ' OE1' ' A' ' 31' ' ' GLU . 10.6 tp -118.6 -78.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 73.32 109.255 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.467 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 28.1 p -67.02 -31.41 71.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 71.53 108.307 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.53 34.97 4.25 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 74.45 111.031 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.478 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.9 tt0 -97.23 138.35 34.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 0.806 . . . . 75.43 110.274 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.448 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 89.7 t -123.84 133.83 68.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 71.4 109.324 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.475 HG22 ' CE ' ' A' ' 33' ' ' MET . 16.3 m -140.64 163.51 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 74.31 109.281 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.525 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -115.46 155.22 27.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.177 . . . . 75.55 109.336 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.414 ' H ' ' HG2' ' A' ' 17' ' ' LYS . 83.0 t -102.04 88.37 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 71.12 109.321 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.405 ' O ' ' OE2' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -71.79 -42.76 66.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 75.32 109.241 -179.924 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.401 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 3.7 tp10 -137.73 121.34 17.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 74.04 110.306 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 17.1 tt0 -48.92 148.21 2.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 74.4 110.358 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.466 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -114.43 -163.97 14.75 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.534 1.146 . . . . 61.35 111.033 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.98 -55.77 0.64 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.988 -0.845 . . . . 73.24 110.988 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.5 -164.8 35.51 Favored Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.972 -0.851 . . . . 54.44 110.972 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 m -99.61 148.46 24.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 73.43 110.433 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.469 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 27.7 mt -74.66 107.34 6.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 74.45 109.297 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.482 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 55.3 t -103.77 144.08 14.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 74.44 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.488 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 35.1 t -146.7 136.92 23.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 75.54 108.369 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.475 ' C ' ' O ' ' A' ' 28' ' ' CYS . 23.7 p 35.36 69.45 0.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 75.14 108.293 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.24 52.17 2.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 72.34 111.089 -179.894 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.503 ' OE1' ' CD2' ' A' ' 11' ' ' LEU . 29.7 tt0 -153.35 165.0 37.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.444 0.731 . . . . 53.24 110.313 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.499 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.4 OUTLIER -103.07 98.08 8.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.099 . . . . 74.52 109.336 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.475 ' CE ' HG22 ' A' ' 16' ' ' VAL . 6.6 mtm -38.46 158.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.17 . . . . 61.12 110.992 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.484 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 9.2 t -112.08 164.67 7.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 73.13 109.272 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.86 139.03 48.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 74.01 109.347 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 17.9 mm-40 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.469 1.105 . . . . 73.22 110.273 -179.94 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.308 -0.627 . . . . 70.4 109.308 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.447 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 60.0 m-80 -86.96 136.99 32.74 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.52 1.137 . . . . 74.42 109.321 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 53.8 tt0 -45.97 138.52 4.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 75.15 110.315 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 86.26 12.85 69.61 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.551 1.157 . . . . 50.11 111.002 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' B' ' 2' ' ' ASN . 3.1 m-20 -90.75 155.19 18.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 0.777 . . . . 74.44 109.21 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.0 t -121.3 141.48 41.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 75.33 109.303 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.581 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.8 m-85 -127.61 136.39 51.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 75.2 110.96 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.454 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 6.5 tttt -132.55 145.59 51.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 72.21 109.225 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.419 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 12.2 t -87.22 169.38 12.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 73.14 108.321 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -118.0 9.63 12.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 73.31 110.29 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.9 tp -130.69 -68.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.389 1.056 . . . . 64.51 109.256 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.0 p -69.26 -17.55 63.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 74.2 108.221 -179.88 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 58.96 45.13 95.6 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.444 1.09 . . . . 71.12 111.017 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.466 ' HB2' ' CA ' ' A' ' 22' ' ' GLY . 2.2 tt0 -99.19 136.73 38.72 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.513 0.772 . . . . 74.44 110.336 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.405 ' C ' HG13 ' B' ' 16' ' ' VAL . 15.5 t -117.32 132.19 67.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 73.42 109.325 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.525 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 19.3 m -143.1 163.03 16.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 74.11 109.307 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.427 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -110.81 162.7 14.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 74.53 109.265 -179.922 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 53.2 t -112.98 86.7 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 73.51 109.292 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -38.57 75.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.606 1.191 . . . . 73.13 109.284 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.0 mt-10 -143.15 117.63 9.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 74.13 110.304 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.417 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 40.7 tt0 -47.42 157.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 74.45 110.288 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.478 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -124.0 172.57 16.55 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.452 1.095 . . . . 72.51 111.017 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.89 23.96 28.0 Favored Glycine 0 CA--C 1.529 0.932 0 N-CA-C 111.0 -0.84 . . . . 62.01 111.0 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.91 -150.85 5.34 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.957 -0.857 . . . . 64.43 110.957 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.422 HG23 ' N ' ' B' ' 26' ' ' LEU . 31.6 m -119.07 149.15 42.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.428 0.723 . . . . 71.25 110.423 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.422 ' N ' HG23 ' B' ' 25' ' ' THR . 54.2 mt -87.07 87.8 7.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 72.15 109.305 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.482 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.9 t -83.72 153.72 3.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 72.44 109.255 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.455 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 20.1 p -165.85 137.1 3.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 50.54 108.309 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.455 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.1 p 47.16 67.3 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 74.41 108.327 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.01 34.34 0.07 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.471 1.107 . . . . 75.11 111.047 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.426 ' O ' HG12 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.2 -166.39 2.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 0.783 . . . . 74.23 110.256 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.412 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 13.9 t0 -130.14 106.81 8.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 74.42 109.319 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.467 ' SD ' HG21 ' B' ' 16' ' ' VAL . 6.3 ttm -48.69 159.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 74.32 111.041 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.5 t -108.94 162.96 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.448 1.093 . . . . 71.13 109.32 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.581 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.87 141.06 41.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 73.45 109.296 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.434 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 18.3 mm-40 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 65.41 110.243 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.307 -0.627 . . . . 62.31 109.307 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 91.8 m-20 -47.89 141.92 5.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 65.13 109.269 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 -72.55 131.62 42.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 72.53 110.292 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.59 16.37 46.17 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.547 1.154 . . . . 72.22 110.998 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -98.7 146.02 26.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 0.774 . . . . 72.31 109.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.3 t -110.92 143.45 20.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 74.21 109.255 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 10.9 m-85 -126.64 139.88 52.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 72.34 110.983 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.428 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 67.5 tttt -127.2 148.07 50.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 74.03 109.339 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -86.23 160.88 19.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 70.35 108.271 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.432 ' O ' ' CD2' ' A' ' 11' ' ' LEU . 9.9 mm-40 -115.64 24.79 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 74.24 110.275 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.466 ' CD1' ' HG3' ' A' ' 31' ' ' GLU . 15.8 mt -132.96 -77.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 73.32 109.319 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.6 p -69.61 -45.28 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 55.31 108.277 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.02 32.33 4.1 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.539 1.149 . . . . 71.34 111.01 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.474 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 1.2 tt0 -84.84 138.7 32.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 0.769 . . . . 72.32 110.316 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.495 ' CG2' ' OE2' ' B' ' 20' ' ' GLU . 89.0 t -122.39 137.04 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 73.53 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.544 ' CG2' ' CE ' ' A' ' 33' ' ' MET . 14.3 m -143.43 162.46 16.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 74.24 109.305 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.6 OUTLIER -108.64 163.55 13.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 74.52 109.313 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 42.4 t -112.81 87.37 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 74.44 109.321 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -71.03 -41.25 71.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 73.22 109.361 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -144.84 112.87 6.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 73.23 110.256 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -46.65 154.91 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 74.32 110.212 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.442 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -114.44 -154.06 10.87 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.447 1.092 . . . . 35.35 111.059 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.2 -53.12 0.8 Allowed Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.965 -0.854 . . . . 62.55 110.965 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.52 -170.32 42.1 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.036 -0.825 . . . . 72.24 111.036 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.8 t -93.77 153.94 18.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.52 0.777 . . . . 75.1 110.385 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.418 HD23 ' NE2' ' B' ' 14' ' ' GLN . 48.6 mt -81.96 111.39 18.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 70.42 109.309 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.507 ' CG1' ' O ' ' A' ' 31' ' ' GLU . 24.8 t -99.24 139.39 21.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 74.42 109.21 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.458 ' N ' HG13 ' A' ' 27' ' ' VAL . 49.8 t -137.84 133.03 33.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.432 1.083 . . . . 75.44 108.324 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.416 ' C ' ' O ' ' A' ' 28' ' ' CYS . 9.5 p 40.69 74.33 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 74.33 108.321 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 36.75 41.25 0.56 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.547 1.154 . . . . 74.13 110.995 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.507 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -145.41 -167.19 2.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 0.738 . . . . 71.2 110.283 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 10.3 m-20 -128.02 111.37 13.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.585 1.178 . . . . 75.12 109.265 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.544 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 4.5 mtm -44.93 164.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 74.12 111.018 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 4.7 t -115.03 160.0 14.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 64.43 109.345 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.32 132.63 53.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.13 109.315 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.428 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 30.6 mm-40 . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 73.4 110.285 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.4 ' HB2' ' CG2' ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.307 -0.627 . . . . 72.24 109.307 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -71.93 147.68 46.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 61.23 109.324 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 42.6 tt0 -49.16 120.86 4.29 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 62.33 110.343 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.526 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . 102.47 10.05 39.52 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.571 1.169 . . . . 74.41 111.029 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -87.9 152.11 22.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 0.79 . . . . 74.55 109.317 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -120.07 136.75 56.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 72.23 109.308 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.556 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 6.1 m-85 -129.69 128.74 43.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.147 . . . . 74.04 111.009 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.554 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 5.5 ttpp -126.62 161.24 28.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 73.43 109.239 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.446 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 7.4 t -95.85 172.64 7.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 74.35 108.336 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 10.0 mm-40 -118.61 10.26 12.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 73.25 110.357 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 4.6 tp -136.85 -68.0 0.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 73.21 109.304 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 15.6 p -66.71 -12.1 57.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 73.32 108.323 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 52.71 45.09 60.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 72.3 111.033 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.554 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.0 tt0 -95.38 137.09 34.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 0.778 . . . . 75.05 110.303 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.486 HG23 ' CD ' ' B' ' 8' ' ' LYS . 91.0 t -118.21 132.77 67.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 75.45 109.335 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.519 HG21 ' SD ' ' B' ' 33' ' ' MET . 9.8 m -140.66 163.4 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 75.04 109.313 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.526 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 1.6 tttt -110.06 167.93 9.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 74.42 109.314 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.4 ' CG2' ' HB2' ' B' ' 1' ' ' ALA . 48.6 t -115.16 89.08 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.457 1.098 . . . . 74.12 109.271 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.414 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -72.03 -41.31 67.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 71.14 109.402 179.908 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.495 ' OE2' ' CG2' ' A' ' 15' ' ' VAL . 5.4 mt-10 -140.81 128.88 22.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 74.32 110.26 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -44.07 162.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.397 1.06 . . . . 74.35 110.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.457 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -143.9 130.58 4.08 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.504 1.128 . . . . 74.32 110.925 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.81 40.47 3.03 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.016 -0.833 . . . . 64.24 111.016 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.78 -153.23 5.81 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.939 -0.864 . . . . 64.13 110.939 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 7.3 m -123.43 142.71 50.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 0.762 . . . . 65.01 110.361 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 24.7 mt -94.8 88.81 5.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 70.1 109.329 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -87.72 153.44 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 72.35 109.301 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.458 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.8 p -170.34 131.67 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 64.22 108.272 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.17 65.37 1.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 72.5 108.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.422 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 35.19 0.1 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.466 1.104 . . . . 71.35 111.034 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -147.76 133.03 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.796 . . . . 74.24 110.352 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -77.2 100.53 5.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 75.25 109.281 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.519 ' SD ' HG21 ' B' ' 16' ' ' VAL . 5.8 ttm -42.38 133.76 3.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 1.167 . . . . 71.5 111.033 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 6.0 t -89.46 161.08 2.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 75.04 109.29 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -103.48 146.44 28.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.23 109.292 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.454 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 12.3 mm-40 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 64.21 110.301 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.409 ' O ' ' OE1' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.322 -0.622 . . . . 55.0 109.322 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.567 ' O ' ' C ' ' A' ' 3' ' ' GLU . 9.2 p30 -84.87 123.87 30.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 73.22 109.319 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.567 ' C ' ' O ' ' A' ' 2' ' ' ASN . 33.7 tt0 -23.88 132.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 74.23 110.337 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.42 10.31 44.89 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.508 1.13 . . . . 62.53 111.004 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.446 ' CG ' ' O ' ' A' ' 2' ' ' ASN . 5.5 m-20 -86.12 128.61 34.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 0.782 . . . . 72.55 109.269 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.3 t -105.84 132.97 51.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 70.44 109.218 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.577 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.9 m-85 -123.43 156.81 34.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 74.52 111.027 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.467 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 84.5 tttt -144.97 146.16 31.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 74.14 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 5.4 t -80.86 155.85 26.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 73.44 108.296 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.8 mm-40 -106.24 23.85 13.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 75.44 110.359 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.463 ' CD2' ' HB3' ' A' ' 29' ' ' CYS . 3.2 tp -144.94 -69.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 65.44 109.32 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.438 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.1 p -75.68 -10.79 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.34 108.311 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.06 44.96 92.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.439 1.087 . . . . 75.44 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.564 ' OE1' HG11 ' A' ' 16' ' ' VAL . 1.8 tt0 -93.18 119.17 32.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 71.42 110.253 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.463 HG21 ' CG ' ' A' ' 8' ' ' LYS . 21.0 t -102.61 137.11 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 72.41 109.329 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.564 HG11 ' OE1' ' A' ' 14' ' ' GLN . 2.3 m -142.73 165.18 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.466 1.104 . . . . 64.13 109.335 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.547 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.53 155.7 28.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 74.53 109.265 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.538 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 69.4 t -107.2 86.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 73.41 109.334 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.8 tm? -71.41 -42.91 67.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 75.34 109.303 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 21' ' ' GLU . 2.4 tp10 -132.94 113.15 12.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.536 1.147 . . . . 75.44 110.269 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 20' ' ' GLU . 24.3 mt-10 -39.6 161.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 72.24 110.341 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.429 ' HA3' ' NE2' ' B' ' 14' ' ' GLN . . . -131.5 171.37 21.2 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.592 1.182 . . . . 74.41 111.018 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.25 30.27 10.71 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.064 -0.814 . . . . 74.22 111.064 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.78 162.62 36.36 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.017 -0.833 . . . . 72.34 111.017 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.1 t -81.21 140.31 35.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 74.3 110.411 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.425 ' CB ' ' HE2' ' A' ' 33' ' ' MET . 22.3 mt -76.36 108.63 9.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 73.13 109.303 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.43 HG13 ' N ' ' A' ' 28' ' ' CYS . 2.1 t -95.35 150.07 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 74.53 109.269 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.43 ' N ' HG13 ' A' ' 27' ' ' VAL . 11.4 t -158.49 133.29 8.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 73.34 108.312 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.463 ' HB3' ' CD2' ' A' ' 11' ' ' LEU . 59.6 m 55.62 55.94 6.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 74.41 108.339 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.28 22.01 1.34 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.479 1.112 . . . . 64.13 111.011 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.403 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.48 -165.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 0.728 . . . . 71.14 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -123.64 108.15 12.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 74.33 109.239 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.425 ' HE2' ' CB ' ' A' ' 26' ' ' LEU . 5.0 mtm -41.35 155.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.542 1.151 . . . . 75.31 111.045 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.9 t -105.63 163.83 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 61.41 109.259 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.577 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.01 134.99 54.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 73.3 109.264 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.433 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 25.7 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 71.31 110.301 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.482 ' O ' ' CG ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.313 -0.625 . . . . 74.02 109.313 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.457 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 23.2 p30 -82.55 145.35 29.79 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.453 1.096 . . . . 73.24 109.309 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 40.2 tt0 -40.02 137.32 0.99 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.097 . . . . 74.13 110.275 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.413 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 87.7 6.17 77.08 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.452 1.095 . . . . 73.12 111.003 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.457 ' OD2' ' N ' ' B' ' 2' ' ' ASN . 2.1 m-20 -84.77 155.76 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 0.793 . . . . 71.42 109.289 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 t -125.15 138.07 55.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 75.22 109.255 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.538 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -128.91 128.03 42.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 74.33 111.034 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.542 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 1.5 ttpm? -122.55 158.18 30.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 74.33 109.261 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.439 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.3 t -92.87 170.35 9.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.116 . . . . 75.15 108.306 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -117.54 10.74 13.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.561 1.163 . . . . 75.14 110.305 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.44 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.5 tp -134.79 -68.21 0.54 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 73.22 109.347 179.911 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.44 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -70.38 -12.53 61.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 73.45 108.309 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.91 46.07 69.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.476 1.11 . . . . 61.14 110.977 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.542 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -91.68 144.8 25.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 0.784 . . . . 74.13 110.281 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.518 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 28.9 t -117.88 131.85 69.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 73.13 109.248 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.547 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 28.7 m -141.82 162.17 20.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 75.13 109.276 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.485 ' O ' ' CG1' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -115.53 166.66 11.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 73.32 109.325 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 40.1 t -114.47 88.14 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 75.44 109.238 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.21 -40.72 82.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 75.13 109.279 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.408 ' HB2' ' CG2' ' A' ' 15' ' ' VAL . 0.3 OUTLIER -139.27 113.59 8.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.433 1.083 . . . . 74.25 110.311 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.482 ' CG ' ' O ' ' B' ' 1' ' ' ALA . 52.1 tt0 -49.92 159.05 0.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 72.35 110.319 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.426 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -140.75 -165.31 10.26 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.455 1.097 . . . . 73.15 111.032 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -138.38 50.67 0.8 Allowed Glycine 0 CA--C 1.531 1.037 0 N-CA-C 110.951 -0.86 . . . . 71.42 110.951 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.49 -152.97 5.96 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.006 -0.838 . . . . 53.45 111.006 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.9 m -125.28 139.25 53.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 0.773 . . . . 72.32 110.324 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.449 HD22 ' OE1' ' A' ' 14' ' ' GLN . 36.4 mt -93.86 91.52 6.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 75.42 109.287 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 8.7 t -84.06 156.68 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 65.41 109.28 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.43 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 3.4 p -174.02 128.05 0.38 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 64.41 108.343 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.551 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 12.5 p 49.39 64.43 1.75 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.103 . . . . 74.33 108.305 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.96 29.54 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 63.41 110.985 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.454 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.7 126.45 19.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 0.72 . . . . 71.3 110.316 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 47.2 t0 -74.49 100.62 3.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 71.44 109.279 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.428 ' HE2' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.59 123.72 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 74.02 111.009 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 9.9 t -81.2 162.83 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 74.43 109.326 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.538 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.36 141.19 37.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.158 . . . . 72.24 109.321 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.435 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 72.12 110.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.443 ' CB ' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.351 -0.611 . . . . 75.11 109.351 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.433 ' CB ' ' CG ' ' A' ' 5' ' ' ASP . 2.0 m120 -112.52 127.09 55.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 65.22 109.322 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 50.9 tt0 -63.02 105.58 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 53.4 110.331 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.489 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 102.26 17.07 21.22 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 45.14 111.019 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.433 ' CG ' ' CB ' ' A' ' 2' ' ' ASN . 2.9 m-20 -110.48 148.3 32.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 0.747 . . . . 74.43 109.299 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.455 ' CG2' ' HG3' ' A' ' 17' ' ' LYS . 50.7 t -108.99 144.47 17.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 72.14 109.258 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.55 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.1 m-85 -128.01 143.5 51.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 72.52 110.958 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.438 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 10.4 tttt -123.95 130.9 53.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 72.12 109.33 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.421 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 42.9 t -51.36 -33.06 28.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 63.2 108.294 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.441 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 3.4 mm-40 67.89 5.75 4.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 74.33 110.23 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.457 HD23 ' CB ' ' A' ' 29' ' ' CYS . 8.2 tp -124.25 -76.33 0.59 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.12 . . . . 74.13 109.281 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.456 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 31.8 p -67.96 -28.2 67.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 63.34 108.267 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.407 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 96.39 36.31 5.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.5 1.125 . . . . 53.13 111.038 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.448 ' OE1' ' N ' ' B' ' 22' ' ' GLY . 8.1 tt0 -94.48 134.04 37.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.393 0.702 . . . . 74.45 110.262 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.451 HG11 ' CB ' ' B' ' 19' ' ' LEU . 44.2 t -118.24 131.43 71.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 74.44 109.246 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.551 ' CG2' ' CE ' ' A' ' 33' ' ' MET . 14.8 m -141.0 164.7 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 75.43 109.301 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -117.62 161.35 19.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 74.24 109.287 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 75.5 t -109.78 86.44 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 64.05 109.273 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.5 -42.35 78.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 73.15 109.384 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -139.28 123.05 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 74.2 110.289 179.929 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.458 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 23.9 tt0 -69.04 149.51 48.67 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 75.53 110.323 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.458 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -135.17 -179.85 16.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 64.12 111.02 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.11 45.64 2.26 Favored Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.978 -0.849 . . . . 62.33 110.978 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.78 150.35 20.2 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.611 0.83 . . . . 74.52 111.058 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.6 t -89.53 143.56 26.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 74.11 110.435 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.3 mt -75.06 120.86 21.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 74.41 109.319 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.487 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 3.5 t -113.88 144.68 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 73.14 109.3 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.486 ' N ' HG12 ' A' ' 27' ' ' VAL . 15.9 t -151.37 130.59 12.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 74.12 108.3 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.457 ' CB ' HD23 ' A' ' 11' ' ' LEU . 61.6 m 58.97 51.38 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 64.41 108.344 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.73 20.36 4.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.504 1.127 . . . . 54.42 111.015 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -120.35 -176.8 3.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 73.41 110.347 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -112.69 107.98 16.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.452 1.095 . . . . 75.53 109.307 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.551 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 0.6 OUTLIER -42.01 152.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 72.45 111.023 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.441 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 11.7 t -103.29 164.2 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 74.01 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.55 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.08 131.96 54.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 73.34 109.269 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 20.0 mm-40 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 73.22 110.243 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.413 ' O ' ' CG ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.27 -0.641 . . . . 72.41 109.27 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 30.3 m-80 -111.41 139.72 46.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 73.01 109.329 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 46.4 tt0 -49.0 112.36 0.61 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.495 1.122 . . . . 71.24 110.305 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.422 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 114.11 12.13 11.43 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.561 1.163 . . . . 41.23 110.98 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.45 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -93.5 153.49 18.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 0.74 . . . . 74.23 109.347 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.5 t -121.84 139.54 48.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 73.41 109.292 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -126.09 136.38 52.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 74.53 110.939 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.448 ' HG2' ' N ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -131.92 145.88 51.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.54 1.15 . . . . 65.12 109.277 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 9.3 t -89.03 170.92 10.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 73.1 108.321 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -119.22 8.35 11.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 72.23 110.306 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.422 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.3 tp -130.61 -67.89 0.71 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.391 1.057 . . . . 73.01 109.307 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.422 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.1 p -69.83 -14.61 62.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 72.13 108.283 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.02 47.35 73.56 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.425 1.078 . . . . 51.42 110.921 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.446 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.5 tt0 -100.42 134.15 43.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 0.757 . . . . 72.43 110.264 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.405 ' O ' HG12 ' B' ' 16' ' ' VAL . 63.9 t -117.37 128.94 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 74.44 109.328 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.532 HG23 ' CE ' ' B' ' 33' ' ' MET . 8.3 m -139.3 163.66 25.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.571 1.169 . . . . 75.05 109.258 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.501 ' HG3' ' N ' ' B' ' 18' ' ' VAL . 0.0 OUTLIER -112.88 160.25 18.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 75.3 109.296 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.501 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 74.0 t -108.25 84.32 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 61.44 109.326 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.451 ' CB ' HG11 ' A' ' 15' ' ' VAL . 0.2 OUTLIER -61.52 -42.71 99.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 72.1 109.289 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.407 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -145.6 117.37 8.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 73.31 110.267 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.419 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 68.3 tt0 -40.24 159.37 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 72.33 110.288 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.448 ' N ' ' OE1' ' A' ' 14' ' ' GLN . . . -123.58 -146.58 7.08 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.468 1.105 . . . . 63.34 110.95 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -127.13 -52.73 0.15 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 111.097 -0.801 . . . . 74.31 111.097 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.82 -154.06 14.72 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 72.12 110.991 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.411 HG23 ' N ' ' B' ' 26' ' ' LEU . 1.2 m -107.71 157.71 17.88 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 0.765 . . . . 71.34 110.431 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.411 ' N ' HG23 ' B' ' 25' ' ' THR . 88.4 mt -89.84 91.24 8.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 65.33 109.357 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.6 t -78.71 155.7 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 74.34 109.287 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.46 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.0 p -167.82 136.05 2.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 32.14 108.317 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.46 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 19.3 p 47.75 66.42 1.04 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 72.01 108.322 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.411 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.62 32.38 0.06 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.517 1.136 . . . . 75.53 111.029 -179.905 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -137.41 -163.1 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 74.55 110.285 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.72 104.87 7.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.2 109.263 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.532 ' CE ' HG23 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -45.66 158.07 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 73.14 110.98 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.8 t -107.68 163.67 5.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 71.31 109.326 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.577 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.37 141.56 46.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 74.04 109.32 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.433 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.7 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 73.54 110.291 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.409 ' O ' ' CG ' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.359 -0.608 . . . . 61.31 109.359 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 27.0 m-20 61.97 123.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 74.14 109.298 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 53.6 tt0 -52.29 149.07 5.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.131 . . . . 73.31 110.36 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.432 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 88.12 2.4 80.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 70.11 111.002 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.468 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 1.8 m-20 -100.69 146.46 27.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 0.771 . . . . 71.31 109.292 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.451 HG12 ' N ' ' A' ' 7' ' ' TYR . 12.2 t -111.48 141.58 26.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 73.35 109.307 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.9 m-85 -123.27 137.73 54.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.547 1.154 . . . . 74.43 111.02 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.467 ' CD ' HG23 ' A' ' 15' ' ' VAL . 35.2 tttt -116.38 141.09 48.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 61.41 109.291 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -61.71 -25.88 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 72.3 108.311 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 64.76 9.38 5.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 74.23 110.277 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 41.6 mt -129.78 -85.8 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.401 1.063 . . . . 74.12 109.321 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.0 p -58.61 -33.07 69.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 75.22 108.263 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 100.65 37.26 3.77 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.502 1.126 . . . . 65.13 111.008 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.507 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 1.4 tt0 -94.17 126.74 39.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 0.768 . . . . 74.13 110.328 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.475 ' CG1' ' HB3' ' B' ' 19' ' ' LEU . 40.6 t -111.24 133.14 57.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 64.54 109.328 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.507 ' CG1' ' OE1' ' A' ' 14' ' ' GLN . 6.4 m -140.54 165.39 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 73.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.495 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -119.52 156.67 29.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 72.42 109.293 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 68.5 t -102.61 87.8 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 75.24 109.369 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -42.8 71.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 71.14 109.287 -179.921 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.5 tp10 -144.02 109.53 5.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.07 . . . . 72.43 110.348 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -64.67 149.39 49.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 73.23 110.26 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.02 -171.55 12.62 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.469 1.106 . . . . 75.34 111.065 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.91 49.12 1.78 Allowed Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.995 -0.842 . . . . 75.12 110.995 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.8 170.99 34.27 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.976 -0.85 . . . . 74.03 110.976 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.9 m -113.43 141.04 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.438 0.728 . . . . 72.01 110.436 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.411 HD22 ' NE2' ' B' ' 14' ' ' GLN . 5.3 mt -81.14 121.56 26.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 72.23 109.345 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -113.89 152.33 15.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 63.31 109.286 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 27.4 t -160.4 129.14 4.81 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.512 1.133 . . . . 74.33 108.32 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 85.1 m 61.67 40.73 12.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.586 1.179 . . . . 55.33 108.322 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.78 24.17 57.02 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.522 1.139 . . . . 71.32 110.927 179.903 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.433 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.9 tt0 -128.36 157.87 39.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.608 0.828 . . . . 72.35 110.321 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.433 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.3 m-20 -86.97 101.88 13.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.11 109.275 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.475 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 1.6 mtm -38.71 127.75 1.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.5 110.927 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 8.0 t -82.1 163.21 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 75.44 109.317 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.49 146.81 36.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.15 . . . . 75.01 109.318 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.402 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 12.7 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 63.14 110.318 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.282 -0.636 . . . . 75.13 109.282 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.439 ' O ' ' O ' ' B' ' 3' ' ' GLU . 37.1 m-80 -114.63 48.42 1.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 74.23 109.353 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.471 ' N ' ' OD1' ' B' ' 5' ' ' ASP . 22.1 tt0 58.36 149.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 74.44 110.296 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.535 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . 72.12 4.47 59.59 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.486 1.116 . . . . 71.23 111.001 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.471 ' OD1' ' N ' ' B' ' 3' ' ' GLU . 0.2 OUTLIER -95.87 143.97 26.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 0.802 . . . . 74.14 109.311 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.434 HG12 ' N ' ' B' ' 7' ' ' TYR . 13.5 t -105.82 139.29 27.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 75.52 109.296 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.581 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -130.07 127.93 40.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 74.33 111.059 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.505 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 16.7 tttt -125.82 164.12 21.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 74.13 109.314 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.465 ' O ' ' HG2' ' B' ' 8' ' ' LYS . 8.4 t -100.9 170.32 8.38 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 62.51 108.307 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.472 ' HG3' ' CG2' ' B' ' 34' ' ' VAL . 0.8 OUTLIER -116.45 10.98 14.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 71.34 110.229 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.435 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.5 tp -135.91 -68.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 62.33 109.261 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.435 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 21.6 p -63.47 -16.27 60.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 74.43 108.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.08 41.75 92.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.502 1.126 . . . . 72.25 110.935 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.505 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.4 tt0 -97.75 136.01 38.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.409 0.711 . . . . 72.21 110.334 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.405 ' O ' HG12 ' B' ' 16' ' ' VAL . 38.6 t -119.07 133.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 70.33 109.288 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.569 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 8.5 m -142.41 162.86 18.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.167 . . . . 74.3 109.331 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.535 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 0.2 OUTLIER -110.14 164.41 12.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 75.52 109.314 -179.947 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 93.9 t -112.29 86.16 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 71.2 109.311 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.475 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.5 OUTLIER -64.92 -41.86 95.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 71.15 109.304 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.459 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 4.2 tp10 -143.27 127.79 17.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.561 1.163 . . . . 74.33 110.331 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.46 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 33.3 tt0 -61.7 158.0 16.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 75.22 110.27 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.46 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -139.58 -176.86 15.14 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.494 1.121 . . . . 71.43 110.945 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.69 47.52 1.02 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 111.04 -0.824 . . . . 54.53 111.04 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.9 -153.4 5.86 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.025 -0.83 . . . . 75.3 111.025 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.491 ' CG2' ' OD2' ' B' ' 32' ' ' ASP . 15.0 m -127.48 143.98 51.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.774 . . . . 74.0 110.396 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 19.7 mt -93.59 84.04 4.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 73.4 109.244 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.452 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 5.6 t -82.83 161.15 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 75.12 109.284 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.452 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 15.1 p -177.93 130.71 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.431 1.082 . . . . 71.42 108.322 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.445 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.8 p 46.52 65.05 1.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.166 . . . . 75.34 108.327 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.41 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.01 38.17 0.3 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.471 1.107 . . . . 74.51 111.022 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -149.16 144.0 26.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 71.42 110.372 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.491 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 2.5 t0 -84.77 98.53 10.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.594 1.184 . . . . 73.42 109.313 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.569 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 2.0 ttm -37.73 129.42 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 75.11 111.022 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.472 ' CG2' ' HG3' ' B' ' 10' ' ' GLU . 3.2 t -80.79 160.02 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.152 . . . . 71.22 109.253 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.581 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.75 151.22 24.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 72.43 109.309 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.46 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 6.2 mm-40 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.46 1.1 . . . . 75.41 110.297 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.499 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.314 -0.624 . . . . 72.21 109.314 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -134.8 146.49 49.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 70.33 109.373 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.1 tt0 -52.52 115.1 1.61 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 70.22 110.273 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 105.07 5.66 40.54 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.515 1.134 . . . . 74.54 110.982 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -92.59 148.21 22.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 0.75 . . . . 72.22 109.326 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.432 HG12 ' N ' ' A' ' 7' ' ' TYR . 4.6 t -110.82 140.15 31.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 73.44 109.331 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.597 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.8 m-85 -123.39 139.7 53.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 73.42 110.992 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.486 ' HE3' ' CG2' ' A' ' 15' ' ' VAL . 60.3 tttt -120.22 126.87 51.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 74.14 109.295 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.445 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 46.4 t -49.4 -31.17 9.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 64.32 108.226 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.445 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.2 mm-40 69.71 4.24 4.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 74.33 110.31 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.426 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 6.1 mt -122.92 -85.8 0.65 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 63.22 109.275 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 27.7 p -57.8 -36.96 72.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 74.22 108.26 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.49 35.69 2.81 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.442 1.089 . . . . 72.33 110.951 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.457 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 3.5 tt0 -93.53 126.68 38.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 0.771 . . . . 74.32 110.28 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.486 ' CG2' ' HE3' ' A' ' 8' ' ' LYS . 25.9 t -118.18 126.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.432 1.082 . . . . 74.52 109.316 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.508 ' CB ' ' O ' ' B' ' 17' ' ' LYS . 16.3 m -138.67 164.51 26.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 63.22 109.338 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.567 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -116.65 149.95 38.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.592 1.183 . . . . 74.45 109.326 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.471 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 55.0 t -95.96 85.2 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 70.34 109.278 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 36.2 tp -65.62 -42.53 91.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.358 1.036 . . . . 75.23 109.309 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 21.4 tp10 -140.32 119.2 12.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 74.34 110.292 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -66.48 151.94 46.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 74.21 110.282 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.38 -179.53 17.64 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.499 1.124 . . . . 52.22 110.972 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.53 48.79 2.34 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.976 -0.85 . . . . 73.02 110.976 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.05 151.87 23.03 Favored Glycine 0 CA--C 1.531 1.053 0 N-CA-C 110.978 -0.849 . . . . 71.41 110.978 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.3 t -92.93 145.18 24.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 74.01 110.408 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.453 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 13.2 mt -83.69 111.08 18.82 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.093 . . . . 70.22 109.255 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.407 HG13 ' O ' ' A' ' 31' ' ' GLU . 1.6 t -107.56 149.76 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 73.32 109.266 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.2 t -158.83 134.41 8.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 71.34 108.307 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 80.2 m 57.78 51.47 9.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.439 1.087 . . . . 73.31 108.253 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.79 26.38 8.05 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.444 1.09 . . . . 64.44 111.045 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.559 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 0.3 OUTLIER -131.46 -178.95 5.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 71.35 110.285 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.559 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 2.4 p-10 -109.52 102.49 11.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 73.51 109.28 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.498 ' HE1' ' CG2' ' A' ' 16' ' ' VAL . 7.2 mtm -33.81 149.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.553 1.158 . . . . 74.55 111.036 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 16.8 t -101.72 163.93 3.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.58 1.175 . . . . 75.34 109.316 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.597 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -115.9 138.79 50.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 73.33 109.323 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 22.5 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.6 1.188 . . . . 74.15 110.361 179.978 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.555 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.32 -0.622 . . . . 54.31 109.32 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.401 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 89.8 m-20 -50.46 135.38 22.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 74.0 109.27 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -52.35 141.96 18.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 75.04 110.275 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.7 13.2 81.86 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.517 1.135 . . . . 75.44 111.034 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.401 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 42.6 m-20 -94.96 143.52 26.41 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.46 0.741 . . . . 74.21 109.245 -179.924 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.472 HG12 ' N ' ' B' ' 7' ' ' TYR . 15.5 t -104.92 138.89 27.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 75.33 109.283 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CZ ' ' HB2' ' B' ' 35' ' ' LYS . 12.4 m-85 -123.26 129.13 50.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 64.12 111.041 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.442 ' HG2' ' N ' ' B' ' 9' ' ' CYS . 1.0 OUTLIER -128.09 151.75 48.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.575 1.172 . . . . 75.44 109.248 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.442 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 20.2 t -97.32 168.06 10.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.22 108.349 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 44.2 mm-40 -111.35 -2.89 15.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 72.41 110.25 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.483 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.0 -76.42 0.58 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 74.34 109.309 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.9 p -60.57 -26.42 66.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.589 1.181 . . . . 74.53 108.351 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 69.92 28.99 71.17 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.53 1.144 . . . . 70.03 110.989 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.441 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.2 tt0 -81.17 140.16 35.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 0.79 . . . . 72.34 110.297 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.413 ' O ' HG12 ' B' ' 16' ' ' VAL . 39.5 t -123.04 130.7 74.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.454 1.096 . . . . 72.21 109.358 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.567 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 23.1 m -139.83 163.62 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 72.4 109.3 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.508 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 1.1 tttt -111.56 161.04 16.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 73.42 109.252 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 61.2 t -108.29 87.02 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 70.54 109.331 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.1 -42.02 85.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 74.04 109.259 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 21' ' ' GLU . 22.1 tp10 -139.41 123.63 18.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 73.41 110.291 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 20' ' ' GLU . 46.5 mt-10 -38.36 158.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 74.0 110.295 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.457 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -131.46 150.18 19.42 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.492 1.12 . . . . 74.54 110.995 179.929 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.76 37.95 3.45 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.997 -0.841 . . . . 73.11 110.997 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.6 -147.21 4.62 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.94 -0.864 . . . . 55.54 110.94 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.408 HG21 ' N ' ' B' ' 26' ' ' LEU . 5.7 m -130.21 147.89 51.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 72.11 110.387 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.408 ' N ' HG21 ' B' ' 25' ' ' THR . 28.4 mt -92.66 90.8 7.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 75.22 109.255 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.504 HG12 ' N ' ' B' ' 28' ' ' CYS . 8.9 t -81.24 147.95 5.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.576 1.173 . . . . 64.14 109.331 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.504 ' N ' HG12 ' B' ' 27' ' ' VAL . 26.1 p -162.38 137.81 7.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 72.31 108.272 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.502 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 30.5 p 47.46 67.61 0.78 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 73.45 108.329 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.406 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.68 32.65 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.5 1.125 . . . . 74.04 111.039 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -139.37 -163.93 1.58 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.549 0.793 . . . . 73.41 110.332 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -132.35 103.33 6.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 70.03 109.282 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.423 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.5 ttm -39.6 155.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.547 1.154 . . . . 74.14 111.001 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -103.09 158.29 4.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 64.41 109.274 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CZ ' ' B' ' 7' ' ' TYR . 2.9 tptt -107.08 134.32 50.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 74.41 109.329 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.456 ' N ' ' HD2' ' B' ' 35' ' ' LYS . 19.3 mm-40 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 72.3 110.273 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.418 ' O ' ' O ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.348 -0.612 . . . . 71.01 109.348 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.418 ' O ' ' O ' ' A' ' 1' ' ' ALA . 79.4 m-20 45.55 94.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 74.24 109.281 -179.917 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.4 tt0 -44.53 129.56 6.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 72.04 110.314 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.04 18.7 30.88 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 40.23 111.075 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -99.45 149.18 23.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 0.751 . . . . 60.3 109.351 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -113.45 140.42 33.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 70.52 109.339 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.58 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 6.7 m-85 -126.28 137.39 53.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 72.23 111.049 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.444 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 66.5 tttt -117.32 129.4 55.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 71.24 109.284 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.478 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 43.1 t -49.6 -34.29 17.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 64.5 108.318 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.478 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 0.1 OUTLIER 72.84 8.41 5.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 73.23 110.255 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 17.0 mt -129.81 -84.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 75.3 109.36 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.4 p -58.1 -36.42 72.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.1 108.217 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.8 33.37 3.56 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.482 1.114 . . . . 74.42 111.009 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.454 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 3.2 tt0 -91.17 128.14 36.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 72.34 110.358 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.444 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 47.4 t -119.22 128.43 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 75.32 109.328 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.507 ' CB ' ' O ' ' B' ' 17' ' ' LYS . 17.7 m -139.46 163.67 25.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 73.33 109.281 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.49 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.4 ttmm -118.34 159.18 23.87 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.466 1.103 . . . . 75.13 109.267 -179.921 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.467 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 55.1 t -102.14 87.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 71.05 109.297 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tp -69.74 -42.21 74.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 73.32 109.262 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.442 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.2 tp10 -131.54 114.49 14.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 74.43 110.284 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -48.72 156.09 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 74.03 110.297 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.44 168.11 25.93 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.555 1.159 . . . . 75.45 110.958 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.04 44.87 1.45 Allowed Glycine 0 CA--C 1.531 1.073 0 N-CA-C 110.966 -0.854 . . . . 75.43 110.966 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.68 170.61 35.26 Favored Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.005 -0.838 . . . . 30.11 111.005 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.3 m -104.27 138.34 40.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 0.749 . . . . 74.04 110.354 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.434 ' CB ' ' HE1' ' A' ' 33' ' ' MET . 4.1 mt -79.57 117.54 20.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 74.43 109.283 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.447 HG11 ' N ' ' A' ' 28' ' ' CYS . 42.6 t -106.66 146.91 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 75.33 109.3 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.447 ' N ' HG11 ' A' ' 27' ' ' VAL . 31.3 t -159.02 125.32 4.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 51.11 108.264 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 62.1 m 59.88 52.07 5.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 74.22 108.327 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.44 23.33 1.98 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.448 1.093 . . . . 74.21 111.022 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.439 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 29.3 tt0 -129.03 145.54 51.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 0.771 . . . . 73.02 110.25 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.439 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -78.57 102.38 7.9 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.498 1.124 . . . . 75.14 109.286 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.434 ' HE1' ' CB ' ' A' ' 26' ' ' LEU . 1.6 mtm -35.98 126.61 0.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 73.22 110.991 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 19.3 t -79.54 163.04 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 74.44 109.338 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.58 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.53 138.79 50.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 74.44 109.253 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.439 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 14.8 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 75.45 110.277 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.283 -0.636 . . . . 74.54 109.283 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.462 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 4.2 p-10 -122.31 142.35 50.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 72.34 109.364 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.425 ' C ' ' O ' ' B' ' 2' ' ' ASN . 40.8 tt0 -36.85 136.24 0.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.552 1.157 . . . . 75.13 110.333 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 84.4 10.63 79.54 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.522 1.139 . . . . 65.23 111.006 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.462 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 9.6 m-20 -94.1 148.86 21.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 71.33 109.253 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -119.24 136.29 56.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 71.43 109.265 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.571 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 6.7 m-85 -127.57 131.68 49.96 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 72.12 111.024 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.504 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 12.4 tttm -125.51 153.19 43.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.21 109.255 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.411 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 7.2 t -91.53 170.05 10.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 63.45 108.307 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -116.9 9.65 13.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.609 1.193 . . . . 65.41 110.261 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.421 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.0 tp -135.7 -69.05 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 75.41 109.346 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 14.3 p -66.41 -11.68 52.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 62.11 108.345 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.82 45.82 55.18 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.511 1.132 . . . . 72.13 111.096 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.504 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.3 tt0 -97.93 140.78 31.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 61.13 110.328 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.442 ' HB ' ' HB3' ' A' ' 20' ' ' GLU . 23.5 t -122.38 132.33 71.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 74.3 109.361 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.505 HG21 ' SD ' ' B' ' 33' ' ' MET . 25.1 m -140.96 163.22 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.469 1.106 . . . . 71.34 109.265 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -114.22 164.74 13.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 75.42 109.327 179.957 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 81.0 t -111.32 87.77 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 71.45 109.321 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.43 ' CD2' HG11 ' A' ' 15' ' ' VAL . 1.4 tp -64.49 -41.88 96.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.103 . . . . 74.21 109.275 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.425 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 3.3 tp10 -137.6 128.28 26.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 73.25 110.291 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.2 tt0 -42.05 152.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 74.42 110.301 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.454 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -121.98 -168.84 13.41 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.543 1.152 . . . . 74.33 111.017 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -120.78 -53.95 0.24 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.955 -0.858 . . . . 71.33 110.955 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.54 -144.8 2.13 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.977 -0.849 . . . . 73.45 110.977 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.424 HG21 ' N ' ' B' ' 26' ' ' LEU . 2.1 m -120.78 156.58 31.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 74.34 110.398 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.435 HD22 ' NE2' ' A' ' 14' ' ' GLN . 16.6 mt -85.56 84.16 7.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 73.31 109.275 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' A' ' 26' ' ' LEU . 38.3 t -80.19 153.63 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.102 . . . . 72.13 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.465 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.4 p -172.42 128.81 0.55 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 54.13 108.29 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.486 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.37 66.52 1.04 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 72.23 108.291 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.12 31.59 0.04 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 53.13 110.992 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.4 130.38 24.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.747 . . . . 73.43 110.297 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.5 OUTLIER -77.17 93.83 3.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 63.25 109.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.505 ' SD ' HG21 ' B' ' 16' ' ' VAL . 6.3 ttm -37.29 125.03 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 73.41 111.02 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -77.52 161.02 4.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 74.32 109.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.571 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.24 145.66 32.4 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 1.155 . . . . 75.32 109.304 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.447 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 9.8 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 74.5 110.303 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.264 -0.643 . . . . 63.42 109.264 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 19.5 m-20 -147.97 129.17 14.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 75.52 109.316 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 -67.91 114.93 6.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 74.33 110.332 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.43 5.93 55.43 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.48 1.113 . . . . 74.24 110.958 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -100.32 149.48 23.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 0.753 . . . . 74.11 109.306 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -112.67 142.31 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 74.25 109.329 179.917 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -129.77 132.5 46.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 74.44 111.012 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.433 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 3.1 ttpt -107.01 163.96 12.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.477 1.11 . . . . 72.53 109.305 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.403 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 42.3 t -82.58 -23.06 34.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.135 . . . . 71.11 108.358 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.483 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 23.1 mm-40 61.08 12.75 4.19 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.518 1.136 . . . . 73.24 110.277 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.502 ' CD1' ' OE1' ' A' ' 31' ' ' GLU . 19.7 mt -132.87 -86.51 0.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 65.14 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.1 p -58.24 -33.59 69.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.164 . . . . 74.0 108.238 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 102.21 34.85 4.09 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.46 1.1 . . . . 73.02 111.013 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.412 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.9 tt0 -94.41 131.96 39.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 0.755 . . . . 72.43 110.301 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.417 HG23 ' CD ' ' A' ' 8' ' ' LYS . 44.6 t -118.03 134.35 61.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 74.2 109.321 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.489 ' CG2' ' HE2' ' A' ' 33' ' ' MET . 12.6 m -140.93 163.21 22.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.432 1.083 . . . . 75.4 109.256 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.419 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -112.51 163.81 14.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 61.33 109.271 179.959 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 54.0 t -112.24 86.69 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 71.14 109.277 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.441 ' CD2' HG13 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -65.55 -41.76 92.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 74.14 109.307 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -145.76 110.3 5.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.408 1.068 . . . . 64.02 110.332 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -53.79 155.93 3.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 72.32 110.245 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.32 -168.98 11.74 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.56 1.163 . . . . 74.44 111.065 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.57 -49.77 4.74 Favored Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.986 -0.846 . . . . 73.41 110.986 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.72 161.77 48.31 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.932 -0.867 . . . . 73.12 110.932 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.4 t -94.93 161.78 14.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 73.24 110.425 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.4 mt -84.58 122.44 29.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 75.45 109.323 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 6.1 t -116.0 148.5 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 74.44 109.227 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.9 t -157.3 129.82 7.43 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.431 1.082 . . . . 65.44 108.251 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.9 m 57.15 44.45 22.36 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 71.02 108.338 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.28 30.54 48.49 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.432 1.083 . . . . 72.52 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.502 ' OE1' ' CD1' ' A' ' 11' ' ' LEU . 13.9 tt0 -131.32 153.0 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 74.41 110.274 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 55.9 m-20 -86.17 102.69 14.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 73.34 109.318 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.489 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 5.0 mtp -39.75 138.43 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 75.42 110.978 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.483 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 11.8 t -95.79 163.98 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 74.5 109.304 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -105.12 137.13 43.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 74.12 109.294 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.433 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 33.8 mm-40 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.402 1.064 . . . . 73.44 110.35 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.286 -0.635 . . . . 74.1 109.286 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.402 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 3.3 m120 -119.88 133.28 55.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 73.02 109.288 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -44.17 127.47 5.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 73.41 110.266 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.46 13.87 54.7 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.55 1.156 . . . . 73.31 111.03 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.402 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 25.7 m-20 -89.43 145.74 25.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 72.12 109.285 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -112.13 139.67 35.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 70.5 109.264 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.588 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -128.82 130.54 47.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 75.43 111.04 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.493 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -124.25 161.9 24.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 72.05 109.257 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.437 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 6.4 t -100.54 166.17 11.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 72.01 108.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -114.64 10.54 16.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 74.12 110.38 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.431 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.7 tp -133.55 -69.39 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 74.35 109.349 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.431 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -68.25 -12.71 61.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 74.15 108.39 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.99 45.19 72.2 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.475 1.109 . . . . 70.32 110.983 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.493 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.0 tt0 -98.16 139.74 33.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 65.31 110.252 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.441 HG13 ' CD2' ' A' ' 19' ' ' LEU . 48.9 t -118.28 134.36 62.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 73.32 109.313 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.515 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 18.7 m -143.51 163.04 16.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 63.15 109.318 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.454 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 2.6 ttmp? -114.79 163.06 16.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 75.44 109.274 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.451 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 55.9 t -110.94 86.01 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 75.43 109.304 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -40.92 83.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.185 . . . . 75.51 109.265 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -140.53 116.76 10.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 73.42 110.335 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -44.6 158.77 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 73.52 110.245 -179.909 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.412 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -128.12 -167.45 12.24 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.437 1.085 . . . . 70.54 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.15 -43.63 0.91 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.965 -0.854 . . . . 71.34 110.965 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -84.21 -151.64 13.28 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 110.972 -0.851 . . . . 54.34 110.972 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.414 HG23 ' N ' ' B' ' 26' ' ' LEU . 3.8 m -119.81 144.83 47.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 0.747 . . . . 71.54 110.44 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.414 ' N ' HG23 ' B' ' 25' ' ' THR . 48.8 mt -77.15 91.87 3.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 72.44 109.323 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.442 HG12 ' N ' ' B' ' 28' ' ' CYS . 65.9 t -83.3 148.84 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 62.12 109.29 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.442 ' N ' HG12 ' B' ' 27' ' ' VAL . 7.8 p -163.57 125.58 2.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 72.43 108.349 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.541 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.0 p 48.87 66.64 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 54.42 108.307 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.03 29.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.468 1.105 . . . . 43.41 110.954 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.466 ' N ' ' O ' ' B' ' 29' ' ' CYS . 40.0 tt0 -141.84 128.69 20.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 0.779 . . . . 63.01 110.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.3 p30 -73.19 100.6 3.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 73.54 109.266 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.515 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.33 120.87 0.68 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 73.51 110.923 -179.946 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -72.95 161.41 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 75.22 109.29 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.44 146.63 32.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 75.25 109.275 -179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.414 ' NE2' ' H ' ' B' ' 8' ' ' LYS . 5.1 mm-40 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 73.23 110.226 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.312 -0.625 . . . . 55.51 109.312 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.546 ' O ' ' C ' ' A' ' 3' ' ' GLU . 80.1 m-20 -91.52 125.76 36.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 74.24 109.311 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.546 ' C ' ' O ' ' A' ' 2' ' ' ASN . 64.4 tt0 -26.08 125.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 72.55 110.289 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.92 22.06 9.14 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.511 1.132 . . . . 71.11 110.972 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.435 ' OD1' ' O ' ' A' ' 2' ' ' ASN . 5.9 m-20 -95.31 124.21 39.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.412 0.713 . . . . 71.24 109.283 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 24.4 t -95.73 136.76 25.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 75.41 109.299 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 8.0 m-85 -126.96 149.18 49.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 74.53 111.027 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.437 ' CG ' HG23 ' A' ' 15' ' ' VAL . 78.3 tttt -134.39 157.48 46.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.44 109.248 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.2 t -100.07 129.84 46.16 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.084 . . . . 74.21 108.253 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 40.0 mm-40 -89.08 36.89 0.83 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.443 1.089 . . . . 73.11 110.279 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.43 HD12 ' CB ' ' A' ' 29' ' ' CYS . 44.3 mt -141.14 -78.69 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.569 1.168 . . . . 70.44 109.252 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -68.33 -47.22 68.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 73.1 108.28 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.93 37.71 2.3 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.541 1.15 . . . . 74.43 111.026 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.497 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.3 tt0 -93.49 141.92 27.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 75.04 110.255 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.44 ' N ' ' HG3' ' A' ' 14' ' ' GLN . 57.4 t -123.38 134.36 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 64.32 109.314 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.494 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 15.3 m -140.01 163.83 23.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.452 1.095 . . . . 71.12 109.284 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.576 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -115.06 150.91 35.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.154 . . . . 75.31 109.294 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.528 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 40.9 t -96.97 85.7 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 73.33 109.266 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 tm? -66.71 -42.07 86.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 74.42 109.315 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -138.01 108.25 6.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 74.12 110.358 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.9 pt-20 -55.47 152.44 8.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 65.03 110.348 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.55 -168.0 11.6 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 74.12 110.997 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.53 -47.15 2.6 Favored Glycine 0 CA--C 1.531 1.046 0 N-CA-C 110.983 -0.847 . . . . 72.14 110.983 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -67.87 173.14 31.58 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.956 -0.857 . . . . 70.32 110.956 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.4 HG23 ' N ' ' A' ' 26' ' ' LEU . 2.2 m -108.36 148.79 29.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 75.12 110.38 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.427 HD22 ' NE2' ' B' ' 14' ' ' GLN . 10.8 mt -82.17 114.59 20.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 75.45 109.29 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.431 HG12 ' N ' ' A' ' 28' ' ' CYS . 28.0 t -107.5 143.01 18.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 71.45 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.431 ' N ' HG12 ' A' ' 27' ' ' VAL . 14.8 t -150.12 131.26 14.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.12 108.326 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.43 ' CB ' HD12 ' A' ' 11' ' ' LEU . 61.9 m 57.02 54.14 7.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 65.01 108.321 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.12 24.32 2.1 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 53.23 110.983 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -125.89 176.91 6.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 0.76 . . . . 73.1 110.329 179.901 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -106.15 106.91 17.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 71.44 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.421 ' CE ' HD12 ' A' ' 26' ' ' LEU . 12.3 mtp -42.88 145.82 0.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.125 . . . . 74.1 110.965 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.4 t -100.27 163.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 74.23 109.31 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.64 134.82 53.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 72.24 109.274 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.434 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 32.5 mm-40 . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.472 1.107 . . . . 64.54 110.328 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.428 ' O ' ' C ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.341 -0.615 . . . . 61.42 109.341 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.428 ' C ' ' O ' ' B' ' 1' ' ' ALA . 5.5 m120 38.07 88.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 75.53 109.323 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' B' ' 2' ' ' ASN . 49.3 tt0 -37.87 124.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 75.44 110.314 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 105.91 20.33 9.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.604 1.19 . . . . 61.31 110.958 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -97.17 149.93 21.45 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 0.777 . . . . 65.51 109.317 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.1 t -115.41 139.29 42.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.13 109.347 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.628 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.6 m-85 -125.27 141.27 52.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 75.14 110.994 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.479 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 27.4 tttt -135.65 152.51 51.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 70.25 109.33 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 18.9 t -98.87 167.43 10.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.152 . . . . 74.41 108.266 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.504 ' CG ' HG22 ' B' ' 34' ' ' VAL . 0.4 OUTLIER -110.7 -7.49 14.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 73.02 110.35 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.481 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -107.71 -76.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 63.53 109.33 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.1 p -61.33 -30.07 70.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 74.12 108.36 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 74.01 28.87 63.7 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.536 1.148 . . . . 72.12 110.986 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.427 ' NE2' HD22 ' A' ' 26' ' ' LEU . 1.0 OUTLIER -84.94 141.02 30.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 0.803 . . . . 73.33 110.309 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.425 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 45.1 t -126.16 131.08 72.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.591 1.182 . . . . 73.15 109.303 -179.934 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.576 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 28.8 m -138.42 163.37 28.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 73.12 109.263 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.494 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.4 tttm -111.61 158.26 19.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 75.15 109.32 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.421 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 56.0 t -103.36 85.67 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 65.3 109.345 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.2 tm? -66.84 -40.96 88.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 72.03 109.223 -179.905 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 10.6 mt-10 -137.92 113.11 9.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 75.12 110.343 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' B' ' 1' ' ' ALA . 43.2 mt-10 -41.7 154.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 74.44 110.285 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.497 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.69 -149.41 7.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.511 1.132 . . . . 71.21 110.98 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -136.81 -50.21 0.07 OUTLIER Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.027 -0.829 . . . . 60.42 111.027 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.38 -150.54 2.06 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.066 -0.814 . . . . 74.12 111.066 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.421 HG23 ' N ' ' B' ' 26' ' ' LEU . 2.5 m -121.45 150.24 41.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 0.798 . . . . 72.14 110.403 -179.942 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.421 ' N ' HG23 ' B' ' 25' ' ' THR . 11.9 mt -88.7 91.77 8.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 75.43 109.326 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.458 HG12 ' N ' ' B' ' 28' ' ' CYS . 2.5 t -79.09 152.8 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.427 1.08 . . . . 72.34 109.334 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.508 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 18.0 p -164.31 137.95 5.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 75.23 108.32 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' CD1' ' B' ' 11' ' ' LEU . 28.7 p 46.0 68.11 0.64 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 1.166 . . . . 62.14 108.319 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.416 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.1 36.58 0.14 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.455 1.097 . . . . 74.43 111.0 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.411 ' O ' HG12 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -145.64 -165.64 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.419 0.717 . . . . 73.21 110.327 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 41.2 p-10 -128.35 107.15 9.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 73.42 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.576 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.9 OUTLIER -41.57 157.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.427 1.079 . . . . 72.14 110.99 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.504 HG22 ' CG ' ' B' ' 10' ' ' GLU . 3.4 t -104.77 164.11 3.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 73.23 109.238 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.628 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -114.14 144.75 42.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 74.54 109.27 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.479 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 11.7 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.16 . . . . 73.52 110.258 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.534 ' N ' ' CE1' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.295 -0.631 . . . . 74.11 109.295 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -65.68 126.08 27.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 73.25 109.32 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 68.9 tt0 -39.1 110.41 0.14 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 74.1 110.255 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.6 14.95 24.15 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.545 1.153 . . . . 74.54 111.017 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.31 151.08 24.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 0.732 . . . . 73.54 109.273 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.7 t -115.98 146.38 20.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.41 1.069 . . . . 72.12 109.337 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.0 m-85 -131.39 132.11 44.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 70.55 110.986 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.422 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 3.9 tttt -108.3 160.57 15.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 72.21 109.332 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.434 ' O ' ' OE1' ' A' ' 31' ' ' GLU . 41.4 t -80.98 -27.27 36.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 74.03 108.334 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.487 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 13.1 mm-40 66.92 7.24 5.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 74.21 110.298 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.457 ' HA ' HD22 ' A' ' 11' ' ' LEU . 35.1 mt -128.4 -87.76 0.55 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 72.23 109.225 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.6 p -55.26 -35.02 64.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 72.54 108.29 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.93 35.93 3.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.502 1.126 . . . . 72.02 110.995 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.468 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.6 tt0 -93.99 136.25 34.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 0.775 . . . . 74.5 110.256 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 21.9 t -121.19 133.25 68.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 72.44 109.293 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.469 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 17.4 m -141.02 163.18 21.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 74.23 109.321 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.497 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.2 ttmm -116.55 162.0 18.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 71.2 109.262 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.491 ' CG1' ' O ' ' A' ' 1' ' ' ALA . 7.6 t -105.35 88.0 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.504 1.128 . . . . 72.41 109.339 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.438 HD21 ' CG1' ' B' ' 15' ' ' VAL . 3.4 tp -67.22 -42.19 84.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 73.53 109.289 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.406 ' OE2' ' N ' ' A' ' 21' ' ' GLU . 5.9 tp10 -141.19 129.01 21.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 61.11 110.319 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.514 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 4.8 mt-10 -67.03 160.71 25.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 72.53 110.345 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.01 -177.28 23.04 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.491 1.119 . . . . 52.23 111.055 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.0 43.12 1.74 Allowed Glycine 0 CA--C 1.531 1.067 0 N-CA-C 110.967 -0.853 . . . . 72.54 110.967 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -153.45 170.71 32.29 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.975 -0.85 . . . . 71.53 110.975 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -111.2 141.78 44.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 0.796 . . . . 72.32 110.418 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.406 ' O ' ' HB2' ' A' ' 33' ' ' MET . 2.7 mt -78.64 124.17 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 74.54 109.275 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.2 t -115.84 147.45 19.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 71.44 109.298 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.3 t -154.49 130.18 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 75.33 108.381 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 66.5 m 57.89 42.25 23.39 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 75.2 108.343 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.25 30.03 60.71 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.503 1.127 . . . . 72.11 110.944 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.508 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.4 tt0 -131.75 156.13 46.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 0.751 . . . . 71.21 110.314 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.508 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 31.3 m-20 -85.32 99.23 11.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.423 1.077 . . . . 74.54 109.304 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.448 ' CE ' HG23 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -36.15 131.61 0.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 73.4 111.041 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.487 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.85 163.01 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 73.44 109.361 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.11 141.86 42.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 72.45 109.291 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.422 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 18.7 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 71.5 110.332 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.516 ' N ' ' CB ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.275 -0.639 . . . . 62.13 109.275 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 35.4 m-80 51.45 98.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.486 1.116 . . . . 72.31 109.28 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 43.5 tt0 -46.66 134.83 9.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 74.3 110.313 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.27 8.91 56.13 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.583 1.177 . . . . 74.24 111.033 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -89.46 148.06 23.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 0.768 . . . . 75.44 109.356 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -117.38 139.46 44.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 74.15 109.221 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.583 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.9 m-85 -130.1 128.05 41.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 60.31 110.993 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.454 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 2.4 tttt -123.97 160.29 27.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.56 1.162 . . . . 73.1 109.314 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.433 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 27.3 t -102.43 168.59 9.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 73.01 108.286 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -107.69 -17.87 13.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.414 1.071 . . . . 73.52 110.291 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 3.2 mt -97.95 -76.2 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 74.43 109.297 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.5 p -62.75 -23.09 67.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 62.32 108.268 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 64.19 28.35 72.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.471 1.107 . . . . 54.44 110.982 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.454 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -82.03 138.2 34.91 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 0.754 . . . . 74.13 110.245 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.438 ' CG1' HD21 ' A' ' 19' ' ' LEU . 25.9 t -117.32 134.9 59.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 74.51 109.291 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.497 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 14.4 m -141.33 162.72 21.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.596 1.185 . . . . 74.24 109.331 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.469 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.1 ttpt -110.06 160.67 16.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.473 1.108 . . . . 72.35 109.298 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 35.6 t -108.45 85.82 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 74.24 109.312 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.9 -40.07 83.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 74.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -141.98 114.8 8.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 75.44 110.238 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.516 ' CB ' ' N ' ' B' ' 1' ' ' ALA . 3.8 pt-20 -43.0 156.22 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 75.5 110.3 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.468 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.25 -165.03 12.22 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.491 1.119 . . . . 70.45 110.924 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.88 -46.45 0.51 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.009 -0.836 . . . . 74.04 111.009 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.13 -143.72 1.73 Allowed Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 52.51 110.988 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.443 HG21 ' N ' ' B' ' 26' ' ' LEU . 5.0 m -129.98 147.21 51.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.414 0.714 . . . . 64.52 110.455 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.443 ' N ' HG21 ' B' ' 25' ' ' THR . 37.2 mt -80.61 88.64 5.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 74.45 109.329 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.464 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 4.5 t -80.88 162.21 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 73.34 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.464 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 17.5 p 179.8 131.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 73.13 108.338 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.464 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 19.6 p 47.76 62.83 2.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.152 . . . . 75.22 108.271 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.89 36.97 0.54 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.47 1.106 . . . . 72.43 110.99 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' B' ' 28' ' ' CYS . 10.4 tt0 -148.87 149.65 31.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 0.762 . . . . 75.52 110.296 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' B' ' 33' ' ' MET . 35.9 m-20 -89.73 98.82 11.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 62.15 109.267 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.488 ' CE ' HG23 ' B' ' 16' ' ' VAL . 6.4 ttm -34.9 131.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 51.33 110.968 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -81.04 161.13 3.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 72.12 109.306 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.583 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.95 151.01 26.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 71.23 109.261 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.45 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 5.4 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 75.32 110.316 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.415 ' C ' ' OE2' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.311 -0.626 . . . . 65.5 109.311 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.401 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 22.5 m-20 178.83 120.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.417 1.073 . . . . 72.23 109.304 179.907 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.2 tt0 -63.89 118.09 7.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 74.21 110.327 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.33 -3.79 47.45 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.53 1.144 . . . . 63.35 110.968 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.444 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 3.8 m-20 -91.09 147.07 23.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 0.756 . . . . 74.21 109.26 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.461 ' CG1' HG12 ' A' ' 15' ' ' VAL . 8.9 t -108.34 141.06 24.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 65.53 109.325 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.575 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.0 m-85 -126.35 133.27 51.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 74.5 110.996 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.432 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 4.8 tttt -106.0 160.89 14.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 64.45 109.307 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.2 t -81.27 -25.98 36.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 74.13 108.317 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.468 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 8.7 mm-40 66.09 8.73 5.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 73.32 110.242 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.402 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 94.8 mt -129.22 -86.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 73.13 109.302 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.4 p -57.05 -38.34 73.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.148 . . . . 43.23 108.319 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.28 34.35 3.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.566 1.166 . . . . 74.32 111.046 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -93.68 135.46 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 0.794 . . . . 71.24 110.291 -179.915 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.461 HG12 ' CG1' ' A' ' 6' ' ' VAL . 90.5 t -121.5 130.96 74.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 75.33 109.317 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.47 ' CG2' ' HE3' ' A' ' 33' ' ' MET . 15.4 m -137.71 164.49 28.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 75.12 109.269 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.515 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 6.0 tttt -116.77 159.63 22.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 74.45 109.342 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.464 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 59.8 t -103.12 86.7 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 54.53 109.334 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.89 -43.08 84.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 64.45 109.24 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -139.35 117.5 11.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 73.44 110.253 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.415 ' OE2' ' C ' ' A' ' 1' ' ' ALA . 33.7 mt-10 -56.3 157.54 4.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 64.31 110.297 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.33 -160.26 8.25 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.565 1.166 . . . . 70.41 111.019 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.44 -48.7 1.03 Allowed Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.003 -0.839 . . . . 74.24 111.003 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -68.82 174.91 31.83 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 110.95 -0.86 . . . . 75.41 110.95 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.455 HG22 ' N ' ' A' ' 26' ' ' LEU . 2.0 m -109.43 145.54 35.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.774 . . . . 74.24 110.419 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.455 ' N ' HG22 ' A' ' 25' ' ' THR . 6.5 mt -75.48 115.68 15.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 71.33 109.304 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 24.3 t -111.69 145.18 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 72.1 109.276 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.7 t -152.88 129.19 10.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 72.2 108.314 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.8 m 57.52 45.25 19.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 61.12 108.292 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.04 30.02 45.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.416 1.072 . . . . 73.23 110.989 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.404 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 17.9 tt0 -131.87 155.54 47.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 0.739 . . . . 65.4 110.25 -179.914 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.404 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 p30 -86.34 102.24 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 75.12 109.319 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.47 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 14.4 mtp -39.28 134.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 54.4 110.999 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.468 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 12.8 t -91.58 164.66 2.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 74.14 109.289 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.575 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.6 141.14 44.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 74.54 109.321 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.432 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 20.1 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 74.45 110.29 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.457 ' O ' ' CB ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.281 -0.637 . . . . 73.03 109.281 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.457 ' CB ' ' O ' ' B' ' 1' ' ' ALA . 0.7 OUTLIER 78.87 133.71 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.428 1.08 . . . . 74.42 109.291 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.43 ' HG2' ' N ' ' B' ' 4' ' ' GLY . 55.3 tt0 -53.3 153.97 3.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 74.45 110.264 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.69 ' H ' ' NZ ' ' B' ' 17' ' ' LYS . . . 81.6 7.37 88.24 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.475 1.109 . . . . 53.44 110.997 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -86.28 155.56 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 0.747 . . . . 75.41 109.248 -179.927 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -125.33 139.02 52.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.126 . . . . 72.35 109.3 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.585 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.4 m-85 -129.68 126.31 38.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.518 1.136 . . . . 74.43 111.006 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.487 ' HG2' ' N ' ' B' ' 9' ' ' CYS . 7.0 tttm -121.71 161.68 22.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 74.33 109.255 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.487 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 22.6 t -103.4 169.48 8.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 74.53 108.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -109.58 -14.54 14.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 74.32 110.276 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.427 ' HG ' ' OE1' ' B' ' 31' ' ' GLU . 20.2 mt -103.82 -77.15 0.58 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.584 1.178 . . . . 73.31 109.262 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -62.68 -18.97 63.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 74.53 108.287 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 60.59 29.09 68.87 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 75.12 111.001 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.437 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -79.0 138.94 38.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 0.81 . . . . 74.1 110.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.446 HG22 ' CG ' ' B' ' 8' ' ' LYS . 38.5 t -118.41 134.74 61.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 74.24 109.343 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.515 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 16.1 m -141.94 162.3 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 73.12 109.324 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.69 ' NZ ' ' H ' ' B' ' 4' ' ' GLY . 0.0 OUTLIER -110.06 160.28 16.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 72.33 109.309 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.42 ' N ' ' HE3' ' B' ' 17' ' ' LYS . 59.0 t -110.87 86.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 73.04 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.56 -40.94 80.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 74.12 109.279 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -140.75 107.48 5.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 75.34 110.255 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 8.4 pt-20 -51.55 154.41 1.9 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 62.13 110.269 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.11 -137.05 5.08 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.531 1.144 . . . . 72.33 110.963 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.66 -45.02 0.1 OUTLIER Glycine 0 CA--C 1.529 0.921 0 N-CA-C 110.993 -0.843 . . . . 65.44 110.993 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.87 -145.26 0.64 Allowed Glycine 0 CA--C 1.53 0.974 0 N-CA-C 110.989 -0.844 . . . . 75.53 110.989 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.8 m -134.89 150.66 50.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.429 0.723 . . . . 72.44 110.42 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.74 91.79 8.88 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.085 . . . . 74.43 109.285 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.413 ' HA ' ' HA ' ' B' ' 32' ' ' ASP . 14.6 t -76.56 156.0 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 73.11 109.296 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.492 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 12.7 p -174.69 128.93 0.32 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 70.22 108.355 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.0 p 49.51 64.59 1.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.32 108.28 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.44 32.23 0.09 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 72.14 111.043 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.46 ' OE1' ' SG ' ' B' ' 9' ' ' CYS . 41.4 tt0 -148.04 133.27 18.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 0.793 . . . . 72.23 110.295 -179.91 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.439 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.4 OUTLIER -75.86 102.24 5.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.412 1.07 . . . . 75.54 109.28 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.439 ' C ' ' O ' ' B' ' 32' ' ' ASP . 5.3 ttm -33.51 127.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 75.21 110.948 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.7 t -79.68 161.17 4.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 75.11 109.362 179.917 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.585 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.5 151.49 26.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 71.51 109.347 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.449 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 5.6 mm-40 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 65.15 110.315 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.452 ' N ' ' CB ' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.328 -0.619 . . . . 73.53 109.328 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 66.0 m-20 49.81 97.02 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 74.4 109.334 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 tt0 -44.3 136.32 4.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.081 . . . . 74.31 110.335 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.43 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 89.76 20.28 44.41 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 74.54 111.006 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -105.24 148.08 27.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 0.769 . . . . 74.03 109.299 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.424 HG13 ' N ' ' A' ' 7' ' ' TYR . 3.4 t -115.06 139.71 39.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 75.22 109.285 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.541 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 11.5 m-85 -128.19 139.34 52.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 72.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.46 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 73.9 tttt -119.85 153.18 36.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.12 109.283 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -92.4 128.16 38.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.453 1.096 . . . . 34.24 108.292 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.439 ' CG ' HG21 ' A' ' 34' ' ' VAL . 12.9 mm-40 -85.71 35.09 0.6 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 64.3 110.308 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.0 mt -139.72 -73.94 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 74.1 109.287 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.581 ' CB ' ' HA2' ' B' ' 23' ' ' GLY . 13.3 p -74.71 -46.43 37.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.43 108.346 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.18 33.28 3.74 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.507 1.129 . . . . 41.21 110.967 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.492 ' HG2' ' O ' ' B' ' 20' ' ' GLU . 1.3 tt0 -86.09 140.5 30.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 0.783 . . . . 71.32 110.305 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 96.1 t -114.46 127.23 72.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 75.2 109.276 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.558 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 12.4 m -135.91 164.78 31.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 63.02 109.257 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.46 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -117.65 161.12 20.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 73.13 109.326 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 53.2 t -106.66 88.25 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 71.2 109.282 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.9 tp -68.94 -40.86 78.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 73.31 109.307 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.8 mt-10 -145.03 112.72 6.27 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 61.53 110.296 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.452 ' CB ' ' N ' ' A' ' 1' ' ' ALA . 3.3 pt-20 -69.83 146.39 51.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 74.45 110.313 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.35 -170.92 12.75 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 74.42 110.972 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.8 52.11 2.94 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.049 -0.82 . . . . 65.13 111.049 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.23 151.66 18.88 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.97 -0.852 . . . . 74.02 110.97 -179.934 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -91.8 146.66 23.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 0.809 . . . . 75.12 110.381 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.434 ' CD2' ' NE2' ' B' ' 14' ' ' GLN . 9.6 mt -77.67 114.7 16.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 73.45 109.334 179.942 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 37.8 t -107.57 147.13 12.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 75.22 109.275 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 22.6 t -156.82 126.81 6.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 63.43 108.333 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 60.1 m 60.2 43.02 14.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 62.14 108.309 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.27 25.14 47.3 Favored Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.517 1.136 . . . . 73.45 111.061 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 38.0 tt0 -127.33 153.33 46.32 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.422 0.719 . . . . 73.52 110.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.402 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -87.26 102.55 14.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 74.2 109.273 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.413 ' HE1' ' CG2' ' A' ' 16' ' ' VAL . 2.6 mtm -42.04 131.61 3.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 71.33 110.938 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.439 HG21 ' CG ' ' A' ' 10' ' ' GLU . 5.7 t -88.31 163.87 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 74.13 109.313 179.922 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.541 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 1.5 tmtt? -107.76 129.0 55.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 72.51 109.256 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.46 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 21.8 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 71.54 110.307 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.443 ' O ' ' CB ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.3 -0.63 . . . . 74.13 109.3 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -50.53 149.09 3.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.54 1.15 . . . . 64.43 109.31 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -68.75 136.25 52.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 74.25 110.314 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 79.97 25.0 58.79 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.561 1.163 . . . . 63.23 111.009 -179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 69.0 m-20 -88.62 145.46 25.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 73.4 109.3 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 t -110.28 138.34 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 74.41 109.36 179.919 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.615 ' CE2' ' HB2' ' B' ' 35' ' ' LYS . 15.7 m-85 -125.71 134.66 51.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 74.42 111.03 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.47 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 8.8 tttp -132.82 152.32 51.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 75.13 109.295 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.416 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -95.18 172.06 8.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 72.42 108.316 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.3 mm-40 -120.0 8.82 11.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 70.23 110.33 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.405 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.4 tp -132.04 -69.04 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 71.13 109.317 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.405 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.8 p -66.6 -15.46 63.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 73.05 108.348 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.21 44.19 93.33 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.539 1.149 . . . . 60.03 110.973 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.47 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.3 tt0 -99.79 134.32 42.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 0.739 . . . . 73.52 110.314 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.465 ' CG2' ' HG3' ' B' ' 8' ' ' LYS . 47.0 t -120.89 132.72 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 74.1 109.283 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.46 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 26.7 m -139.21 162.78 27.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.511 1.132 . . . . 73.45 109.282 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.558 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.13 158.42 24.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 74.44 109.299 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.454 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 55.6 t -109.9 86.52 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 71.44 109.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.8 -43.66 95.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 70.33 109.303 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.492 ' O ' ' HG2' ' A' ' 14' ' ' GLN . 6.0 tp10 -138.39 104.25 5.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 75.23 110.329 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.443 ' CB ' ' O ' ' B' ' 1' ' ' ALA . 14.7 pt-20 -67.85 152.86 44.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 73.11 110.331 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.443 ' O ' ' SG ' ' A' ' 12' ' ' CYS . . . 141.32 95.41 0.25 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.108 . . . . 61.44 111.039 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . 0.581 ' HA2' ' CB ' ' A' ' 12' ' ' CYS . . . 173.1 -123.09 0.96 Allowed Glycine 0 CA--C 1.529 0.939 0 N-CA-C 111.085 -0.806 . . . . 64.2 111.085 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.39 -97.44 0.18 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.975 -0.85 . . . . 62.14 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.506 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 4.1 m -119.27 150.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.787 . . . . 72.43 110.379 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.471 ' N ' HG23 ' B' ' 25' ' ' THR . 30.2 mt -112.83 105.95 14.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.49 1.119 . . . . 74.12 109.304 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.412 HG12 ' N ' ' B' ' 28' ' ' CYS . 1.5 t -83.87 157.76 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.568 1.167 . . . . 74.43 109.327 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.2 p -164.18 136.6 4.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 74.43 108.292 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' B' ' 31' ' ' GLU . 18.3 p 47.75 66.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 64.11 108.368 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.84 29.47 0.05 OUTLIER Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.5 1.125 . . . . 72.43 111.047 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -136.65 -160.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 75.45 110.329 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.506 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.8 OUTLIER -131.08 113.87 14.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 64.34 109.371 179.925 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.403 ' HE2' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -52.08 157.6 1.28 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.137 . . . . 75.44 111.014 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.7 t -108.6 162.34 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 73.31 109.287 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.615 ' HB2' ' CE2' ' B' ' 7' ' ' TYR . 6.0 tptt -112.22 132.96 54.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 74.22 109.263 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.446 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 23.5 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 73.25 110.325 179.9 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.406 ' O ' ' O ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.336 -0.616 . . . . 65.43 109.336 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.406 ' O ' ' O ' ' A' ' 1' ' ' ALA . 4.4 m120 39.98 90.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 72.45 109.304 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 75.8 tt0 -41.31 130.53 2.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.112 . . . . 71.42 110.333 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.41 19.39 32.81 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 63.3 110.997 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -97.49 151.7 19.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 0.733 . . . . 71.4 109.353 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.463 HG12 ' N ' ' A' ' 7' ' ' TYR . 23.7 t -113.14 138.5 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 74.11 109.252 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.571 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.5 m-85 -128.6 136.88 51.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.544 1.152 . . . . 74.32 111.044 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.484 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 69.7 tttt -120.39 159.73 24.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 74.13 109.263 -179.923 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.424 ' N ' ' HG2' ' A' ' 8' ' ' LYS . 44.3 t -98.81 128.98 45.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 73.02 108.292 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.41 ' CG ' HG21 ' A' ' 34' ' ' VAL . 13.0 mm-40 -87.88 34.98 0.72 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 75.44 110.226 -179.913 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.2 mt -138.15 -77.63 0.37 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 73.44 109.33 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.2 p -70.19 -47.73 60.26 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 74.11 108.264 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.7 38.54 2.03 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.582 1.177 . . . . 72.43 110.953 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.409 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 7.3 tt0 -96.46 139.18 32.96 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.549 0.793 . . . . 72.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.457 ' CG1' ' HB3' ' B' ' 19' ' ' LEU . 91.5 t -117.83 136.07 56.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.587 1.179 . . . . 74.23 109.277 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.495 ' CG2' ' HE3' ' A' ' 33' ' ' MET . 15.5 m -142.5 163.15 18.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 61.31 109.329 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.442 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 2.2 tttt -112.64 164.27 13.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.508 1.13 . . . . 62.32 109.295 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 78.4 t -112.53 87.84 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.463 1.102 . . . . 72.2 109.312 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.8 -40.85 79.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 71.44 109.237 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.406 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.8 tp10 -141.59 126.88 18.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 74.2 110.246 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 63.3 mt-10 -65.95 157.97 29.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 72.32 110.297 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -144.04 165.42 27.34 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.518 1.136 . . . . 65.24 111.024 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.78 44.19 3.33 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.079 -0.808 . . . . 61.24 111.079 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -151.94 170.77 31.34 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.992 -0.843 . . . . 73.33 110.992 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.9 m -110.09 138.6 46.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.779 . . . . 75.44 110.498 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 21.6 mt -74.56 109.38 7.99 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.496 1.122 . . . . 74.32 109.355 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 41.2 t -106.11 144.78 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.423 1.077 . . . . 74.41 109.327 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.2 t -156.4 125.98 6.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 72.45 108.267 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 40.9 m 58.16 48.73 12.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 74.04 108.237 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.3 25.84 8.75 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.52 1.138 . . . . 64.23 111.026 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.443 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 32.5 tt0 -127.32 154.79 44.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 0.767 . . . . 73.3 110.293 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.443 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 6.4 p30 -86.69 101.22 13.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 72.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.495 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 9.3 mtp -38.75 134.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 74.42 111.045 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.41 HG21 ' CG ' ' A' ' 10' ' ' GLU . 6.6 t -89.95 163.5 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 74.53 109.265 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.571 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.94 136.05 49.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 74.55 109.321 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.484 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 9.1 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 75.14 110.266 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.336 -0.616 . . . . 73.45 109.336 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.447 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 2.7 m120 -59.66 135.97 57.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 72.22 109.303 -179.927 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 -45.47 142.03 2.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 64.44 110.343 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.28 14.83 56.81 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.482 1.114 . . . . 74.43 111.045 -179.937 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' B' ' 2' ' ' ASN . 45.5 m-20 -83.92 149.13 26.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 74.43 109.343 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.4 t -119.15 137.85 51.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 74.5 109.27 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 8.6 m-85 -132.2 126.34 33.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 74.44 111.013 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.583 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -125.49 170.64 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 75.24 109.308 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.529 ' N ' ' HD3' ' B' ' 8' ' ' LYS . 4.7 t -109.92 154.92 22.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 70.32 108.306 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 68.1 mm-40 -104.36 11.85 34.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 75.12 110.235 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.452 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.5 tp -132.67 -70.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.4 1.062 . . . . 71.23 109.309 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.452 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 16.8 p -66.53 -12.55 58.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 74.52 108.263 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.74 45.74 77.9 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.474 1.109 . . . . 74.24 110.971 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.583 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -97.57 143.01 28.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 74.52 110.212 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.435 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 49.1 t -121.8 134.16 65.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.494 1.121 . . . . 74.24 109.253 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.482 HG23 ' CE ' ' B' ' 33' ' ' MET . 18.7 m -143.87 163.01 15.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 74.45 109.318 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.451 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.3 OUTLIER -117.12 167.54 11.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 61.24 109.295 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 64.8 t -110.3 87.59 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 75.41 109.304 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.457 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -65.62 -41.35 92.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 74.4 109.309 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 65.8 mt-10 -142.94 122.1 12.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 74.33 110.283 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.9 pt-20 -62.52 156.02 24.13 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 74.31 110.238 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.98 -145.65 4.63 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 74.24 111.049 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -147.48 49.54 0.61 Allowed Glycine 0 CA--C 1.531 1.047 0 N-CA-C 111.02 -0.832 . . . . 74.41 111.02 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.6 -167.62 13.85 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.022 -0.831 . . . . 70.15 111.022 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -113.49 147.92 36.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 72.35 110.384 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 96.6 mt -98.06 89.18 4.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.53 109.378 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.408 HG12 ' N ' ' B' ' 28' ' ' CYS . 17.7 t -81.37 156.78 4.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 75.41 109.268 -179.915 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.438 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 8.1 p -174.28 127.21 0.35 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.45 1.094 . . . . 62.31 108.352 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.523 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.3 p 48.4 66.55 1.04 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 61.12 108.337 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.42 32.55 0.05 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.472 1.108 . . . . 74.41 110.968 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' B' ' 29' ' ' CYS . 28.1 tt0 -143.19 131.86 22.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 0.718 . . . . 71.15 110.332 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -77.27 99.47 5.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 72.4 109.329 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.482 ' CE ' HG23 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -39.04 124.19 1.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 75.31 111.017 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -77.79 160.27 4.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 75.33 109.25 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.43 147.31 38.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 74.01 109.308 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.517 ' NE2' ' HG3' ' B' ' 8' ' ' LYS . 5.4 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 75.33 110.325 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.472 ' HB3' ' CE1' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.31 -0.626 . . . . 74.13 109.31 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.43 ' C ' ' O ' ' A' ' 1' ' ' ALA . 66.1 m-20 -38.2 135.65 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 72.14 109.262 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 -55.27 134.43 49.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 63.54 110.308 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.62 23.04 48.4 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.51 1.131 . . . . 74.14 110.955 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.0 m-20 -96.98 148.28 23.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 65.24 109.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.1 t -113.45 136.23 50.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 74.34 109.339 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.554 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.8 m-85 -125.59 148.09 49.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 75.22 111.03 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.474 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 77.9 tttt -133.74 147.48 51.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 73.24 109.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 7.5 t -79.46 156.32 27.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 73.14 108.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -104.17 25.23 10.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 72.23 110.343 179.917 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.5 HD22 ' CB ' ' A' ' 29' ' ' CYS . 4.7 tp -149.32 -72.16 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 73.03 109.315 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.448 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.3 p -69.42 -10.76 59.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 71.33 108.253 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.08 43.15 73.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.447 1.092 . . . . 61.05 111.001 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.508 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 0.3 OUTLIER -92.42 128.01 38.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 75.04 110.225 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.452 ' CG2' ' HB2' ' B' ' 20' ' ' GLU . 15.6 t -103.02 137.82 29.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 71.05 109.332 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.508 ' CG1' ' OE1' ' A' ' 14' ' ' GLN . 5.3 m -144.29 163.79 14.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 75.35 109.326 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.479 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 3.7 tttt -116.69 156.99 26.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 74.44 109.281 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.408 ' HA ' HG13 ' B' ' 16' ' ' VAL . 63.1 t -108.91 89.01 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 74.34 109.284 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.27 -41.21 63.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 73.15 109.292 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.401 ' O ' ' HG3' ' B' ' 14' ' ' GLN . 21.3 mt-10 -138.84 127.91 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 64.23 110.327 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.407 ' OE2' ' O ' ' A' ' 1' ' ' ALA . 48.4 mt-10 -76.06 157.66 32.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.562 1.164 . . . . 74.51 110.273 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.99 178.28 20.82 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.495 1.122 . . . . 51.1 110.913 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.97 43.86 3.29 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.072 -0.811 . . . . 65.44 111.072 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.37 153.9 24.45 Favored Glycine 0 CA--C 1.53 1.001 0 N-CA-C 111.0 -0.84 . . . . 74.41 111.0 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.1 t -89.21 154.53 20.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 0.743 . . . . 74.44 110.402 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.406 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 34.5 mt -78.36 111.01 13.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 73.25 109.292 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.482 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 40.0 t -105.25 146.67 12.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 70.12 109.302 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.468 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 15.2 t -157.38 127.15 6.14 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.575 1.172 . . . . 74.31 108.263 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.5 ' CB ' HD22 ' A' ' 11' ' ' LEU . 32.6 m 57.33 54.56 6.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 73.15 108.27 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.57 23.43 1.36 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.524 1.14 . . . . 74.23 110.989 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 39.1 tt0 -124.61 163.65 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 75.32 110.265 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.495 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 6.3 p-10 -95.52 99.82 11.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 61.32 109.313 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.468 ' SD ' ' HB2' ' A' ' 28' ' ' CYS . 1.0 OUTLIER -37.43 140.82 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 72.23 111.005 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -94.66 162.91 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 64.33 109.321 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.554 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.3 133.12 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 75.44 109.261 -179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.443 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 75.35 110.331 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.463 ' O ' ' CB ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.321 -0.622 . . . . 72.21 109.321 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.422 ' O ' ' HB2' ' B' ' 5' ' ' ASP . 3.7 m-20 -99.47 143.31 29.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 64.31 109.271 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 52.0 tt0 -46.99 134.32 10.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 74.44 110.315 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 90.77 6.22 67.77 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.478 1.111 . . . . 62.24 111.01 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.422 ' HB2' ' O ' ' B' ' 2' ' ' ASN . 5.8 m-20 -90.15 155.17 19.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 74.44 109.263 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -123.94 136.08 61.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 72.01 109.256 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.549 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 9.8 m-85 -127.18 127.98 45.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 74.13 110.964 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.558 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 14.4 tttt -121.86 163.1 19.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 74.25 109.314 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.426 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 5.3 t -100.05 173.6 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 74.54 108.309 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 74.5 mm-40 -120.99 7.68 10.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 63.54 110.294 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.0 OUTLIER -134.17 -66.15 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 73.25 109.282 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 13.4 p -70.08 -9.93 57.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.436 1.085 . . . . 43.22 108.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 50.35 47.88 42.29 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.484 1.115 . . . . 72.11 110.922 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.558 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -98.49 141.0 31.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.568 0.805 . . . . 65.1 110.3 179.924 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.437 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 52.0 t -121.89 132.19 71.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 71.2 109.35 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.479 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 27.2 m -141.88 163.85 19.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.472 1.108 . . . . 75.32 109.275 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.485 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.2 ttmt -119.03 161.39 20.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 72.41 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.456 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 73.0 t -106.35 87.68 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 72.32 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.07 -43.13 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 75.35 109.277 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.452 ' HB2' ' CG2' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -140.3 115.84 10.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 1.115 . . . . 74.34 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.463 ' CB ' ' O ' ' B' ' 1' ' ' ALA . 2.2 pt-20 -65.47 159.29 24.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 74.31 110.347 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -159.5 -167.13 19.72 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.512 1.132 . . . . 65.32 110.999 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -109.04 52.37 0.65 Allowed Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.041 -0.823 . . . . 73.23 111.041 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -134.5 -165.99 11.06 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 110.956 -0.858 . . . . 75.24 110.956 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.403 HG23 ' N ' ' B' ' 26' ' ' LEU . 24.0 m -128.58 149.44 50.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 62.51 110.418 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.474 HD13 ' CD2' ' B' ' 7' ' ' TYR . 66.1 mt -94.09 80.31 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 74.51 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.482 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 38.4 t -81.7 153.87 4.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 63.15 109.301 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.452 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 10.4 p -172.37 126.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 75.54 108.32 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.523 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.6 p 48.71 66.23 1.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 60.4 108.343 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.08 31.5 0.06 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.566 1.166 . . . . 74.42 111.006 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' B' ' 29' ' ' CYS . 21.7 tt0 -139.02 142.17 38.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 0.819 . . . . 73.44 110.27 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' B' ' 33' ' ' MET . 69.7 m-20 -84.22 95.88 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.21 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.469 ' CE ' HG23 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.56 122.03 0.76 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.136 . . . . 74.04 110.97 -179.936 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -73.64 162.53 4.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 75.34 109.273 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.43 139.9 45.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 75.23 109.291 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.455 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 17.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 74.12 110.299 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.413 ' C ' ' CG ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.319 -0.623 . . . . 74.12 109.319 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.413 ' CG ' ' C ' ' A' ' 1' ' ' ALA . 0.0 OUTLIER 42.93 91.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 75.32 109.299 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.407 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 17.7 tt0 -42.69 144.86 0.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 75.34 110.276 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.407 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 87.66 9.43 71.87 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.468 1.105 . . . . 40.04 111.036 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.405 ' OD2' ' OD1' ' A' ' 2' ' ' ASN . 0.8 OUTLIER -105.1 153.62 21.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 74.43 109.272 179.983 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 41.0 t -114.56 140.12 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 71.31 109.349 179.981 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 4.9 m-85 -127.29 132.41 50.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 72.22 111.04 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.475 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 3.2 tttt -108.5 160.16 16.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 74.24 109.264 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.412 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.8 t -81.54 -23.97 36.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 72.41 108.244 -179.922 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.472 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 59.8 mm-40 62.01 11.76 4.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 71.33 110.332 -179.975 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.412 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 14.1 mt -130.65 -85.28 0.52 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.133 . . . . 75.3 109.291 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.6 p -57.57 -37.19 72.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.528 1.143 . . . . 71.24 108.33 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.29 33.38 3.68 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 65.13 110.966 179.928 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -95.44 135.97 36.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 0.801 . . . . 74.4 110.305 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.475 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 87.5 t -121.53 133.4 68.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 74.23 109.278 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.499 ' CB ' ' O ' ' B' ' 17' ' ' LYS . 11.7 m -137.59 162.9 31.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 73.14 109.294 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.459 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -111.12 168.92 9.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 73.34 109.294 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.415 ' HA ' HG13 ' B' ' 16' ' ' VAL . 79.0 t -109.23 92.25 2.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 72.12 109.362 179.921 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -41.48 72.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 75.15 109.322 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -145.53 121.17 10.46 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 75.42 110.293 -179.929 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -47.38 156.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 75.43 110.296 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.37 -173.11 13.15 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.574 1.172 . . . . 73.42 110.993 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.04 -37.63 2.88 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.01 -0.836 . . . . 73.3 111.01 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -85.98 -169.8 46.33 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.982 -0.847 . . . . 62.13 110.982 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -117.36 142.8 46.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 0.746 . . . . 70.05 110.35 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 12.3 mt -68.79 122.99 19.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 74.24 109.253 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.436 ' CG1' ' HB ' ' B' ' 27' ' ' VAL . 3.5 t -115.33 149.52 17.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 74.12 109.334 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 19.5 t -165.4 128.57 2.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 73.21 108.269 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.0 m 61.12 42.77 11.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 64.42 108.371 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.87 25.64 38.04 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.498 1.123 . . . . 43.24 111.003 -179.912 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -128.33 153.25 47.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 0.741 . . . . 72.33 110.303 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.21 99.9 11.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 73.22 109.327 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.466 ' HE1' ' CG2' ' A' ' 16' ' ' VAL . 6.3 mtp -38.7 131.56 1.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 71.34 110.97 -179.906 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.472 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.43 160.77 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.153 . . . . 71.33 109.303 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -104.46 145.6 30.05 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 74.23 109.342 179.928 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.407 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 16.8 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 75.45 110.277 -179.955 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.298 -0.63 . . . . 73.52 109.298 . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.409 ' O ' ' N ' ' B' ' 5' ' ' ASP . 14.0 m-20 -90.01 137.96 31.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 65.42 109.334 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 32.1 tt0 -39.38 110.43 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 75.43 110.252 -179.924 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.419 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 107.99 1.61 34.0 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.547 1.154 . . . . 72.4 111.042 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.409 ' N ' ' O ' ' B' ' 2' ' ' ASN . 7.7 m-20 -85.12 155.31 21.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 0.772 . . . . 64.21 109.316 179.951 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 11.7 t -125.13 138.82 53.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 75.43 109.312 179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.611 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.0 m-85 -130.64 131.5 44.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.085 . . . . 65.22 111.005 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.487 ' CG ' HG23 ' B' ' 15' ' ' VAL . 10.0 ttpt -130.3 157.45 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.436 1.085 . . . . 74.41 109.336 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 14.4 t -101.19 169.18 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 72.13 108.284 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -112.24 -6.19 14.11 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 62.33 110.274 -179.964 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.479 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -110.23 -72.07 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 75.45 109.29 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.5 p -65.3 -20.41 66.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 72.11 108.251 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.81 31.54 78.59 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.559 1.162 . . . . 62.15 110.926 179.937 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.468 ' OE1' ' CG1' ' B' ' 16' ' ' VAL . 2.2 tt0 -87.48 136.6 32.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.547 0.792 . . . . 74.35 110.339 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.487 HG23 ' CG ' ' B' ' 8' ' ' LYS . 21.6 t -118.36 139.38 45.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 73.14 109.294 -179.954 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.524 ' CG2' ' HE3' ' B' ' 33' ' ' MET . 15.9 m -147.05 161.68 8.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 63.44 109.293 179.979 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -110.86 162.87 14.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 64.52 109.316 179.983 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 73.5 t -106.84 85.68 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 72.15 109.265 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.04 -40.85 87.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 72.51 109.266 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 37.4 mt-10 -144.98 122.19 11.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.449 1.093 . . . . 72.54 110.31 -179.92 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -66.44 157.72 31.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 75.14 110.312 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.27 -133.92 3.43 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.435 1.084 . . . . 73.05 111.014 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -157.96 44.76 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.021 -0.832 . . . . 71.43 111.021 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.03 -151.65 5.52 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.048 -0.821 . . . . 74.4 111.048 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.5 ' CG2' ' OD2' ' B' ' 32' ' ' ASP . 3.0 m -126.65 151.38 48.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.568 0.804 . . . . 72.23 110.468 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.402 ' N ' HG21 ' B' ' 25' ' ' THR . 60.4 mt -102.67 89.78 3.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 73.31 109.301 -179.96 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.437 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.3 t -82.18 159.81 3.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 72.11 109.345 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.454 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 23.9 p -172.53 137.94 0.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 63.25 108.239 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.479 ' SG ' ' CD1' ' B' ' 11' ' ' LEU . 29.6 p 45.84 65.28 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 53.33 108.302 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.21 38.39 0.36 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 74.0 111.06 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -145.57 -164.92 2.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 0.768 . . . . 65.44 110.227 -179.949 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.5 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 0.2 OUTLIER -127.38 106.13 8.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 74.42 109.281 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.524 ' HE3' ' CG2' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.2 148.44 0.29 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 73.22 111.011 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -97.56 162.45 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 74.24 109.292 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.611 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.65 149.67 29.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 75.41 109.325 179.964 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.439 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 5.9 mm-40 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.607 1.192 . . . . 73.53 110.375 179.906 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.362 -0.607 . . . . 74.0 109.362 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 40.1 m-20 -121.35 124.49 44.69 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 70.14 109.332 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -61.27 115.77 4.09 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 71.02 110.348 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.58 8.09 38.26 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.455 1.097 . . . . 74.32 110.93 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -104.53 147.24 27.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 0.791 . . . . 75.13 109.313 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 17.7 t -109.99 146.92 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.153 . . . . 72.43 109.289 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.55 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -133.75 130.86 38.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 73.02 110.997 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.44 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 63.3 tttt -107.33 161.05 15.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 72.11 109.307 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.404 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 41.7 t -81.25 -25.74 36.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 75.33 108.282 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.469 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 14.1 mm-40 64.59 9.52 5.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 71.14 110.268 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.404 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 33.2 mt -129.75 -87.25 0.52 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.521 1.138 . . . . 70.32 109.294 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.7 p -56.88 -33.91 67.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.147 . . . . 72.31 108.296 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.412 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 102.13 36.33 3.67 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.499 1.125 . . . . 65.51 110.993 179.968 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.44 ' HB2' ' HA3' ' B' ' 22' ' ' GLY . 7.9 tt0 -93.09 132.59 37.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.401 0.706 . . . . 73.41 110.359 179.935 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.4 ' HB ' ' HB3' ' B' ' 20' ' ' GLU . 17.9 t -120.94 127.03 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 73.31 109.28 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.52 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 21.5 m -137.38 164.28 29.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 75.32 109.331 179.956 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.492 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.9 OUTLIER -116.62 159.94 21.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 71.53 109.34 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.436 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 42.9 t -106.2 86.17 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 73.25 109.325 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.01 -41.26 99.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 73.42 109.286 -179.932 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.3 116.31 8.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 75.44 110.288 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -65.16 150.66 47.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 72.33 110.314 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.95 -166.34 10.67 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.431 1.082 . . . . 53.45 111.059 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.44 40.87 2.3 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 110.937 -0.865 . . . . 71.34 110.937 -179.938 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.54 142.75 10.25 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 110.978 -0.849 . . . . 72.22 110.978 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.4 t -87.52 139.53 30.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 0.769 . . . . 74.0 110.358 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.425 ' CB ' ' HE1' ' A' ' 33' ' ' MET . 5.7 mt -80.41 123.98 28.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 64.3 109.329 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -118.03 154.26 20.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 75.03 109.335 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.2 t -160.06 131.08 5.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 74.42 108.318 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 75.2 m 59.99 41.11 17.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 63.41 108.3 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.54 26.6 57.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.548 1.155 . . . . 73.41 111.06 -179.912 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.482 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 26.8 tt0 -128.74 161.46 29.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 0.761 . . . . 73.54 110.283 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.482 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 3.0 p-10 -89.65 104.71 17.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 73.11 109.307 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.482 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -42.88 135.33 3.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 74.42 110.979 179.954 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.469 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.6 t -91.59 164.22 2.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 74.45 109.231 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.55 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.82 141.65 39.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 73.32 109.218 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.44 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.8 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 74.41 110.343 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.421 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.293 -0.632 . . . . 72.15 109.293 . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.421 ' O ' ' O ' ' B' ' 1' ' ' ALA . 8.6 m120 55.95 108.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 75.23 109.314 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 61.3 tt0 -52.25 153.47 2.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.089 . . . . 71.23 110.327 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.05 4.97 79.44 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.491 1.119 . . . . 71.41 110.954 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -79.4 156.46 27.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 0.751 . . . . 75.1 109.245 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -126.96 147.52 31.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 75.44 109.299 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.548 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -135.46 128.22 31.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 63.02 111.058 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.455 ' HG2' ' CG2' ' B' ' 15' ' ' VAL . 0.6 OUTLIER -123.95 148.51 46.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.454 1.096 . . . . 75.45 109.31 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.411 ' O ' ' HD2' ' B' ' 8' ' ' LYS . 12.6 t -92.5 170.09 10.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 74.21 108.265 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 -113.65 -3.56 13.57 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.495 1.122 . . . . 71.3 110.372 179.924 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.481 ' CD1' ' SG ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -118.06 -73.94 0.62 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 74.32 109.326 179.935 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 30.4 p -64.41 -14.75 58.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 64.14 108.296 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.66 38.95 59.86 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.581 1.176 . . . . 72.32 111.015 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.421 ' NE2' HD23 ' A' ' 26' ' ' LEU . 3.4 tt0 -86.9 141.54 28.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 0.788 . . . . 75.55 110.32 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.455 ' CG2' ' HG2' ' B' ' 8' ' ' LYS . 23.3 t -116.04 131.95 66.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 74.41 109.315 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.492 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 18.6 m -143.36 164.61 15.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 75.34 109.277 179.944 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.606 ' HG2' ' N ' ' B' ' 18' ' ' VAL . 7.9 tttp -124.52 156.01 38.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 75.33 109.241 -179.944 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.606 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 64.6 t -100.38 83.77 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.582 1.176 . . . . 70.44 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tt -59.03 -45.79 89.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 74.21 109.19 -179.915 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.412 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -138.15 126.5 23.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 72.0 110.309 -179.984 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.401 ' O ' ' O ' ' B' ' 20' ' ' GLU . 4.2 mt-10 -42.43 165.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 74.12 110.252 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.44 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -159.99 137.41 5.05 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.484 1.115 . . . . 53.12 111.024 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.58 46.81 3.52 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.97 -0.852 . . . . 72.34 110.97 -179.957 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -141.12 -153.28 5.92 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.017 -0.833 . . . . 74.34 111.017 179.965 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.449 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 8.8 m -128.67 153.15 47.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 0.788 . . . . 75.12 110.381 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.426 ' N ' HG21 ' B' ' 25' ' ' THR . 66.4 mt -105.23 83.25 1.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 75.22 109.341 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 2.3 t -79.48 156.77 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 61.02 109.321 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.457 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.1 p -168.97 135.85 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 64.34 108.345 -179.925 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' CD1' ' B' ' 11' ' ' LEU . 19.8 p 47.49 64.06 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 62.12 108.28 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 39.78 36.03 0.7 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.456 1.097 . . . . 65.12 111.028 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.11 -164.79 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 0.804 . . . . 71.32 110.283 -179.98 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.7 OUTLIER -129.68 103.7 7.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 75.22 109.271 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.424 ' SD ' ' SG ' ' B' ' 28' ' ' CYS . 0.0 OUTLIER -43.43 142.06 1.22 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 74.35 110.959 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -89.54 162.27 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 73.3 109.299 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.548 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -106.6 125.64 51.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.093 . . . . 75.23 109.315 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.436 ' CD ' ' HB2' ' B' ' 8' ' ' LYS . 23.6 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.549 1.156 . . . . 72.25 110.304 -179.99 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.402 ' CB ' HG22 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.287 -0.635 . . . . 73.2 109.287 . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.412 ' O ' ' HB2' ' A' ' 5' ' ' ASP . 10.4 p30 -77.68 133.53 38.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 73.45 109.297 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 61.3 tt0 -40.81 133.59 2.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.574 1.171 . . . . 74.34 110.322 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.95 -0.52 60.65 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.459 1.099 . . . . 74.43 111.057 -179.94 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.412 ' HB2' ' O ' ' A' ' 2' ' ' ASN . 2.0 m-20 -97.29 152.3 19.02 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 72.51 109.311 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.6 t -117.61 146.68 21.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 74.23 109.308 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.568 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 6.3 m-85 -127.56 140.23 52.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.416 1.072 . . . . 73.31 110.999 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 66.2 tttt -120.11 129.45 54.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 73.23 109.38 179.933 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.438 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 54.1 t -50.94 -32.31 20.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 72.31 108.295 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.438 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.1 mm-40 69.45 6.02 5.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 75.42 110.298 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.421 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 28.6 mt -123.37 -82.42 0.65 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.602 1.189 . . . . 63.31 109.252 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.0 p -58.94 -43.9 91.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 71.33 108.301 -179.959 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.86 27.49 3.22 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.564 1.165 . . . . 71.51 110.978 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.485 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.7 tt0 -90.8 136.57 32.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 0.79 . . . . 75.15 110.293 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.411 ' HB ' ' HB3' ' B' ' 20' ' ' GLU . 87.0 t -123.82 132.86 70.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 72.53 109.342 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.5 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 16.3 m -137.46 163.44 31.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 74.43 109.321 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.56 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -115.47 152.21 33.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 74.41 109.341 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.552 ' HA ' HG13 ' B' ' 16' ' ' VAL . 54.9 t -96.15 88.38 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 72.41 109.286 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.406 ' CD2' HG13 ' B' ' 15' ' ' VAL . 5.8 tp -68.65 -42.17 78.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 75.23 109.336 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -149.98 107.23 3.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 74.52 110.339 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -68.15 151.62 46.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 75.3 110.316 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.42 -158.23 7.5 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.538 1.149 . . . . 62.13 110.934 -179.889 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.72 52.66 1.48 Allowed Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.024 -0.83 . . . . 63.54 111.024 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.23 171.31 31.52 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.005 -0.838 . . . . 75.14 111.005 179.973 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -121.27 142.86 49.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.469 0.746 . . . . 72.44 110.395 -179.996 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mt -76.28 113.52 13.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 74.31 109.321 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -113.2 142.32 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 72.43 109.293 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.7 t -159.6 127.23 4.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 63.34 108.275 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.414 ' C ' ' N ' ' A' ' 31' ' ' GLU . 51.6 m 56.64 56.59 5.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 72.15 108.232 179.947 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 43.29 25.66 0.47 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.556 1.16 . . . . 75.51 110.972 179.892 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.414 ' N ' ' C ' ' A' ' 29' ' ' CYS . 12.2 tt0 -128.04 146.37 50.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 0.749 . . . . 73.53 110.317 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 33' ' ' MET . 0.6 OUTLIER -80.97 98.54 7.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 74.41 109.316 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.477 ' C ' ' O ' ' A' ' 32' ' ' ASP . 9.6 mtp -31.14 126.43 0.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 75.03 110.963 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 10.1 t -79.61 163.06 3.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 73.23 109.278 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.568 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.66 135.6 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 73.43 109.304 -179.959 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.3 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 73.04 110.31 -179.97 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.495 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.366 -0.605 . . . . 61.02 109.366 . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.546 ' O ' ' C ' ' B' ' 3' ' ' GLU . 3.3 p-10 43.84 97.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.105 . . . . 43.31 109.299 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.546 ' C ' ' O ' ' B' ' 2' ' ' ASN . 58.6 tt0 -26.22 131.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 74.42 110.319 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 106.37 8.65 32.82 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.467 1.105 . . . . 72.43 111.011 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.457 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.6 OUTLIER -88.79 161.27 16.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 0.762 . . . . 71.55 109.315 -179.969 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 5.1 t -123.18 136.98 58.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.573 1.171 . . . . 71.33 109.345 179.992 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.62 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.7 m-85 -122.65 135.64 54.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 74.33 111.007 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.466 ' HB2' ' CG2' ' B' ' 15' ' ' VAL . 1.5 tttt -131.96 154.16 49.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.581 1.176 . . . . 73.21 109.326 179.911 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 36.5 t -104.12 167.61 9.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 61.32 108.304 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 79.2 mm-40 -108.3 -20.88 12.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 72.42 110.264 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.439 ' CD1' ' HG3' ' B' ' 31' ' ' GLU . 1.0 OUTLIER -90.52 -76.78 0.42 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 74.13 109.308 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 8.5 p -63.88 -28.35 69.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 54.42 108.353 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.79 28.53 70.61 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.488 1.118 . . . . 54.53 111.015 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.491 ' HG2' ' N ' ' B' ' 15' ' ' VAL . 0.9 OUTLIER -83.38 140.85 32.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 72.15 110.315 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.491 ' N ' ' HG2' ' B' ' 14' ' ' GLN . 96.9 t -123.56 135.43 63.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 75.35 109.343 179.974 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.661 ' CG2' ' HE2' ' B' ' 33' ' ' MET . 14.2 m -141.71 165.52 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 73.12 109.219 -179.944 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.5 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.1 ttmt -112.35 160.08 18.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 71.53 109.272 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.429 ' N ' ' HG2' ' B' ' 17' ' ' LYS . 77.6 t -105.54 85.58 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 74.23 109.264 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.42 -41.64 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 74.31 109.302 179.956 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.411 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 2.5 tp10 -136.88 118.75 15.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 63.45 110.235 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 80.4 mt-10 -43.19 157.18 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 73.23 110.29 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.485 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.15 -162.85 11.29 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.449 1.093 . . . . 75.42 111.036 -179.967 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.14 -43.83 0.11 Allowed Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.979 -0.848 . . . . 72.45 110.979 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.93 -147.73 0.65 Allowed Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.979 -0.848 . . . . 53.2 110.979 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.477 HG23 ' N ' ' B' ' 26' ' ' LEU . 1.8 m -123.94 148.98 46.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 0.784 . . . . 74.54 110.378 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.477 ' N ' HG23 ' B' ' 25' ' ' THR . 43.6 mt -94.8 87.17 4.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 73.23 109.289 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.409 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.1 t -79.84 158.47 4.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 75.34 109.265 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.5 p -169.65 137.26 1.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 75.3 108.357 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.463 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 21.9 p 46.78 65.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 75.54 108.293 -179.965 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.0 32.44 0.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.517 1.136 . . . . 72.21 111.045 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.439 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 0.0 OUTLIER -139.84 -161.18 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 72.41 110.313 -179.926 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.408 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 2.9 t0 -131.52 107.01 8.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 71.15 109.255 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.661 ' HE2' ' CG2' ' B' ' 16' ' ' VAL . 0.4 OUTLIER -40.08 158.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 72.34 111.006 179.919 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.2 t -106.68 156.54 7.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 71.13 109.28 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.62 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.79 141.6 42.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 72.34 109.267 -179.997 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.432 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.6 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 70.52 110.316 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.428 ' O ' ' CB ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.29 -0.633 . . . . 71.12 109.29 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.428 ' CB ' ' O ' ' A' ' 1' ' ' ALA . 21.8 m-20 76.49 121.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 74.51 109.297 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.446 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 34.1 tt0 -49.44 143.98 6.08 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.527 1.142 . . . . 72.5 110.232 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.446 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.15 4.21 66.9 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.491 1.119 . . . . 73.11 110.969 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.406 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.1 m-20 -96.48 151.36 19.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 0.75 . . . . 71.12 109.287 -179.945 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.409 HG13 ' N ' ' A' ' 7' ' ' TYR . 2.9 t -116.89 145.66 22.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.442 1.089 . . . . 75.23 109.291 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.804 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -130.91 126.87 37.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 74.4 111.043 179.97 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.468 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 56.8 tttt -111.14 138.74 47.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 71.44 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.418 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 52.6 t -59.17 -28.76 66.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.532 1.145 . . . . 70.41 108.331 179.931 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 10.6 mm-40 66.3 7.01 4.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 74.52 110.268 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.418 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 26.8 mt -125.2 -84.8 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 73.42 109.288 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.0 p -57.6 -39.99 78.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 75.31 108.321 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.24 29.16 3.55 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.483 1.114 . . . . 64.01 110.923 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -88.08 131.78 34.54 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 0.735 . . . . 74.01 110.254 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.468 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 68.1 t -120.01 128.99 75.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.506 1.129 . . . . 73.5 109.239 -179.963 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.491 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 16.5 m -137.91 163.67 29.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 75.52 109.317 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.536 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 9.6 tttt -116.79 151.36 36.65 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.521 1.138 . . . . 75.41 109.284 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.454 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 44.2 t -97.45 86.89 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 74.35 109.324 179.96 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -68.43 -42.28 79.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 73.34 109.334 179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -138.74 106.69 5.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 72.12 110.29 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -60.67 147.72 41.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 74.14 110.235 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.11 -147.39 7.04 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 65.15 111.023 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.22 -49.03 0.95 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 111.001 -0.839 . . . . 54.34 111.001 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.95 162.44 52.8 Favored Glycine 0 CA--C 1.529 0.944 0 N-CA-C 111.077 -0.809 . . . . 74.1 111.077 179.922 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.3 t -96.96 152.32 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 0.735 . . . . 72.21 110.402 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 1.0 OUTLIER -81.0 125.52 30.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 1.066 . . . . 73.14 109.316 179.928 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.5 t -115.51 149.15 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 75.1 109.276 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.6 t -157.36 130.32 7.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 74.42 108.252 -179.968 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.7 m 57.46 47.16 16.81 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 72.21 108.317 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 51.12 30.03 22.8 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.544 1.152 . . . . 73.22 110.985 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 13.9 tt0 -132.56 152.36 51.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 0.799 . . . . 73.4 110.302 179.948 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -81.8 103.26 11.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 75.33 109.376 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.47 ' HE2' ' CG2' ' A' ' 16' ' ' VAL . 35.6 mtp -42.4 126.26 3.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.499 1.124 . . . . 74.1 110.953 -179.944 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 4.7 t -85.24 164.73 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 75.42 109.276 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.804 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -124.43 140.33 53.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 75.53 109.328 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.131 . . . . 73.32 110.348 179.954 . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.532 ' N ' ' CB ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.331 -0.618 . . . . 73.21 109.331 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 7.1 m120 52.43 98.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 74.14 109.352 -179.946 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 59.1 tt0 -46.14 134.15 8.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 74.25 110.322 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.07 8.15 56.93 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.417 1.073 . . . . 74.24 111.037 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -87.87 146.63 25.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 73.41 109.326 179.967 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.96 138.34 48.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 73.42 109.255 -179.944 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.642 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 7.3 m-85 -126.03 142.74 51.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 71.02 111.043 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.658 ' HD3' ' O ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -138.3 150.3 46.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 72.14 109.301 -179.974 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.658 ' O ' ' HD3' ' B' ' 8' ' ' LYS . 15.3 t -97.07 158.45 15.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 70.33 108.333 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -108.87 13.52 24.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 75.41 110.34 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.412 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 6.7 tp -131.71 -72.74 0.53 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 75.44 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.412 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 25.4 p -66.82 -18.43 65.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 72.43 108.336 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.41 44.69 97.71 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.115 . . . . 74.41 110.968 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.438 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.2 tt0 -99.92 134.27 43.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 0.737 . . . . 73.11 110.267 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.431 ' O ' HG13 ' B' ' 16' ' ' VAL . 13.5 t -121.14 130.9 74.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 74.02 109.276 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.6 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 27.3 m -140.7 163.85 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 72.41 109.329 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.491 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -111.35 158.45 19.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 64.43 109.336 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.464 ' N ' ' HG3' ' B' ' 17' ' ' LYS . 54.2 t -109.01 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.45 1.094 . . . . 64.34 109.309 179.941 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.0 -41.49 86.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.407 1.067 . . . . 74.23 109.29 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.85 119.77 13.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 74.32 110.252 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.532 ' CB ' ' N ' ' B' ' 1' ' ' ALA . 12.0 pt-20 -64.65 157.8 26.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 75.14 110.232 -179.948 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -152.95 160.65 29.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 70.33 111.033 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.06 53.63 4.49 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.969 -0.852 . . . . 72.11 110.969 -179.945 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -136.24 -164.22 10.16 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.959 -0.856 . . . . 73.43 110.959 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.439 HG23 ' N ' ' B' ' 26' ' ' LEU . 23.5 m -123.06 149.5 44.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 0.757 . . . . 72.41 110.492 179.96 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.439 ' N ' HG23 ' B' ' 25' ' ' THR . 26.1 mt -101.1 76.76 1.76 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 73.21 109.363 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.429 HG12 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -80.93 154.33 4.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.526 1.141 . . . . 74.04 109.192 -179.922 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.545 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 16.6 p -165.36 137.35 4.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 60.34 108.305 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.452 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 23.4 p 46.41 67.69 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 1.08 . . . . 72.32 108.335 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.417 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.11 34.46 0.08 OUTLIER Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.504 1.128 . . . . 62.05 111.023 -179.916 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.429 ' O ' HG12 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.9 -161.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 0.727 . . . . 72.32 110.283 179.945 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 26.9 t70 -133.38 106.32 7.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.569 1.168 . . . . 70.25 109.299 -179.941 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.6 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -45.32 163.06 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 74.25 111.014 179.991 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 4.4 t -109.74 164.03 6.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 73.22 109.302 179.899 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.642 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -116.31 135.81 53.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 73.12 109.287 179.992 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.45 ' NE2' ' HG3' ' B' ' 8' ' ' LYS . 2.9 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 71.12 110.364 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.403 ' O ' ' CG ' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.296 -0.631 . . . . 71.23 109.296 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.1 m120 62.71 126.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 73.35 109.349 -179.947 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.414 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 66.5 tt0 -53.67 149.04 8.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.558 1.161 . . . . 63.43 110.313 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.414 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 89.8 0.58 78.19 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.474 1.109 . . . . 73.22 110.964 179.993 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 0.7 OUTLIER -98.01 148.58 23.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 0.744 . . . . 55.32 109.321 179.961 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.432 HG12 ' N ' ' A' ' 7' ' ' TYR . 27.4 t -113.06 142.63 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 70.43 109.308 -179.995 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 8.8 m-85 -126.11 138.43 53.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 75.21 110.968 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.439 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 2.6 tttt -113.48 156.43 23.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 72.5 109.365 179.921 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.8 t -78.53 -23.81 46.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.068 . . . . 54.24 108.303 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 61.94 10.94 3.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.108 . . . . 63.12 110.258 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 36.6 mt -131.24 -85.76 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 74.3 109.35 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -60.76 -28.09 68.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 72.44 108.271 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.8 34.15 5.84 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.481 1.113 . . . . 72.33 111.011 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.467 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 4.0 tt0 -87.02 133.12 33.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 74.35 110.261 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 50.4 t -119.97 128.46 75.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 74.21 109.261 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.558 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 12.4 m -138.78 164.68 25.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 74.41 109.314 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.422 ' CG ' HG22 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -118.0 165.01 14.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 74.32 109.306 179.953 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 75.9 t -109.26 89.31 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 74.11 109.342 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.06 -41.37 74.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 74.41 109.302 -179.951 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -144.2 104.23 4.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.595 1.184 . . . . 71.3 110.289 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -62.01 148.26 44.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 73.14 110.33 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.67 -168.28 11.34 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.447 1.092 . . . . 61.23 110.984 -179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -97.91 44.93 1.75 Allowed Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.019 -0.832 . . . . 70.11 111.019 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.1 143.68 11.91 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.943 -0.863 . . . . 74.53 110.943 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.9 t -92.42 136.4 33.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 0.792 . . . . 62.12 110.426 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.428 HD22 ' NE2' ' B' ' 14' ' ' GLN . 7.3 mt -77.75 123.97 27.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 74.5 109.289 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.4 t -118.43 149.95 20.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.102 . . . . 73.21 109.308 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 17.2 t -157.06 131.4 8.52 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.5 1.125 . . . . 73.55 108.34 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 74.4 m 59.16 46.06 13.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 75.2 108.275 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.35 26.59 37.51 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.52 1.137 . . . . 62.33 111.053 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 34.0 tt0 -128.67 162.03 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 0.755 . . . . 74.02 110.296 179.967 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.488 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 m-20 -92.34 100.8 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 74.02 109.326 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.515 ' CE ' ' O ' ' A' ' 7' ' ' TYR . 21.4 mtp -37.35 127.92 1.03 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 72.03 110.985 -179.922 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 11.1 t -82.67 161.31 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 72.54 109.329 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 13.8 tmtt? -104.2 143.51 32.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.123 . . . . 74.31 109.263 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.439 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 16.1 mm-40 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 72.53 110.296 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.507 ' CA ' ' OD2' ' B' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.258 -0.645 . . . . 63.13 109.258 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.472 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 27.1 p30 -118.98 57.45 0.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.421 1.076 . . . . 73.33 109.364 179.931 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.438 ' O ' ' O ' ' B' ' 2' ' ' ASN . 28.2 tt0 59.91 138.54 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 75.13 110.354 -179.948 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.414 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 73.01 21.21 80.04 Favored Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.531 1.145 . . . . 62.44 110.991 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.507 ' OD2' ' CA ' ' B' ' 1' ' ' ALA . 0.0 OUTLIER -105.17 128.85 53.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 0.783 . . . . 75.53 109.294 -179.994 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 19.2 t -102.57 133.06 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.32 109.27 -179.966 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.597 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.8 m-85 -121.57 133.67 55.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 73.14 111.02 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.413 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 75.2 tttt -129.89 147.05 51.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 75.34 109.328 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 5.5 t -90.27 169.57 11.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 71.35 108.263 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -118.48 5.18 11.72 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.085 . . . . 73.44 110.226 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 2.2 tp -128.63 -65.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 73.51 109.275 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.3 p -71.11 -11.42 60.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 75.24 108.264 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.03 48.72 45.23 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.528 1.143 . . . . 73.52 111.079 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.428 ' NE2' HD22 ' A' ' 26' ' ' LEU . 4.7 tt0 -103.89 131.12 51.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 75.51 110.362 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 18.3 t -113.57 134.82 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 65.32 109.274 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.404 HG21 ' CE ' ' B' ' 33' ' ' MET . 16.8 m -143.47 162.36 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.56 1.163 . . . . 71.45 109.318 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.558 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -115.78 159.14 21.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 71.4 109.212 -179.924 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 60.2 t -112.63 86.45 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 73.41 109.294 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.53 -41.56 96.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 74.14 109.289 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.404 ' O ' ' O ' ' B' ' 21' ' ' GLU . 5.6 mt-10 -136.28 125.42 24.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 73.22 110.279 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.47 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 57.0 tt0 -40.01 160.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.534 1.146 . . . . 75.14 110.334 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.47 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -136.85 138.81 10.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.47 1.106 . . . . 34.1 111.0 179.975 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.15 38.86 3.14 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.947 -0.861 . . . . 71.54 110.947 -179.953 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -147.2 -144.05 3.95 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.031 -0.828 . . . . 63.41 111.031 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -128.93 149.16 50.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 0.749 . . . . 75.04 110.375 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 24.9 mt -95.15 81.09 3.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 73.55 109.31 179.973 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.412 HG11 ' O ' ' B' ' 31' ' ' GLU . 2.4 t -82.06 154.2 4.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 73.11 109.287 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.454 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.9 p -165.62 135.12 3.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 75.53 108.234 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.474 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.3 p 47.81 67.09 0.88 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.102 . . . . 73.13 108.329 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.58 31.39 0.08 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.596 1.185 . . . . 52.43 110.999 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -135.71 -162.14 1.23 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.591 0.818 . . . . 74.45 110.267 179.939 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.69 102.28 5.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 71.14 109.271 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.42 ' SD ' ' SG ' ' B' ' 28' ' ' CYS . 0.0 OUTLIER -42.08 150.65 0.12 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 75.4 111.069 179.99 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.4 t -97.8 157.96 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.085 . . . . 74.53 109.327 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.597 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.14 140.75 43.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 73.53 109.317 179.992 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.401 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.4 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 74.0 110.279 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.442 ' CB ' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.357 -0.608 . . . . 75.5 109.357 . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.436 ' OD1' ' CG ' ' A' ' 5' ' ' ASP . 1.9 p30 41.86 92.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 73.43 109.272 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.435 ' C ' ' O ' ' A' ' 2' ' ' ASN . 37.1 tt0 -35.05 144.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 74.53 110.298 179.962 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.07 -3.5 51.78 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.493 1.121 . . . . 72.52 111.072 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.436 ' CG ' ' OD1' ' A' ' 2' ' ' ASN . 4.0 m-20 -91.3 153.38 19.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 74.5 109.267 -179.982 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -120.69 139.84 46.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 74.2 109.275 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 12.0 m-85 -124.39 136.48 54.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 72.11 110.988 -179.987 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.425 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 36.1 tttt -123.36 137.02 54.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 71.32 109.282 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.5 t -72.16 152.31 42.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 72.11 108.312 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.403 ' O ' HD23 ' A' ' 11' ' ' LEU . 10.2 mm-40 -105.12 15.24 27.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 71.43 110.357 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.491 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 4.3 mt -119.87 -81.21 0.63 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 73.21 109.358 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.4 p -67.65 -53.9 24.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.568 1.167 . . . . 73.53 108.298 179.959 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.11 25.99 2.85 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.473 1.108 . . . . 74.34 110.985 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.5 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -76.4 137.74 39.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 0.745 . . . . 71.13 110.357 179.984 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.444 ' N ' ' HG2' ' A' ' 14' ' ' GLN . 37.0 t -117.66 138.28 48.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.118 . . . . 74.4 109.3 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.501 HG23 ' CE ' ' A' ' 33' ' ' MET . 13.0 m -143.6 163.62 15.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 73.14 109.26 -179.923 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.491 ' HG2' ' N ' ' A' ' 18' ' ' VAL . 5.0 ttmt -114.6 163.61 15.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.404 1.065 . . . . 73.34 109.361 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.491 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 72.4 t -106.48 88.41 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 74.34 109.278 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.439 ' CB ' HG12 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -69.27 -42.65 75.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 70.01 109.304 179.933 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.429 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 9.4 tp10 -138.64 126.78 22.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 71.32 110.299 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -47.86 156.04 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.34 110.331 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.48 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -125.14 -167.71 12.62 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.45 1.094 . . . . 54.11 110.985 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -114.02 -48.27 0.58 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.992 -0.843 . . . . 63.14 110.992 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -89.85 -172.94 45.31 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.993 -0.843 . . . . 63.11 110.993 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.7 t -97.42 150.43 21.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 0.738 . . . . 71.33 110.47 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 61.6 mt -83.11 118.47 23.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 75.22 109.338 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.543 ' CG1' ' O ' ' A' ' 31' ' ' GLU . 45.2 t -109.86 140.76 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 73.24 109.298 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.473 ' N ' HG13 ' A' ' 27' ' ' VAL . 48.1 t -140.47 133.26 29.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 63.41 108.241 179.978 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.491 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 21.3 p 39.81 78.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 74.33 108.271 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.445 ' C ' ' O ' ' A' ' 29' ' ' CYS . . . 33.13 41.49 0.13 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.487 1.117 . . . . 72.42 111.087 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.543 ' O ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -144.21 -173.63 4.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 0.788 . . . . 74.24 110.265 -179.994 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -126.08 117.26 22.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 70.22 109.304 -179.956 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.501 ' CE ' HG23 ' A' ' 16' ' ' VAL . 6.7 mtm -56.32 145.92 25.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 73.23 110.956 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 5.5 t -103.12 163.37 3.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.535 1.147 . . . . 75.12 109.279 179.963 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.19 131.25 54.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 64.11 109.301 179.938 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.425 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 22.7 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 74.21 110.307 179.975 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.422 ' N ' ' HA ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.325 -0.62 . . . . 71.43 109.325 . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' B' ' 1' ' ' ALA . 3.8 m-20 39.12 89.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 74.31 109.27 179.962 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -42.4 133.31 3.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 75.33 110.261 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.96 12.15 59.37 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.524 1.14 . . . . 64.11 110.99 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -95.72 147.22 23.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 73.41 109.283 179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.414 ' CG2' ' HG3' ' B' ' 17' ' ' LYS . 8.3 t -112.68 142.22 25.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 70.35 109.27 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.596 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.2 m-85 -128.25 132.23 48.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 75.43 111.016 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.448 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 10.4 tttt -129.11 150.96 50.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.149 . . . . 74.22 109.27 -179.937 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 32.0 t -97.61 168.08 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 71.34 108.322 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 81.6 mm-40 -108.56 -18.2 13.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 72.22 110.285 -179.954 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.463 ' CD1' ' HG3' ' B' ' 31' ' ' GLU . 0.5 OUTLIER -95.51 -77.2 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.558 1.161 . . . . 73.3 109.234 -179.932 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.7 p -61.21 -29.86 70.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.082 . . . . 71.0 108.259 -179.974 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 71.8 27.98 69.79 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.491 1.119 . . . . 74.51 110.999 -179.935 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.48 ' HB2' ' CA ' ' A' ' 22' ' ' GLY . 1.7 tt0 -82.07 142.13 32.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 0.751 . . . . 72.02 110.377 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.444 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 41.3 t -119.29 136.6 55.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 74.03 109.346 -179.975 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.482 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 18.8 m -143.38 161.88 16.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.439 1.087 . . . . 75.21 109.297 179.971 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.463 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.1 tttt -113.03 166.08 11.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 73.31 109.328 -179.981 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 86.7 t -109.63 89.09 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 73.12 109.308 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.32 -41.2 77.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 63.44 109.336 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.406 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 16.6 tp10 -138.82 119.33 13.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 71.44 110.285 179.951 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.422 ' HA ' ' N ' ' B' ' 1' ' ' ALA . 46.8 mt-10 -41.55 150.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 74.44 110.218 -179.956 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.451 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.26 -160.77 10.97 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 71.43 110.967 179.969 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -131.79 -49.14 0.1 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.002 -0.839 . . . . 63.24 111.002 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.36 -158.4 5.91 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.008 -0.837 . . . . 54.51 111.008 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.416 HG23 ' N ' ' B' ' 26' ' ' LEU . 1.9 m -114.04 151.1 32.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 74.22 110.401 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.416 ' N ' HG23 ' B' ' 25' ' ' THR . 73.6 mt -89.52 89.43 7.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 75.32 109.313 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.431 ' HA ' ' HA ' ' B' ' 32' ' ' ASP . 2.3 t -79.12 153.22 4.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 64.22 109.316 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.492 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 21.5 p -167.09 138.16 3.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 63.44 108.285 -179.97 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 23.7 p 47.73 62.3 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 75.13 108.259 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 41.11 35.16 1.0 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 54.31 110.973 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.463 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 0.0 OUTLIER -141.51 -163.19 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 55.34 110.316 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.431 ' HA ' ' HA ' ' B' ' 27' ' ' VAL . 1.0 OUTLIER -132.58 101.27 5.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 61.32 109.301 -179.978 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.405 ' HG3' ' SG ' ' B' ' 28' ' ' CYS . 6.3 ttm -38.3 151.11 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 74.34 111.039 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.7 t -98.26 160.82 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 73.14 109.254 -179.946 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.596 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.59 143.34 39.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 72.2 109.265 179.978 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 74.33 110.275 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.449 ' O ' ' HB2' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.352 -0.61 . . . . 71.52 109.352 . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.449 ' HB2' ' O ' ' A' ' 1' ' ' ALA . 15.4 m-20 67.86 129.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 70.14 109.271 179.941 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.422 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 33.9 tt0 -57.63 151.41 17.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 72.34 110.351 179.915 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.422 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 83.46 9.73 83.03 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.533 1.146 . . . . 71.04 111.002 179.965 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.6 OUTLIER -101.52 149.94 23.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 74.12 109.268 -179.967 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.418 HG11 ' HG3' ' A' ' 36' ' ' GLN . 2.9 t -116.14 137.59 49.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 72.23 109.335 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.591 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -125.05 135.59 52.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 71.23 110.977 -179.964 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.446 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 3.8 ttpt -110.06 164.21 12.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 71.52 109.313 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.4 t -83.23 -25.49 31.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.596 1.185 . . . . 75.31 108.322 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 65.1 12.12 7.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 75.15 110.307 179.971 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.401 ' HG ' ' OE1' ' A' ' 31' ' ' GLU . 18.1 mt -133.29 -86.26 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.579 1.175 . . . . 74.42 109.256 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.6 p -56.01 -40.34 73.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 55.21 108.323 -179.956 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.19 35.52 2.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.583 1.177 . . . . 40.33 110.965 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.418 ' NE2' HD22 ' B' ' 26' ' ' LEU . 2.7 tt0 -96.05 131.98 41.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 0.731 . . . . 64.04 110.312 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.446 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 46.7 t -120.81 132.85 69.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.14 . . . . 64.04 109.316 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.528 ' CG2' ' HE1' ' A' ' 33' ' ' MET . 14.6 m -140.03 164.32 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 71.43 109.323 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.575 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.0 ttpt -115.67 151.86 34.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 74.31 109.265 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.493 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 54.9 t -100.2 85.86 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 75.53 109.327 179.963 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.402 HD11 ' NZ ' ' A' ' 17' ' ' LYS . 40.7 tp -68.12 -43.38 78.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 73.34 109.23 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -135.48 120.89 19.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 73.32 110.358 -179.955 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -66.15 155.05 38.04 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.494 1.121 . . . . 74.44 110.297 -179.939 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.2 178.49 20.79 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 72.43 110.959 -179.893 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.64 45.72 1.83 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.0 -0.84 . . . . 64.3 111.0 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.85 152.24 23.8 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.986 -0.845 . . . . 74.4 110.986 179.953 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -92.33 142.36 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 0.783 . . . . 74.55 110.412 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.48 ' CB ' ' HE3' ' A' ' 33' ' ' MET . 10.7 mt -78.91 121.39 24.81 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 74.1 109.278 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.469 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 6.3 t -116.38 150.62 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 75.42 109.286 179.955 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.3 t -161.67 129.15 4.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 74.32 108.291 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.4 m 57.85 47.73 14.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 75.25 108.31 -179.964 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.97 28.74 18.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.519 1.137 . . . . 70.51 111.003 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.529 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.3 tt0 -131.47 151.97 51.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 64.45 110.286 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.529 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 47.1 m-20 -82.72 100.75 10.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 71.45 109.283 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.528 ' HE1' ' CG2' ' A' ' 16' ' ' VAL . 1.6 mtm -37.36 135.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 72.4 111.033 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 20.4 t -93.77 166.01 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 73.33 109.291 -179.978 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.591 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 140.64 46.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.093 . . . . 75.22 109.328 -179.969 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.418 ' HG3' HG11 ' A' ' 6' ' ' VAL . 20.2 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 74.11 110.311 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.423 ' N ' ' HG3' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.285 -0.635 . . . . 74.32 109.285 . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.8 m-20 -149.7 139.46 21.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 74.52 109.284 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 41.0 tt0 -73.1 118.63 16.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.58 1.175 . . . . 75.2 110.329 179.998 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.426 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 101.21 6.29 51.52 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.476 1.11 . . . . 74.51 110.976 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -92.87 147.7 22.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 0.792 . . . . 73.43 109.308 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.0 t -117.75 136.7 54.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 72.12 109.277 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.607 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.0 m-85 -121.51 138.37 54.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 64.22 111.016 179.976 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.474 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 21.1 tttt -131.39 151.09 51.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 73.31 109.339 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 6.4 t -92.84 173.88 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.479 1.112 . . . . 54.42 108.267 -179.925 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 73.9 mm-40 -121.43 5.37 10.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.589 1.181 . . . . 74.22 110.317 179.939 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 3.1 tp -129.88 -66.3 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.44 109.303 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -70.58 -11.61 61.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 73.42 108.315 179.934 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.68 47.69 51.86 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.495 1.122 . . . . 71.21 110.994 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.45 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -102.93 134.2 46.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 0.772 . . . . 72.35 110.272 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 37.8 t -118.83 130.93 72.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 74.54 109.265 179.951 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.575 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 16.8 m -139.29 163.46 26.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 75.35 109.289 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.483 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -112.49 161.3 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 63.44 109.31 -179.986 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 99.2 t -107.98 86.2 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 75.35 109.269 -179.977 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tt -67.8 -41.0 83.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 74.33 109.317 -180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.4 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 7.3 tp10 -137.29 117.08 13.11 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.086 . . . . 75.13 110.273 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.423 ' HG3' ' N ' ' B' ' 1' ' ' ALA . 36.5 tt0 -44.18 155.59 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 72.11 110.262 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.49 176.14 19.29 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.485 1.115 . . . . 73.53 111.041 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -100.78 -47.53 1.62 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 111.008 -0.837 . . . . 63.21 111.008 -179.938 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.32 -147.86 1.0 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.045 -0.822 . . . . 62.41 111.045 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.6 m -124.3 156.34 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 0.779 . . . . 61.43 110.408 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.418 HD22 ' NE2' ' A' ' 14' ' ' GLN . 68.2 mt -88.68 89.32 7.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 71.23 109.303 -179.943 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.469 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 6.7 t -79.73 148.34 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 74.12 109.331 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 15.8 p -160.55 134.47 7.06 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.427 1.079 . . . . 75.22 108.337 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.471 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.6 p 48.07 68.85 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 71.15 108.276 -179.943 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.91 31.0 0.04 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.458 1.099 . . . . 75.03 110.92 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -138.37 -166.6 2.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 0.771 . . . . 70.12 110.305 179.963 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -128.88 104.74 7.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 73.45 109.357 179.954 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.456 ' CE ' HG22 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -41.07 156.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 71.34 110.997 -179.944 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -104.93 163.69 4.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 70.1 109.323 -179.942 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.607 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.04 142.58 44.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 74.5 109.281 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.474 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 11.0 mm-40 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 71.32 110.337 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.469 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.302 -0.629 . . . . 75.32 109.302 . . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.414 ' CB ' ' CG ' ' A' ' 5' ' ' ASP . 88.2 m-20 52.47 100.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.47 1.106 . . . . 75.11 109.294 -179.974 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.1 tt0 -58.9 128.8 39.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 72.34 110.256 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.87 -0.37 64.63 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.486 1.116 . . . . 75.04 110.99 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.414 ' CG ' ' CB ' ' A' ' 2' ' ' ASN . 1.0 OUTLIER -98.98 145.18 27.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 0.786 . . . . 64.41 109.332 179.978 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.426 HG13 ' N ' ' A' ' 7' ' ' TYR . 40.4 t -103.89 145.56 12.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.467 1.105 . . . . 74.31 109.333 179.968 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.0 m-85 -128.8 135.08 48.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 75.14 111.06 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.415 ' HB2' ' NE2' ' A' ' 36' ' ' GLN . 8.0 tttt -109.46 156.99 19.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 65.54 109.279 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.405 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 45.3 t -79.68 -25.44 41.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 73.24 108.261 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.472 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 6.1 mm-40 63.23 10.13 4.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 73.53 110.286 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.405 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 18.8 mt -129.86 -86.24 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 62.33 109.357 179.921 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 31.6 p -59.8 -30.99 69.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 74.11 108.328 179.914 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.4 36.98 4.44 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.142 . . . . 71.24 110.987 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.419 ' NE2' HD22 ' B' ' 26' ' ' LEU . 2.1 tt0 -92.57 135.07 34.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 0.77 . . . . 74.13 110.271 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 31.9 t -119.88 131.41 72.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 70.02 109.309 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.49 ' HA ' ' O ' ' B' ' 17' ' ' LYS . 17.0 m -139.57 163.32 25.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 72.15 109.33 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.519 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 7.6 tttp -117.28 153.32 33.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 74.22 109.314 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 76.2 t -99.23 86.97 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 75.31 109.278 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -42.85 82.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 63.45 109.25 -179.981 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -141.14 112.86 7.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 71.41 110.293 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -69.82 148.5 49.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 75.51 110.314 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.05 -171.65 12.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 74.34 111.022 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.44 40.8 2.91 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 110.968 -0.853 . . . . 54.03 110.968 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.28 173.3 26.61 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.946 -0.861 . . . . 63.21 110.946 -179.989 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -117.91 150.41 39.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 74.41 110.389 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.514 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 0.5 OUTLIER -83.14 125.31 31.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.463 1.102 . . . . 73.32 109.328 -179.973 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.487 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 7.5 t -119.96 146.91 24.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 75.31 109.299 -179.967 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.412 ' N ' HG12 ' A' ' 27' ' ' VAL . 15.9 t -157.18 130.73 8.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.572 1.17 . . . . 75.23 108.311 179.925 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.1 m 57.27 46.14 19.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 73.43 108.34 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.72 30.89 36.74 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 72.13 111.017 -179.947 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -131.42 154.64 48.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 0.799 . . . . 73.1 110.314 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.38 99.23 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 71.45 109.274 -179.919 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.486 ' CE ' HG22 ' A' ' 16' ' ' VAL . 2.8 mtm -39.6 126.3 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.55 111.059 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.472 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.3 t -81.34 162.95 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 75.45 109.236 -179.925 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.33 144.02 38.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 73.22 109.3 179.991 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.415 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.1 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 73.31 110.301 179.964 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.438 ' N ' ' OE1' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.334 -0.617 . . . . 73.02 109.334 . . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.42 ' O ' ' C ' ' B' ' 3' ' ' GLU . 83.1 m-20 41.36 90.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 74.43 109.285 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.42 ' C ' ' O ' ' B' ' 2' ' ' ASN . 33.7 tt0 -37.24 130.24 0.9 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 70.41 110.354 -179.988 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.49 18.01 31.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.477 1.111 . . . . 74.12 110.985 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 24.0 m-20 -95.93 147.96 23.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 0.741 . . . . 71.52 109.34 179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.0 t -116.17 137.7 49.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 73.1 109.331 179.965 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.601 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.1 m-85 -126.39 136.75 53.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 74.54 111.004 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.448 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 18.0 tttt -131.45 152.31 50.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 75.32 109.273 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 11.3 t -94.09 169.94 9.89 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.533 1.145 . . . . 74.5 108.25 -179.954 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -115.5 4.48 14.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 74.24 110.317 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.424 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.8 tp -127.34 -71.01 0.69 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 73.55 109.266 -179.97 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.424 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.2 p -65.01 -14.7 61.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 64.43 108.305 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.78 40.66 81.02 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.51 1.131 . . . . 63.31 111.006 179.968 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.514 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.7 tt0 -96.41 131.2 43.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 0.78 . . . . 71.43 110.271 -179.94 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 46.5 t -119.97 128.91 75.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 74.43 109.304 179.946 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.621 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 16.9 m -138.77 164.49 25.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.501 1.126 . . . . 71.22 109.307 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.49 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.5 ttmp? -112.72 159.15 19.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.34 109.305 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 54.8 t -106.99 84.57 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.474 1.108 . . . . 74.5 109.306 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.55 -40.29 92.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 73.24 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -141.05 121.89 14.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 74.43 110.328 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.438 ' OE1' ' N ' ' B' ' 1' ' ' ALA . 41.4 tt0 -66.16 156.77 33.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 64.22 110.332 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.26 -156.09 7.75 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.577 1.173 . . . . 72.33 111.008 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -128.17 44.06 1.27 Allowed Glycine 0 CA--C 1.529 0.938 0 N-CA-C 111.017 -0.833 . . . . 43.23 111.017 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.01 -158.7 8.06 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.993 -0.843 . . . . 71.2 110.993 -179.971 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -120.4 152.63 37.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 72.14 110.409 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.419 HD22 ' NE2' ' A' ' 14' ' ' GLN . 57.7 mt -93.53 85.55 4.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 73.33 109.397 179.868 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.3 t -79.95 155.24 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 74.32 109.306 -179.955 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.434 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.3 p -165.13 136.03 3.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 74.24 108.312 179.989 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.434 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 22.1 p 46.05 68.42 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.423 1.077 . . . . 53.41 108.277 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.04 34.3 0.07 OUTLIER Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.488 1.118 . . . . 70.31 111.023 -179.994 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.26 -162.6 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 74.34 110.242 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 63.6 m-20 -130.28 105.72 8.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 51.45 109.249 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.621 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -43.32 160.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 63.12 110.992 179.943 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -108.47 164.62 5.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 73.42 109.321 -179.967 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.601 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.01 145.98 38.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 73.31 109.294 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 8.3 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 72.15 110.338 179.971 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.442 ' C ' ' ND2' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.341 -0.614 . . . . 73.23 109.341 . . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.442 ' ND2' ' C ' ' A' ' 1' ' ' ALA . 3.6 p30 40.65 92.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 72.14 109.301 -179.981 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.44 ' C ' ' O ' ' A' ' 2' ' ' ASN . 30.7 tt0 -35.63 145.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 70.32 110.275 -179.968 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.87 -1.8 59.8 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.13 . . . . 45.24 110.988 179.963 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.412 ' CG ' ' OD1' ' A' ' 2' ' ' ASN . 1.1 m-20 -94.66 156.09 16.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 0.777 . . . . 75.04 109.36 179.956 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 18.9 t -118.23 142.53 32.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.178 . . . . 70.42 109.293 -179.993 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.584 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.5 m-85 -131.17 134.96 47.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 74.32 111.011 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.47 ' HG3' ' CG2' ' A' ' 15' ' ' VAL . 11.1 ttpt -110.06 165.69 11.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.432 1.082 . . . . 74.22 109.292 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.4 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 44.0 t -85.16 -27.0 26.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.2 108.311 179.973 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.482 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 8.7 mm-40 65.28 9.07 5.36 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.514 1.134 . . . . 74.14 110.252 -179.991 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 45.2 mt -129.43 -85.95 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 61.32 109.269 179.936 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.5 p -58.57 -31.1 67.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 64.31 108.322 -179.981 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.58 36.25 4.64 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.465 1.103 . . . . 62.3 111.014 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.47 ' OE1' ' CG1' ' A' ' 16' ' ' VAL . 0.6 OUTLIER -96.44 133.98 40.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 0.788 . . . . 73.1 110.294 -179.978 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.47 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 55.8 t -119.88 136.71 56.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.516 1.135 . . . . 71.45 109.355 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.478 ' CG2' ' CE ' ' A' ' 33' ' ' MET . 14.3 m -140.95 163.31 21.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 75.1 109.375 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.479 ' HG2' ' N ' ' A' ' 18' ' ' VAL . 4.6 ttmm -113.85 165.61 12.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 74.24 109.253 -179.989 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.479 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 79.2 t -109.79 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 75.45 109.307 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.402 ' O ' ' OE2' ' A' ' 3' ' ' GLU . 0.0 OUTLIER -66.73 -42.13 86.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 74.02 109.285 -179.969 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -141.55 118.84 11.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 64.13 110.316 -179.962 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -44.21 159.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 75.41 110.309 179.997 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.452 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -139.91 172.88 23.19 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.5 1.125 . . . . 40.25 111.005 179.958 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.84 -47.17 4.01 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.962 -0.855 . . . . 53.03 110.962 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.69 176.4 53.75 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.936 -0.866 . . . . 74.04 110.936 -179.955 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.418 HG23 ' N ' ' A' ' 26' ' ' LEU . 2.8 m -104.67 145.6 30.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 72.04 110.398 179.993 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.418 ' N ' HG23 ' A' ' 25' ' ' THR . 7.5 mt -78.23 123.34 26.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 73.34 109.259 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.423 HG11 ' N ' ' A' ' 28' ' ' CYS . 46.2 t -118.78 145.26 25.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 75.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.423 ' N ' HG11 ' A' ' 27' ' ' VAL . 14.0 t -149.85 129.79 13.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.563 1.164 . . . . 75.43 108.276 -179.944 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 67.9 m 59.8 43.26 15.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 72.53 108.343 -179.991 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.68 26.8 54.11 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.533 1.146 . . . . 72.11 110.953 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.472 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 29.7 tt0 -127.75 161.82 28.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 0.795 . . . . 71.21 110.279 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.472 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 24.1 t0 -89.55 103.02 15.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 74.12 109.334 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.478 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 29.4 mtp -42.01 130.33 3.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 72.33 110.983 -179.977 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.482 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -86.78 164.39 2.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 73.31 109.298 -179.985 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.584 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.68 142.18 41.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.02 109.317 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.437 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.3 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 61.13 110.302 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.331 -0.618 . . . . 64.14 109.331 . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.445 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 11.7 p30 -65.25 147.8 52.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.132 . . . . 62.41 109.358 179.958 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 64.1 tt0 -54.56 139.68 37.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 75.25 110.321 179.998 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.38 6.65 70.64 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.483 1.115 . . . . 74.4 110.998 179.996 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.445 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 7.2 m-20 -88.18 158.41 18.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 71.3 109.344 179.982 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -124.73 138.26 54.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 73.52 109.262 179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.6 m-85 -129.41 129.61 44.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 73.35 110.946 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.473 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 79.5 tttt -125.92 162.09 26.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 75.24 109.313 179.931 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 8.2 t -101.38 168.36 9.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 74.42 108.26 -179.941 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -117.68 11.71 13.75 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.475 1.11 . . . . 75.24 110.276 179.972 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 2.3 tp -133.81 -68.32 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 62.21 109.366 179.964 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 19.1 p -68.14 -15.9 63.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 53.24 108.301 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.64 45.46 93.24 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.452 1.095 . . . . 75.32 111.007 179.947 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.473 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.9 tt0 -99.9 142.58 31.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 0.796 . . . . 73.44 110.32 -179.97 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.408 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 33.8 t -120.89 136.18 58.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.52 109.323 179.974 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.453 ' CG2' ' SD ' ' B' ' 33' ' ' MET . 17.4 m -144.34 161.43 14.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 63.34 109.317 179.96 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.431 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -110.95 166.48 11.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 73.41 109.267 -179.988 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 75.8 t -113.74 87.37 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 73.41 109.271 -179.988 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.2 -38.89 78.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 74.12 109.29 179.943 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.408 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 3.2 tp10 -143.33 113.93 7.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 75.2 110.318 -179.992 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.408 ' N ' ' OE1' ' B' ' 20' ' ' GLU . 3.1 pt-20 -42.85 154.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 73.33 110.383 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.463 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -122.5 -160.11 10.81 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.458 1.099 . . . . 63.23 110.984 -179.956 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -123.58 -49.8 0.22 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.004 -0.838 . . . . 71.42 111.004 -179.993 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.77 -150.62 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.981 -0.848 . . . . 64.51 110.981 179.988 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -117.6 152.1 35.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 0.739 . . . . 73.1 110.373 -179.953 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 30.4 mt -87.92 90.08 8.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 73.33 109.269 179.991 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 4.3 t -83.47 157.3 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 75.22 109.291 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 11.6 p -174.74 130.25 0.33 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 73.31 108.285 179.98 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.486 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.8 p 47.97 63.33 2.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 72.14 108.293 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.53 36.37 0.42 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 74.05 111.044 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -146.81 139.93 25.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 0.802 . . . . 75.11 110.315 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -82.51 97.54 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 72.22 109.277 -179.968 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.453 ' SD ' ' CG2' ' B' ' 16' ' ' VAL . 7.4 ttm -39.46 127.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 73.14 111.026 179.953 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -81.12 157.98 4.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 75.32 109.332 179.951 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.89 146.78 29.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 72.52 109.219 -179.951 . . . . . . . . 3 3 . 1 . 029 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.437 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.1 mm-40 . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 74.44 110.32 179.956 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 31.4 tt0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.416 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.26 -0.38 71.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -96.99 149.41 21.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.545 HG12 ' HG3' ' A' ' 36' ' ' GLN . 9.7 t -118.3 138.17 49.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.549 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 7.3 m-85 -123.05 140.49 52.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.641 ' HG3' HG22 ' A' ' 15' ' ' VAL . 4.2 tttt -112.37 165.04 12.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.429 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 36.6 t -83.23 -28.91 28.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.544 ' HG3' HG21 ' A' ' 34' ' ' VAL . 1.3 mm-40 69.48 11.32 8.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.336 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.409 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 35.4 mt -133.57 -86.77 0.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.8 p -56.53 -38.78 72.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.58 33.19 3.17 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.566 1.166 . . . . 0.0 110.97 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.442 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 4.6 tt0 -90.58 131.98 35.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 0.802 . . . . 0.0 110.275 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.641 HG22 ' HG3' ' A' ' 8' ' ' LYS . 92.3 t -122.16 132.01 71.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.678 HG12 ' HA ' ' B' ' 18' ' ' VAL . 14.6 m -139.29 163.92 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.281 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.63 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.36 150.66 37.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.344 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.856 ' HA ' HG12 ' B' ' 16' ' ' VAL . 77.7 t -94.62 86.53 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.623 HD13 ' O ' ' A' ' 19' ' ' LEU . 2.0 tm? -65.19 -43.92 90.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -143.38 105.11 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.107 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.407 ' HA ' ' OE1' ' B' ' 14' ' ' GLN . 18.4 pt-20 -62.79 145.13 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.16 -169.44 11.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.28 45.28 2.43 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -139.92 166.99 25.53 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -115.05 139.09 50.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.388 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.689 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.9 mt -81.78 112.17 18.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.8 t -111.81 146.05 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t -155.38 130.61 9.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 108.315 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 60.9 m 54.79 52.76 11.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 108.323 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.99 31.67 5.81 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.506 1.129 . . . . 0.0 111.014 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.465 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 35.9 tt0 -133.09 157.1 46.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.465 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -90.79 102.45 15.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.158 . . . . 0.0 109.293 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.433 ' C ' ' O ' ' A' ' 32' ' ' ASP . 5.0 mtp -35.21 142.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.544 HG21 ' HG3' ' A' ' 10' ' ' GLU . 17.6 t -97.02 161.9 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 12.0 tmtt? -101.47 132.64 46.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.545 ' HG3' HG12 ' A' ' 6' ' ' VAL . 5.9 mm100 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 111.016 -0.833 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 27.3 m-20 -94.66 145.45 24.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.329 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.699 HG12 ' HG3' ' B' ' 36' ' ' GLN . 4.3 t -110.13 140.19 30.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.4 m-85 -126.31 135.68 51.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.987 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.82 ' HB2' HG22 ' B' ' 15' ' ' VAL . 12.9 tttt -132.1 151.37 51.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 35.9 t -99.42 166.88 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 108.307 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -108.62 -19.14 13.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.839 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.9 OUTLIER -91.2 -76.73 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 7.6 p -63.11 -36.51 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.95 24.82 54.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.689 ' NE2' HD21 ' A' ' 26' ' ' LEU . 8.8 tt0 -80.68 138.47 36.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 0.791 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.82 HG22 ' HB2' ' B' ' 8' ' ' LYS . 58.0 t -122.79 130.04 74.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.856 HG12 ' HA ' ' A' ' 18' ' ' VAL . 16.6 m -138.85 163.14 27.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 15.5 ttmt -108.77 159.82 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.678 ' HA ' HG12 ' A' ' 16' ' ' VAL . 57.1 t -105.72 85.9 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -41.95 91.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -142.17 113.85 7.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -60.55 151.81 27.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.278 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -145.34 162.65 28.2 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.534 1.146 . . . . 0.0 110.955 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.27 51.8 4.57 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.65 -176.31 18.55 Favored Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 6.1 m -116.88 147.61 42.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 0.764 . . . . 0.0 110.378 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 49.7 mt -96.48 85.25 3.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.428 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.2 t -77.84 155.69 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.466 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 22.3 p -167.53 137.3 2.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.287 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.839 ' SG ' HD12 ' B' ' 11' ' ' LEU . 24.9 p 47.5 65.73 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 108.32 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.66 33.85 0.15 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.652 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -140.89 -162.11 1.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 0.713 . . . . 0.0 110.325 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -131.68 105.29 7.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.464 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -39.53 156.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -103.19 162.62 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.06 142.45 41.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.699 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.0 mm100 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.309 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.256 -0.276 . . . . 51.51 110.256 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.73 25.42 38.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 75.14 110.988 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -100.39 148.78 24.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 0.753 . . . . 75.21 109.3 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -118.55 137.54 52.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.611 1.194 . . . . 74.14 109.368 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 14.5 m-85 -126.33 148.25 49.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 64.01 110.958 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.506 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 71.2 tttt -131.36 147.36 52.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 1.113 . . . . 55.43 109.306 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 11.7 t -78.8 168.71 19.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 61.11 108.323 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.468 ' CG ' HG21 ' A' ' 34' ' ' VAL . 8.4 mm-40 -115.32 18.79 15.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 55.21 110.245 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.7 HD23 ' HB3' ' A' ' 29' ' ' CYS . 9.8 tp -142.46 -71.09 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 75.53 109.264 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.413 ' SG ' ' HB3' ' A' ' 14' ' ' GLN . 19.9 p -71.32 -11.33 60.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 74.21 108.221 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.23 40.13 74.1 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.452 1.095 . . . . 51.31 110.962 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.506 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 3.5 tt0 -84.46 141.29 30.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 0.786 . . . . 75.34 110.286 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' ' HG3' ' A' ' 14' ' ' GLN . 46.0 t -112.96 133.73 57.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 62.33 109.291 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.624 HG21 ' HE3' ' A' ' 33' ' ' MET . 14.2 m -143.34 163.26 16.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.585 1.178 . . . . 52.11 109.271 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.437 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -116.68 167.92 10.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 62.32 109.29 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.471 ' HA ' HG12 ' B' ' 16' ' ' VAL . 34.8 t -120.29 89.1 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 74.11 109.34 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.62 -39.59 77.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 74.44 109.324 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.9 tp10 -141.64 113.14 7.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 71.34 110.322 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -53.22 154.04 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.134 . . . . 74.42 110.306 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.402 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -119.3 -162.15 11.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.475 1.109 . . . . 54.02 110.983 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.65 -41.98 3.74 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.056 -0.817 . . . . 53.23 111.056 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -96.59 -171.13 34.53 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 44.32 111.027 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.7 t -102.98 154.98 18.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 0.766 . . . . 74.33 110.406 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.7 mt -78.91 113.31 16.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.088 . . . . 63.1 109.317 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.595 HG13 ' O ' ' A' ' 31' ' ' GLU . 2.9 t -99.91 144.82 11.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 44.44 109.25 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.414 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 12.0 t -152.68 132.22 13.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 71.14 108.33 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.7 ' HB3' HD23 ' A' ' 11' ' ' LEU . 58.7 m 55.6 56.92 5.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 74.22 108.289 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 45.38 24.61 1.05 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 65.4 111.028 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.595 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.82 -172.51 2.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 72.12 110.306 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.5 p-10 -116.06 104.4 11.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 63.13 109.321 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.624 ' HE3' HG21 ' A' ' 16' ' ' VAL . 2.5 mtp -38.28 155.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.572 1.17 . . . . 75.44 110.987 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.468 HG21 ' CG ' ' A' ' 10' ' ' GLU . 3.8 t -107.36 163.85 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 73.33 109.271 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -120.19 136.27 54.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 74.1 109.378 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.465 ' O ' ' CE ' ' A' ' 35' ' ' LYS . 8.4 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.3 110.3 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.04 -0.824 . . . . 53.15 111.04 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -88.86 152.78 21.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 0.709 . . . . 63.32 109.276 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.547 HG12 ' HG3' ' B' ' 36' ' ' GLN . 7.3 t -122.87 139.2 50.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.427 1.079 . . . . 61.2 109.34 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.608 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.9 m-85 -125.96 134.7 51.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 74.44 111.015 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.536 ' HG3' HG22 ' B' ' 15' ' ' VAL . 56.3 tttt -129.66 151.32 50.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 75.32 109.329 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.415 ' CB ' ' HG ' ' B' ' 12' ' ' CYS . 7.2 t -92.15 172.45 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 72.15 108.287 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -120.33 4.89 10.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 54.41 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.514 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.5 tp -127.91 -65.93 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.14 109.268 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.415 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 15.4 p -72.0 -12.0 61.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 61.33 108.279 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.92 47.71 53.23 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.11 . . . . 24.4 110.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.49 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -100.1 134.78 42.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 0.736 . . . . 71.52 110.292 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.536 HG22 ' HG3' ' B' ' 8' ' ' LYS . 38.3 t -113.6 134.16 57.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 52.23 109.321 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.521 HG21 ' CE ' ' B' ' 33' ' ' MET . 15.9 m -142.81 163.74 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.535 1.147 . . . . 62.14 109.351 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.03 167.81 10.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.137 . . . . 64.43 109.257 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.541 ' HA ' HG12 ' A' ' 16' ' ' VAL . 38.9 t -123.13 91.07 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 63.54 109.35 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.46 -39.85 67.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 64.41 109.288 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 21' ' ' GLU . 0.3 OUTLIER -135.84 116.1 13.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 75.11 110.283 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 20' ' ' GLU . 40.9 mt-10 -39.58 160.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 61.54 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.422 ' HA3' ' NE2' ' A' ' 14' ' ' GLN . . . -143.81 138.34 8.01 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.495 1.122 . . . . 73.12 110.985 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.11 51.13 4.23 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.983 -0.847 . . . . 74.54 110.983 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.54 -159.95 9.86 Favored Glycine 0 CA--C 1.53 1.016 0 N-CA-C 111.028 -0.829 . . . . 64.43 111.028 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 8.2 m -119.39 142.06 48.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 63.04 110.447 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.41 HD21 ' NE2' ' A' ' 14' ' ' GLN . 81.2 mt -91.42 89.75 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 35.24 109.325 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.499 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.3 t -79.42 153.06 4.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 72.15 109.326 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.447 ' SG ' ' SD ' ' B' ' 33' ' ' MET . 14.7 p -163.69 134.06 4.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 64.11 108.352 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.514 ' SG ' HD23 ' B' ' 11' ' ' LEU . 17.1 p 47.86 66.7 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 72.03 108.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.91 30.39 0.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.552 1.157 . . . . 34.31 111.007 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -136.28 -163.99 1.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 0.754 . . . . 64.01 110.253 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -131.04 105.91 8.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.579 1.175 . . . . 73.45 109.329 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.521 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -44.05 151.62 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 72.43 111.004 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -101.06 164.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 73.14 109.267 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.608 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.81 142.58 42.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 74.24 109.248 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.547 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.8 mm100 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 74.34 110.325 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.476 ' HA ' HG12 ' A' ' 18' ' ' VAL . 38.1 tt0 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.321 -0.251 . . . . 74.4 110.321 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 92.11 -2.84 75.97 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 74.42 110.971 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -95.55 150.12 20.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 0.775 . . . . 75.31 109.296 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.4 t -112.93 141.31 28.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 73.33 109.336 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.618 ' CE1' ' HB3' ' A' ' 35' ' ' LYS . 8.1 m-85 -129.53 135.29 48.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 70.35 111.074 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.625 ' HG3' HG22 ' A' ' 15' ' ' VAL . 46.2 tttt -121.61 149.24 43.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 71.11 109.351 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.7 t -88.7 128.63 35.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.574 1.171 . . . . 60.14 108.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 69.1 mm-40 -87.55 34.64 0.71 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 74.35 110.297 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.662 HD12 ' HB2' ' A' ' 29' ' ' CYS . 36.9 mt -137.94 -78.78 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 73.51 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -69.43 -48.05 62.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 72.43 108.242 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.5 39.77 1.72 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.491 1.119 . . . . 65.24 111.002 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.456 HE22 HD21 ' B' ' 26' ' ' LEU . 1.1 tt0 -96.79 131.73 43.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 0.798 . . . . 32.31 110.31 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.625 HG22 ' HG3' ' A' ' 8' ' ' LYS . 17.3 t -111.9 133.84 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 72.12 109.366 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.63 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.5 m -141.73 162.71 20.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 75.35 109.375 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.545 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -112.71 163.1 14.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.603 1.189 . . . . 34.35 109.334 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.665 ' HA ' HG12 ' B' ' 16' ' ' VAL . 79.0 t -105.03 89.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 75.25 109.278 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -40.88 64.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 40.53 109.32 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 24.0 tp10 -139.96 107.22 5.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 74.32 110.291 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 -57.83 146.92 30.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 74.45 110.283 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -121.31 -160.03 10.9 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.513 1.133 . . . . 61.55 110.981 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.42 -39.3 4.79 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.035 -0.826 . . . . 71.45 111.035 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -87.4 -171.37 47.2 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.029 -0.828 . . . . 72.0 111.029 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -116.14 153.45 31.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 0.793 . . . . 44.32 110.432 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.545 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 4.0 mt -68.52 118.02 11.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 74.02 109.299 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.465 ' HB ' HG12 ' B' ' 27' ' ' VAL . 25.0 t -110.8 148.65 14.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 61.25 109.376 179.924 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.2 t -164.0 126.88 2.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 72.52 108.277 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.662 ' HB2' HD12 ' A' ' 11' ' ' LEU . 42.1 m 58.43 50.33 9.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 61.22 108.324 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.5 23.81 4.92 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.536 1.147 . . . . 62.2 110.945 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.45 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 33.1 tt0 -124.69 157.17 36.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 0.753 . . . . 73.1 110.304 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.45 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.5 m-20 -91.33 99.7 12.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 70.11 109.261 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.516 ' HE1' HD22 ' B' ' 26' ' ' LEU . 1.4 mtm -37.27 133.89 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 72.32 110.978 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.494 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.3 t -90.77 164.64 2.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 62.4 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.618 ' HB3' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.81 139.54 48.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 74.31 109.277 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 71.54 110.315 179.974 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 111.033 -0.827 . . . . 62.4 111.033 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 17.9 m-20 -92.33 147.48 22.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.459 0.74 . . . . 73.21 109.358 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.484 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -121.11 136.57 57.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 63.12 109.369 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -119.89 141.79 49.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 71.05 111.062 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.688 ' HG3' HG22 ' B' ' 15' ' ' VAL . 26.4 tttt -134.89 151.41 50.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 73.42 109.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.4 ' HB2' ' HG3' ' B' ' 33' ' ' MET . 21.4 t -95.84 168.08 10.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.434 1.084 . . . . 50.22 108.263 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.493 ' CG ' HG21 ' B' ' 34' ' ' VAL . 1.0 OUTLIER -110.48 -4.5 15.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 63.11 110.324 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 1.052 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.2 -77.87 0.58 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 70.51 109.296 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 27.4 p -62.2 -18.78 62.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 63.32 108.3 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.95 32.03 80.61 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 63.34 111.034 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.545 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.0 tt0 -83.98 135.03 34.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 71.42 110.322 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.688 HG22 ' HG3' ' B' ' 8' ' ' LYS . 20.2 t -121.46 134.66 64.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 62.23 109.322 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.943 HG22 ' CE ' ' B' ' 33' ' ' MET . 12.9 m -140.97 163.57 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 64.02 109.313 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.616 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -110.27 160.48 16.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.417 1.073 . . . . 73.31 109.269 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.63 ' HA ' HG12 ' A' ' 16' ' ' VAL . 73.4 t -105.7 87.63 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 61.44 109.273 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.13 -42.76 75.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 71.21 109.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.446 ' HB3' HG23 ' A' ' 15' ' ' VAL . 6.6 tp10 -133.64 115.41 14.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 71.4 110.272 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.7 mt-10 -49.55 157.19 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 70.41 110.289 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.93 167.0 29.95 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.496 1.122 . . . . 62.21 111.036 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.98 52.77 0.66 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.829 . . . . 33.34 111.029 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -138.93 -147.41 5.12 Favored Glycine 0 CA--C 1.531 1.049 0 N-CA-C 111.014 -0.834 . . . . 73.22 111.014 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.411 HG23 ' OD2' ' B' ' 32' ' ' ASP . 7.3 m -133.69 142.55 48.07 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.552 0.795 . . . . 65.03 110.388 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.516 HD22 ' HE1' ' A' ' 33' ' ' MET . 42.3 mt -100.11 88.28 3.69 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.477 1.11 . . . . 64.33 109.355 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.465 HG12 ' HB ' ' A' ' 27' ' ' VAL . 2.5 t -80.21 160.42 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 64.21 109.34 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.577 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 17.6 p -174.01 138.0 0.59 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 74.2 108.263 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 1.052 ' SG ' HD12 ' B' ' 11' ' ' LEU . 27.0 p 46.41 64.62 1.44 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 50.24 108.265 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.47 33.28 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.518 1.136 . . . . 73.12 111.026 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.455 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -141.08 -163.73 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.754 . . . . 60.43 110.345 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.411 ' OD2' HG23 ' B' ' 25' ' ' THR . 0.2 OUTLIER -130.25 107.18 9.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.42 1.075 . . . . 61.3 109.299 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.943 ' CE ' HG22 ' B' ' 16' ' ' VAL . 1.4 ttp -44.44 155.77 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 64.0 110.983 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.493 HG21 ' CG ' ' B' ' 10' ' ' GLU . 3.3 t -104.54 161.4 4.74 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.577 1.173 . . . . 64.2 109.289 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.57 147.31 34.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 72.44 109.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.484 ' HG3' HG12 ' B' ' 6' ' ' VAL . 2.3 mm100 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 73.55 110.325 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 54.9 tt0 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 110.33 -0.248 . . . . 74.02 110.33 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.431 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 109.6 22.87 6.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.531 1.145 . . . . 54.33 110.998 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.01 149.05 26.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.756 . . . . 73.32 109.275 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -115.39 136.59 51.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.02 109.274 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.593 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 22.7 m-85 -125.5 140.42 52.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 65.42 111.003 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.456 ' HB2' HG22 ' A' ' 15' ' ' VAL . 77.5 tttt -124.45 159.25 30.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 75.32 109.316 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.2 t -101.45 127.68 48.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 63.23 108.327 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 73.7 mm-40 -87.4 35.88 0.73 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 74.21 110.234 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.417 HD12 ' HB2' ' A' ' 29' ' ' CYS . 61.8 mt -138.83 -77.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 74.41 109.273 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -70.53 -47.32 60.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 74.51 108.275 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.02 39.85 1.92 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.397 1.061 . . . . 73.14 110.99 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.485 ' NE2' HD21 ' B' ' 26' ' ' LEU . 7.3 tt0 -98.43 138.85 35.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 0.724 . . . . 75.13 110.247 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.456 HG22 ' HB2' ' A' ' 8' ' ' LYS . 60.4 t -118.77 135.5 58.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 72.14 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.64 HG12 ' HA ' ' B' ' 18' ' ' VAL . 11.6 m -140.93 163.95 21.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 72.44 109.338 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -113.3 163.3 15.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 72.33 109.323 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.624 ' HA ' HG12 ' B' ' 16' ' ' VAL . 76.9 t -106.43 86.31 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 41.12 109.292 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.84 -42.45 85.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.427 1.079 . . . . 74.31 109.326 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.5 mt-10 -143.42 117.77 9.64 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.45 110.294 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.425 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 30.0 tt0 -66.53 146.31 54.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 64.32 110.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.425 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -136.51 170.34 23.39 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.469 1.106 . . . . 25.45 111.028 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.29 47.84 3.91 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.046 -0.822 . . . . 73.03 111.046 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.96 163.78 30.6 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.042 -0.823 . . . . 51.41 111.042 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -106.23 141.88 36.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 65.01 110.399 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.457 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.4 mt -79.28 110.32 14.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 74.32 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.03 144.5 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 62.03 109.308 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.8 t -156.65 127.74 6.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 63.5 108.237 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.417 ' HB2' HD12 ' A' ' 11' ' ' LEU . 61.5 m 58.92 46.69 13.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 65.31 108.264 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.1 26.77 20.86 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.57 1.169 . . . . 55.05 110.972 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.479 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 32.0 tt0 -129.33 161.28 30.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 0.772 . . . . 54.52 110.345 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.479 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.4 OUTLIER -92.23 100.45 13.05 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 63.13 109.338 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.508 ' HE1' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -37.41 132.63 0.79 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 75.3 111.005 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.64 159.53 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.563 1.165 . . . . 74.21 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -112.25 127.35 55.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 75.14 109.29 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.444 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 14.7 mm100 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 71.34 110.34 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.939 -0.865 . . . . 74.22 110.939 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 42.7 m-20 -90.72 148.26 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 0.791 . . . . 44.5 109.29 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.616 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -118.71 140.23 43.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 73.54 109.246 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.594 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.0 m-85 -131.49 128.29 39.09 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.538 1.149 . . . . 72.21 110.979 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.707 ' HB2' HG22 ' B' ' 15' ' ' VAL . 12.1 tttt -126.95 161.43 28.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 41.33 109.301 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 26.4 t -102.39 167.81 9.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 54.44 108.322 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.494 ' CD ' HG21 ' B' ' 34' ' ' VAL . 1.3 mt-10 -107.58 -15.73 14.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 75.42 110.297 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 6.7 mt -99.48 -76.7 0.54 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.48 1.113 . . . . 74.42 109.376 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 p -61.58 -29.21 69.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 1.09 . . . . 74.52 108.32 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.15 23.23 78.03 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 42.43 111.07 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.498 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.7 tt0 -75.45 136.15 40.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 0.779 . . . . 74.54 110.265 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.707 HG22 ' HB2' ' B' ' 8' ' ' LYS . 43.1 t -118.35 134.46 61.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 64.2 109.294 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.624 HG12 ' HA ' ' A' ' 18' ' ' VAL . 11.4 m -141.18 163.39 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 72.15 109.288 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.55 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.22 160.16 17.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 72.2 109.297 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.64 ' HA ' HG12 ' A' ' 16' ' ' VAL . 15.5 t -104.97 86.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 74.42 109.335 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.2 -41.6 89.96 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 74.35 109.279 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.18 104.48 4.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 71.14 110.322 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.6 pt-20 -56.12 153.3 9.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 72.24 110.275 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.36 -163.75 9.81 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 60.45 110.973 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.28 54.83 0.62 Allowed Glycine 0 CA--C 1.529 0.924 0 N-CA-C 110.953 -0.859 . . . . 64.42 110.953 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -142.1 -159.97 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.061 -0.815 . . . . 61.31 111.061 179.907 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.566 HG21 ' OD2' ' B' ' 32' ' ' ASP . 2.2 m -131.49 150.37 52.18 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 0.783 . . . . 62.31 110.432 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.485 HD21 ' NE2' ' A' ' 14' ' ' GLN . 16.7 mt -103.17 85.7 2.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 71.23 109.331 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 24.6 t -80.62 153.76 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 74.42 109.286 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.469 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 17.9 p -172.32 129.89 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 64.1 108.325 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.469 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.8 p 47.9 66.71 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 73.33 108.368 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.418 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 32.05 0.04 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.518 1.136 . . . . 71.53 111.012 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' B' ' 29' ' ' CYS . 12.0 tt0 -145.27 136.19 24.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 0.783 . . . . 65.32 110.308 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.566 ' OD2' HG21 ' B' ' 25' ' ' THR . 1.4 m-20 -79.31 99.12 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 75.13 109.252 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.502 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.6 ttm -31.47 130.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 62.3 111.048 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.494 HG21 ' CD ' ' B' ' 10' ' ' GLU . 3.6 t -82.45 161.32 3.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.401 1.063 . . . . 61.53 109.241 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.594 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.97 148.76 29.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 73.33 109.292 179.943 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.616 ' HG3' HG12 ' B' ' 6' ' ' VAL . 8.4 mm-40 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 73.12 110.346 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.238 -0.282 . . . . 73.13 110.238 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.543 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 88.42 13.24 63.75 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.476 1.11 . . . . 41.21 111.005 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -104.66 149.19 25.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 73.03 109.235 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.473 HG13 ' O ' ' A' ' 16' ' ' VAL . 40.6 t -109.59 144.21 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 63.42 109.278 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.595 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.2 m-85 -124.98 144.91 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 73.12 111.036 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.482 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 11.2 ttpt -126.62 134.83 50.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 63.41 109.351 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.486 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 49.8 t -57.08 -31.5 65.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 73.32 108.27 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.522 ' HG3' HG21 ' A' ' 34' ' ' VAL . 5.7 mm-40 70.09 2.83 4.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 71.14 110.274 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.479 HD23 ' HB2' ' A' ' 29' ' ' CYS . 12.2 tp -123.19 -83.86 0.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 54.22 109.338 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.471 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 29.1 p -57.64 -32.11 66.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 75.41 108.333 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.76 36.23 4.6 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.532 1.145 . . . . 64.12 110.989 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.512 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.6 tt0 -95.3 133.86 38.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 0.739 . . . . 75.44 110.321 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.482 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 65.9 t -118.84 134.07 63.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 74.14 109.316 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.599 HG22 ' HE1' ' A' ' 33' ' ' MET . 15.5 m -139.73 164.43 23.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 51.33 109.283 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.543 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.0 OUTLIER -115.1 162.25 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 74.24 109.293 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.496 ' HA ' HG12 ' B' ' 16' ' ' VAL . 71.1 t -103.16 88.35 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 63.51 109.314 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.04 -43.69 74.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 62.45 109.334 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -147.69 136.42 21.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 74.12 110.251 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 46.4 mt-10 -77.77 156.97 30.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 72.21 110.368 179.906 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -150.97 -175.08 22.53 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.581 1.176 . . . . 55.34 111.004 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.88 45.92 1.94 Allowed Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.985 -0.846 . . . . 63.42 110.985 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -149.56 167.75 29.76 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.984 -0.846 . . . . 43.51 110.984 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.627 HG21 ' OD2' ' A' ' 32' ' ' ASP . 3.4 m -113.84 144.0 43.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 42.34 110.461 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.753 HD21 ' OE1' ' B' ' 14' ' ' GLN . 56.3 mt -73.78 113.85 11.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 74.42 109.302 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.9 t -112.37 140.6 31.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.422 1.076 . . . . 73.14 109.316 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.425 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 13.4 t -152.58 126.78 9.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 53.15 108.279 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.479 ' HB2' HD23 ' A' ' 11' ' ' LEU . 36.3 m 58.44 55.13 5.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 72.42 108.331 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.51 22.14 1.57 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.483 1.114 . . . . 32.32 111.033 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 30.8 tt0 -122.15 164.25 18.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 62.03 110.366 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.627 ' OD2' HG21 ' A' ' 25' ' ' THR . 0.1 OUTLIER -98.21 99.0 10.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 73.23 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.599 ' HE1' HG22 ' A' ' 16' ' ' VAL . 16.9 mtp -33.47 143.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 70.11 111.05 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.522 HG21 ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -96.16 161.08 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.443 1.089 . . . . 75.43 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.79 135.18 50.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.15 . . . . 75.32 109.323 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 5.3 mm100 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 61.54 110.341 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 110.967 -0.853 . . . . 73.24 110.967 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -89.68 158.13 17.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 0.754 . . . . 72.13 109.289 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.557 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -125.15 137.72 56.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 72.53 109.256 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.5 m-85 -129.57 126.19 37.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 74.44 111.028 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.802 ' HB2' HG22 ' B' ' 15' ' ' VAL . 31.2 tttt -124.04 163.68 20.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 71.32 109.333 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.485 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 29.0 t -105.93 167.5 9.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 64.23 108.26 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -108.82 -16.13 14.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 72.34 110.251 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.406 ' HB2' ' SG ' ' B' ' 29' ' ' CYS . 8.6 mt -97.63 -76.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 61.41 109.296 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -62.75 -27.89 69.59 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 53.23 108.306 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 72.02 27.2 70.82 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.475 1.109 . . . . 25.42 110.991 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.753 ' OE1' HD21 ' A' ' 26' ' ' LEU . 1.7 tt0 -82.13 135.68 35.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 0.727 . . . . 75.52 110.323 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.802 HG22 ' HB2' ' B' ' 8' ' ' LYS . 28.0 t -118.13 138.14 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 65.03 109.358 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.559 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 17.0 m -144.83 162.76 13.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 73.14 109.281 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.554 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.6 ttmt -108.64 159.31 16.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 63.41 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.539 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.9 t -108.03 85.29 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 62.21 109.303 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.03 -40.72 78.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 54.2 109.314 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -140.5 113.32 8.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 71.34 110.23 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -46.49 153.09 0.39 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 74.21 110.287 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.474 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -114.71 -148.26 9.56 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.542 1.151 . . . . 70.33 111.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -126.88 -52.46 0.15 Allowed Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.928 -0.869 . . . . 71.33 110.928 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.49 -136.73 1.12 Allowed Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.036 -0.826 . . . . 34.24 111.036 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.5 m -132.43 153.51 50.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 0.779 . . . . 41.13 110.396 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.512 HD21 ' NE2' ' A' ' 14' ' ' GLN . 13.1 mt -87.28 92.67 9.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 64.15 109.297 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.425 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 10.1 t -80.27 159.43 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 61.24 109.265 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.49 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.9 p -177.21 128.59 0.16 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 74.24 108.3 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.49 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.5 p 49.44 65.33 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 51.31 108.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.76 29.51 0.05 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.508 1.13 . . . . 72.51 110.953 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' B' ' 29' ' ' CYS . 16.6 tt0 -142.5 140.23 31.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 0.75 . . . . 70.0 110.376 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.469 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.2 p30 -81.46 100.12 9.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 60.22 109.298 -179.913 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.559 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.2 OUTLIER -31.72 129.47 0.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 45.44 110.975 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.9 t -82.43 162.15 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 74.13 109.306 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.34 150.87 28.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 74.4 109.216 -179.933 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.557 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.4 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 64.41 110.382 179.889 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.3 -0.259 . . . . 70.32 110.3 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.34 14.1 36.65 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.419 1.075 . . . . 74.33 110.996 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -104.01 148.99 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 0.775 . . . . 75.42 109.322 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.67 136.8 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 62.35 109.293 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 8.7 m-85 -125.1 135.45 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 73.33 111.034 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.676 ' HG3' HG22 ' A' ' 15' ' ' VAL . 36.4 tttt -107.98 163.22 13.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 71.44 109.341 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 40.8 t -83.04 -24.7 32.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 75.12 108.286 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.477 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 5.4 mm-40 64.81 8.64 4.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 71.14 110.261 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.8 HD11 ' OE1' ' A' ' 31' ' ' GLU . 60.2 mt -129.84 -87.02 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 70.05 109.229 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -59.08 -29.33 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 73.12 108.304 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.92 35.17 5.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.125 . . . . 75.41 110.941 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.47 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.3 tt0 -90.8 131.75 36.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 0.766 . . . . 64.53 110.241 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.676 HG22 ' HG3' ' A' ' 8' ' ' LYS . 39.4 t -118.28 132.28 68.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 70.21 109.296 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.681 HG12 ' HA ' ' B' ' 18' ' ' VAL . 13.6 m -140.08 164.07 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 62.12 109.375 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.651 ' HZ1' ' HB2' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -116.47 152.69 33.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 63.41 109.325 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.739 ' HA ' HG12 ' B' ' 16' ' ' VAL . 10.0 t -101.18 85.32 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 60.52 109.31 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.651 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 3.1 tm? -64.82 -43.04 94.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 74.34 109.33 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.625 ' OE1' HD12 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -143.61 108.08 4.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.138 . . . . 61.12 110.287 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -52.92 154.3 2.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 74.11 110.287 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.26 -142.67 6.31 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.562 1.164 . . . . 70.14 110.996 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.57 -42.36 0.96 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.992 -0.843 . . . . 74.32 110.992 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -83.76 -170.53 46.62 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 111.018 -0.833 . . . . 62.43 111.018 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.02 145.24 43.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 72.51 110.396 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 10.9 mt -70.35 125.13 25.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 75.34 109.318 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.409 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 10.1 t -119.2 149.25 21.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 72.15 109.28 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.1 t -157.06 130.04 7.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 72.43 108.297 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.2 m 58.33 43.09 20.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 51.41 108.263 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 55.82 29.16 54.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.538 1.149 . . . . 71.12 111.042 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.8 ' OE1' HD11 ' A' ' 11' ' ' LEU . 16.0 tt0 -130.43 153.25 48.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 0.791 . . . . 71.12 110.321 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -82.95 101.36 11.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 71.13 109.3 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.479 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 19.8 mtp -40.93 130.01 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 73.43 111.022 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.477 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 10.6 t -88.01 164.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 72.24 109.314 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 139.72 47.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 64.44 109.236 -179.925 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.416 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 5.2 mm100 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 70.44 110.277 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 N-CA-C 111.039 -0.825 . . . . 74.31 111.039 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.426 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.6 OUTLIER -103.79 155.6 18.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 74.2 109.313 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 38.0 t -117.78 143.13 29.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 71.01 109.311 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.735 ' CD2' HD12 ' B' ' 26' ' ' LEU . 4.8 m-85 -125.78 132.55 52.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.09 . . . . 71.32 110.976 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.539 ' HG3' HG22 ' B' ' 15' ' ' VAL . 10.9 tttt -127.4 147.63 50.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 71.41 109.36 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.443 ' CB ' ' HG ' ' B' ' 12' ' ' CYS . 8.6 t -90.72 171.0 9.66 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.437 1.086 . . . . 74.42 108.305 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -120.32 8.75 10.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.147 . . . . 75.42 110.348 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.591 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.1 tp -130.97 -66.27 0.75 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 73.31 109.301 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.443 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 17.5 p -70.71 -15.24 62.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.34 108.291 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 56.09 47.97 77.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.536 1.148 . . . . 40.04 111.009 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.476 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.2 tt0 -102.6 133.77 47.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 0.781 . . . . 74.01 110.335 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.539 HG22 ' HG3' ' B' ' 8' ' ' LYS . 58.8 t -118.0 127.65 75.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 63.31 109.302 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.779 HG22 ' SD ' ' B' ' 33' ' ' MET . 22.7 m -139.29 163.41 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 41.45 109.335 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.519 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -113.55 161.75 17.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 74.43 109.245 -179.907 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.681 ' HA ' HG12 ' A' ' 16' ' ' VAL . 78.8 t -112.18 87.05 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.102 . . . . 55.13 109.267 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.426 ' N ' ' HD2' ' B' ' 17' ' ' LYS . 0.4 OUTLIER -68.11 -40.01 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.601 1.188 . . . . 71.43 109.272 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 16.1 tp10 -136.1 114.7 11.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 72.0 110.323 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 -40.11 154.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 75.4 110.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.47 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.8 170.66 19.27 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.485 1.115 . . . . 54.32 110.958 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.95 -55.91 2.43 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.04 -0.824 . . . . 71.33 111.04 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.53 -153.28 4.9 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.016 -0.834 . . . . 54.33 111.016 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -115.96 156.29 26.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.524 0.779 . . . . 70.05 110.41 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.735 HD12 ' CD2' ' B' ' 7' ' ' TYR . 6.8 mt -79.66 89.02 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.068 . . . . 74.01 109.313 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.607 HG13 ' O ' ' B' ' 31' ' ' GLU . 8.9 t -79.02 148.99 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 75.23 109.291 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.451 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.8 p -161.44 135.86 7.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.146 . . . . 53.14 108.309 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.591 ' SG ' HD23 ' B' ' 11' ' ' LEU . 20.5 p 47.31 69.26 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 74.21 108.258 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 35.57 33.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 22.41 110.979 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.607 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.1 OUTLIER -138.22 -164.85 1.7 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.777 . . . . 75.41 110.308 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -132.36 100.4 4.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 70.11 109.283 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.779 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.7 ttm -39.23 158.22 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 62.11 111.049 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -103.8 162.78 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 64.23 109.269 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.577 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.17 143.24 38.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.604 1.19 . . . . 71.33 109.298 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 3.1 mm100 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 65.22 110.364 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.419 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 43.2 tt0 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.345 -0.243 . . . . 73.2 110.345 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.41 -1.33 69.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 71.21 111.024 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -96.36 154.4 17.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 0.743 . . . . 55.55 109.291 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 24.5 t -115.78 142.48 28.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 53.21 109.376 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.593 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.6 m-85 -123.53 140.77 52.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 70.53 111.036 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.703 ' HG3' HG22 ' A' ' 15' ' ' VAL . 6.5 tttt -120.45 127.92 52.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 75.42 109.321 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.501 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 48.6 t -52.36 -38.85 59.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.618 1.199 . . . . 54.42 108.372 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.52 ' HG3' HG21 ' A' ' 34' ' ' VAL . 16.6 mm-40 71.68 3.57 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 74.43 110.327 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.786 HD22 ' OE1' ' A' ' 31' ' ' GLU . 10.6 tp -118.6 -78.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 73.32 109.255 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.466 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 28.1 p -67.02 -31.41 71.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 71.53 108.307 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.53 34.97 4.25 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 73.22 111.031 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.477 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.9 tt0 -97.23 138.35 34.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 0.806 . . . . 75.43 110.274 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.703 HG22 ' HG3' ' A' ' 8' ' ' LYS . 89.7 t -123.84 133.83 68.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 71.4 109.324 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.523 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.3 m -140.64 163.51 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 73.43 109.281 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 1.117 ' HZ1' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -115.46 155.22 27.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.177 . . . . 72.12 109.336 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.592 ' HA ' HG12 ' B' ' 16' ' ' VAL . 83.0 t -102.04 88.37 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 71.12 109.321 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.117 HD12 ' HZ1' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -71.79 -42.76 66.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 75.32 109.241 -179.924 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.442 ' HB3' HG23 ' B' ' 15' ' ' VAL . 3.7 tp10 -137.73 121.34 17.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 74.04 110.306 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 17.1 tt0 -48.92 148.21 2.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 74.4 110.358 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.466 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -114.43 -163.97 14.75 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.534 1.146 . . . . 42.44 111.033 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.98 -55.77 0.64 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.988 -0.845 . . . . 73.05 110.988 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.5 -164.8 35.51 Favored Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.972 -0.851 . . . . 54.44 110.972 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.531 HG21 ' OD2' ' A' ' 32' ' ' ASP . 1.7 m -99.61 148.46 24.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 72.44 110.433 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.468 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 27.7 mt -74.66 107.34 6.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 74.45 109.297 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' A' ' 31' ' ' GLU . 55.3 t -103.77 144.08 14.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 71.04 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.488 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 35.1 t -146.7 136.92 23.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 75.54 108.369 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.724 ' SG ' HD23 ' A' ' 11' ' ' LEU . 23.7 p 35.36 69.45 0.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.43 108.293 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.24 52.17 2.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 65.45 111.089 -179.894 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.786 ' OE1' HD22 ' A' ' 11' ' ' LEU . 29.7 tt0 -153.35 165.0 37.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.444 0.731 . . . . 53.04 110.313 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.531 ' OD2' HG21 ' A' ' 25' ' ' THR . 0.4 OUTLIER -103.07 98.08 8.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.099 . . . . 74.52 109.336 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 6.6 mtm -38.46 158.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.17 . . . . 34.23 110.992 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.52 HG21 ' HG3' ' A' ' 10' ' ' GLU . 9.2 t -112.08 164.67 7.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 73.13 109.272 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.86 139.03 48.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 74.01 109.347 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.469 1.105 . . . . 71.13 110.273 -179.94 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.002 -0.839 . . . . 50.11 111.002 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -90.75 155.19 18.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 0.777 . . . . 74.44 109.21 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.474 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.0 t -121.3 141.48 41.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 73.02 109.303 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.8 m-85 -127.61 136.39 51.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 75.2 110.96 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.762 ' HG3' HG22 ' B' ' 15' ' ' VAL . 6.5 tttt -132.55 145.59 51.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 65.02 109.225 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.42 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 12.2 t -87.22 169.38 12.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 73.14 108.321 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -118.0 9.63 12.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 73.31 110.29 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.741 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.9 tp -130.69 -68.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.389 1.056 . . . . 43.02 109.256 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.425 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.0 p -69.26 -17.55 63.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 74.2 108.221 -179.88 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 58.96 45.13 95.6 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.444 1.09 . . . . 71.12 111.017 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.483 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.2 tt0 -99.19 136.73 38.72 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.513 0.772 . . . . 74.44 110.336 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.762 HG22 ' HG3' ' B' ' 8' ' ' LYS . 15.5 t -117.32 132.19 67.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 61.21 109.325 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.592 HG12 ' HA ' ' A' ' 18' ' ' VAL . 19.3 m -143.1 163.03 16.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 72.23 109.307 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.474 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -110.81 162.7 14.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 74.4 109.265 -179.922 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.523 ' HA ' HG12 ' A' ' 16' ' ' VAL . 53.2 t -112.98 86.7 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 73.51 109.292 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -38.57 75.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.606 1.191 . . . . 53.51 109.284 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.0 mt-10 -143.15 117.63 9.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 74.13 110.304 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.418 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 40.7 tt0 -47.42 157.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 74.45 110.288 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.477 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -124.0 172.57 16.55 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.452 1.095 . . . . 72.51 111.017 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.89 23.96 28.0 Favored Glycine 0 CA--C 1.529 0.932 0 N-CA-C 111.0 -0.84 . . . . 62.01 111.0 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.91 -150.85 5.34 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.957 -0.857 . . . . 64.43 110.957 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.412 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 31.6 m -119.07 149.15 42.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.428 0.723 . . . . 71.25 110.423 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.44 HD21 ' NE2' ' A' ' 14' ' ' GLN . 54.2 mt -87.07 87.8 7.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 72.15 109.305 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.507 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.9 t -83.72 153.72 3.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 72.44 109.255 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.447 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 20.1 p -165.85 137.1 3.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 50.54 108.309 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.741 ' SG ' HD23 ' B' ' 11' ' ' LEU . 20.1 p 47.16 67.3 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 74.41 108.327 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.01 34.34 0.07 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.471 1.107 . . . . 52.14 111.047 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.507 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.2 -166.39 2.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 0.783 . . . . 74.23 110.256 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.412 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 13.9 t0 -130.14 106.81 8.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 74.42 109.319 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.505 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -48.69 159.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 74.32 111.041 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.5 t -108.94 162.96 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.448 1.093 . . . . 65.34 109.32 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.87 141.06 41.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 72.23 109.296 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.474 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.9 mm100 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 65.41 110.243 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.292 -0.262 . . . . 63.44 110.292 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.59 16.37 46.17 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.547 1.154 . . . . 62.53 110.998 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -98.7 146.02 26.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 0.774 . . . . 60.4 109.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.439 HG22 ' HG3' ' A' ' 17' ' ' LYS . 13.3 t -110.92 143.45 20.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 74.21 109.255 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 10.9 m-85 -126.64 139.88 52.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 72.34 110.983 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.493 ' HB2' HG22 ' A' ' 15' ' ' VAL . 67.5 tttt -127.2 148.07 50.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 74.03 109.339 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -86.23 160.88 19.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 70.35 108.271 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.963 ' O ' HD23 ' A' ' 11' ' ' LEU . 9.9 mm-40 -115.64 24.79 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 74.24 110.275 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.963 HD23 ' O ' ' A' ' 10' ' ' GLU . 15.8 mt -132.96 -77.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 73.15 109.319 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.6 p -69.61 -45.28 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 43.33 108.277 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.02 32.33 4.1 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.539 1.149 . . . . 71.34 111.01 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.569 ' OE1' HG13 ' A' ' 16' ' ' VAL . 1.2 tt0 -84.84 138.7 32.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 0.769 . . . . 70.53 110.316 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.663 HG21 ' OE2' ' B' ' 20' ' ' GLU . 89.0 t -122.39 137.04 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 64.21 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.569 HG13 ' OE1' ' A' ' 14' ' ' GLN . 14.3 m -143.43 162.46 16.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 62.21 109.305 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.6 OUTLIER -108.64 163.55 13.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 74.13 109.313 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.572 ' HA ' HG12 ' B' ' 16' ' ' VAL . 42.4 t -112.81 87.37 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 44.12 109.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -71.03 -41.25 71.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 62.34 109.361 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -144.84 112.87 6.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 73.23 110.256 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -46.65 154.91 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 74.32 110.212 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.442 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -114.44 -154.06 10.87 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.447 1.092 . . . . 35.35 111.059 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.2 -53.12 0.8 Allowed Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.965 -0.854 . . . . 62.55 110.965 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.52 -170.32 42.1 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.036 -0.825 . . . . 72.24 111.036 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.8 t -93.77 153.94 18.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.52 0.777 . . . . 52.1 110.385 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.621 HD21 ' NE2' ' B' ' 14' ' ' GLN . 48.6 mt -81.96 111.39 18.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 70.42 109.309 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.921 HG13 ' O ' ' A' ' 31' ' ' GLU . 24.8 t -99.24 139.39 21.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 71.44 109.21 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.416 ' O ' ' C ' ' A' ' 29' ' ' CYS . 49.8 t -137.84 133.03 33.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.432 1.083 . . . . 75.44 108.324 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.673 ' SG ' HD12 ' A' ' 11' ' ' LEU . 9.5 p 40.69 74.33 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 63.05 108.321 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 36.75 41.25 0.56 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.547 1.154 . . . . 64.43 110.995 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.953 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -145.41 -167.19 2.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 0.738 . . . . 71.2 110.283 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 10.3 m-20 -128.02 111.37 13.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.585 1.178 . . . . 73.11 109.265 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.544 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 4.5 mtm -44.93 164.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 74.12 111.018 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 4.7 t -115.03 160.0 14.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 63.31 109.345 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.32 132.63 53.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.13 109.315 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 8.9 mm100 . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 54.13 110.285 179.988 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.526 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 111.029 -0.829 . . . . 74.41 111.029 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -87.9 152.11 22.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 0.79 . . . . 74.55 109.317 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.446 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -120.07 136.75 56.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 72.23 109.308 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.556 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 6.1 m-85 -129.69 128.74 43.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.147 . . . . 73.43 111.009 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.605 ' CG ' HG22 ' B' ' 15' ' ' VAL . 5.5 ttpp -126.62 161.24 28.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 64.02 109.239 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.447 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 7.4 t -95.85 172.64 7.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 72.33 108.336 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 10.0 mm-40 -118.61 10.26 12.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 73.25 110.357 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 4.6 tp -136.85 -68.0 0.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 73.21 109.304 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 15.6 p -66.71 -12.1 57.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 44.41 108.323 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 52.71 45.09 60.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 72.3 111.033 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.621 ' NE2' HD21 ' A' ' 26' ' ' LEU . 2.0 tt0 -95.38 137.09 34.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 0.778 . . . . 75.05 110.303 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.605 HG22 ' CG ' ' B' ' 8' ' ' LYS . 91.0 t -118.21 132.77 67.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 75.45 109.335 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.572 HG12 ' HA ' ' A' ' 18' ' ' VAL . 9.8 m -140.66 163.4 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 75.04 109.313 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.526 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 1.6 tttt -110.06 167.93 9.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 62.44 109.314 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.464 ' HA ' HG12 ' A' ' 16' ' ' VAL . 48.6 t -115.16 89.08 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.457 1.098 . . . . 70.24 109.271 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.489 ' CB ' HG12 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -72.03 -41.31 67.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 71.14 109.402 179.908 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.663 ' OE2' HG21 ' A' ' 15' ' ' VAL . 5.4 mt-10 -140.81 128.88 22.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 74.32 110.26 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -44.07 162.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.397 1.06 . . . . 71.13 110.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.459 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -143.9 130.58 4.08 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.504 1.128 . . . . 71.33 110.925 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.81 40.47 3.03 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.016 -0.833 . . . . 64.24 111.016 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.78 -153.23 5.81 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.939 -0.864 . . . . 44.23 110.939 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 7.3 m -123.43 142.71 50.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 0.762 . . . . 65.01 110.361 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.403 HD21 ' OE1' ' A' ' 14' ' ' GLN . 24.7 mt -94.8 88.81 5.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 63.22 109.329 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -87.72 153.44 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 72.35 109.301 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.444 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.8 p -170.34 131.67 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 64.22 108.272 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.17 65.37 1.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 72.5 108.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.422 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 35.19 0.1 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.466 1.104 . . . . 53.22 111.034 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -147.76 133.03 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.796 . . . . 63.21 110.352 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -77.2 100.53 5.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 75.25 109.281 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.47 ' SD ' HG22 ' B' ' 16' ' ' VAL . 5.8 ttm -42.38 133.76 3.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 1.167 . . . . 71.5 111.033 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 6.0 t -89.46 161.08 2.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 75.04 109.29 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -103.48 146.44 28.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.23 109.292 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.446 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.5 mm100 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 63.42 110.301 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.7 tt0 . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.337 -0.246 . . . . 72.32 110.337 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.42 10.31 44.89 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.508 1.13 . . . . 62.53 111.004 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -86.12 128.61 34.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 0.782 . . . . 72.55 109.269 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.6 HG12 ' HG3' ' A' ' 36' ' ' GLN . 12.3 t -105.84 132.97 51.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 61.0 109.218 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.9 m-85 -123.43 156.81 34.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 73.14 111.027 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.685 ' HG3' HG22 ' A' ' 15' ' ' VAL . 84.5 tttt -144.97 146.16 31.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 74.14 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.428 ' HB3' ' H ' ' A' ' 14' ' ' GLN . 5.4 t -80.86 155.85 26.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 73.44 108.296 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.8 mm-40 -106.24 23.85 13.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 75.44 110.359 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.749 HD23 ' CB ' ' A' ' 29' ' ' CYS . 3.2 tp -144.94 -69.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 63.21 109.32 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.436 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.1 p -75.68 -10.79 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.24 108.311 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.06 44.96 92.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.439 1.087 . . . . 75.44 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.877 ' OE1' HD21 ' B' ' 26' ' ' LEU . 1.8 tt0 -93.18 119.17 32.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 71.42 110.253 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.685 HG22 ' HG3' ' A' ' 8' ' ' LYS . 21.0 t -102.61 137.11 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 61.53 109.329 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.706 HG12 ' O ' ' B' ' 17' ' ' LYS . 2.3 m -142.73 165.18 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.466 1.104 . . . . 61.32 109.335 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.596 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.53 155.7 28.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 72.2 109.265 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.539 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 69.4 t -107.2 86.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 60.42 109.334 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.633 HD13 ' O ' ' A' ' 19' ' ' LEU . 2.8 tm? -71.41 -42.91 67.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 70.1 109.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 21' ' ' GLU . 2.4 tp10 -132.94 113.15 12.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.536 1.147 . . . . 70.42 110.269 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 20' ' ' GLU . 24.3 mt-10 -39.6 161.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 64.44 110.341 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.428 ' HA3' ' NE2' ' B' ' 14' ' ' GLN . . . -131.5 171.37 21.2 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.592 1.182 . . . . 62.44 111.018 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.25 30.27 10.71 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.064 -0.814 . . . . 74.22 111.064 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.78 162.62 36.36 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.017 -0.833 . . . . 72.34 111.017 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.1 t -81.21 140.31 35.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 65.31 110.411 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.542 HD21 ' NE2' ' B' ' 14' ' ' GLN . 22.3 mt -76.36 108.63 9.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 73.13 109.303 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.506 HG13 ' O ' ' A' ' 31' ' ' GLU . 2.1 t -95.35 150.07 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 72.41 109.269 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.4 t -158.49 133.29 8.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 44.11 108.312 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.749 ' CB ' HD23 ' A' ' 11' ' ' LEU . 59.6 m 55.62 55.94 6.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 64.03 108.339 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.28 22.01 1.34 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.479 1.112 . . . . 52.03 111.011 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.506 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.48 -165.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 0.728 . . . . 71.14 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -123.64 108.15 12.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 74.33 109.239 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.561 ' HE1' HG21 ' A' ' 16' ' ' VAL . 5.0 mtm -41.35 155.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.542 1.151 . . . . 75.31 111.045 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.9 t -105.63 163.83 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 61.41 109.259 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.01 134.99 54.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 73.3 109.264 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.6 ' HG3' HG12 ' A' ' 6' ' ' VAL . 5.9 mm100 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 71.31 110.301 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.413 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.003 -0.839 . . . . 73.12 111.003 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -84.77 155.76 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 0.793 . . . . 71.42 109.289 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 t -125.15 138.07 55.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 75.22 109.255 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.538 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -128.91 128.03 42.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 74.24 111.034 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.583 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 1.5 ttpm? -122.55 158.18 30.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 73.24 109.261 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.438 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.3 t -92.87 170.35 9.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.116 . . . . 75.15 108.306 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -117.54 10.74 13.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.561 1.163 . . . . 75.14 110.305 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.797 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.5 tp -134.79 -68.21 0.54 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 70.23 109.347 179.911 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.44 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -70.38 -12.53 61.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 64.01 108.309 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.91 46.07 69.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.476 1.11 . . . . 52.43 110.977 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.583 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -91.68 144.8 25.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 0.784 . . . . 74.13 110.281 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.519 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 28.9 t -117.88 131.85 69.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 71.21 109.248 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.596 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 28.7 m -141.82 162.17 20.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 75.13 109.276 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.706 ' O ' HG12 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -115.53 166.66 11.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 73.32 109.325 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.56 ' HA ' HG12 ' A' ' 16' ' ' VAL . 40.1 t -114.47 88.14 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 75.44 109.238 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.21 -40.72 82.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 74.33 109.279 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.445 ' HB2' HG23 ' A' ' 15' ' ' VAL . 0.3 OUTLIER -139.27 113.59 8.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.433 1.083 . . . . 74.25 110.311 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 52.1 tt0 -49.92 159.05 0.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 72.35 110.319 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.427 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -140.75 -165.31 10.26 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.455 1.097 . . . . 65.42 111.032 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -138.38 50.67 0.8 Allowed Glycine 0 CA--C 1.531 1.037 0 N-CA-C 110.951 -0.86 . . . . 71.42 110.951 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.49 -152.97 5.96 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.006 -0.838 . . . . 53.45 111.006 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.564 HG23 ' OD1' ' B' ' 32' ' ' ASP . 2.9 m -125.28 139.25 53.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 0.773 . . . . 72.32 110.324 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.877 HD21 ' OE1' ' A' ' 14' ' ' GLN . 36.4 mt -93.86 91.52 6.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 63.2 109.287 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 8.7 t -84.06 156.68 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 52.21 109.28 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.43 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 3.4 p -174.02 128.05 0.38 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 44.43 108.343 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.797 ' SG ' HD23 ' B' ' 11' ' ' LEU . 12.5 p 49.39 64.43 1.75 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.103 . . . . 52.22 108.305 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.96 29.54 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 54.42 110.985 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.454 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.7 126.45 19.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 0.72 . . . . 71.3 110.316 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.564 ' OD1' HG23 ' B' ' 25' ' ' THR . 47.2 t0 -74.49 100.62 3.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 71.44 109.279 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.496 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.59 123.72 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 70.22 111.009 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 9.9 t -81.2 162.83 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 63.33 109.326 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.538 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.36 141.19 37.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.158 . . . . 72.24 109.321 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 3.2 mm100 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 70.41 110.309 179.99 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 50.9 tt0 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.331 -0.248 . . . . 51.35 110.331 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.489 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 102.26 17.07 21.22 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 43.01 111.019 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -110.48 148.3 32.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 0.747 . . . . 74.43 109.299 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.62 HG22 ' HG3' ' A' ' 17' ' ' LYS . 50.7 t -108.99 144.47 17.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 63.11 109.258 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.55 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.1 m-85 -128.01 143.5 51.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 72.52 110.958 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.566 ' HD2' HG22 ' A' ' 15' ' ' VAL . 10.4 tttt -123.95 130.9 53.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 70.11 109.33 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.422 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 42.9 t -51.36 -33.06 28.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 51.14 108.294 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.499 ' HG3' HG21 ' A' ' 34' ' ' VAL . 3.4 mm-40 67.89 5.75 4.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 73.24 110.23 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.651 HD23 ' HB2' ' A' ' 29' ' ' CYS . 8.2 tp -124.25 -76.33 0.59 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.12 . . . . 61.35 109.281 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.457 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 31.8 p -67.96 -28.2 67.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 63.34 108.267 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.407 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 96.39 36.31 5.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.5 1.125 . . . . 51.31 111.038 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.645 ' NE2' HD21 ' B' ' 26' ' ' LEU . 8.1 tt0 -94.48 134.04 37.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.393 0.702 . . . . 61.41 110.262 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.566 HG22 ' HD2' ' A' ' 8' ' ' LYS . 44.2 t -118.24 131.43 71.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 74.44 109.246 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.818 HG21 ' CE ' ' A' ' 33' ' ' MET . 14.8 m -141.0 164.7 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 75.43 109.301 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.62 ' HG3' HG22 ' A' ' 6' ' ' VAL . 0.7 OUTLIER -117.62 161.35 19.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 74.24 109.287 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.681 ' HA ' HG12 ' B' ' 16' ' ' VAL . 75.5 t -109.78 86.44 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 63.03 109.273 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.5 -42.35 78.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 73.15 109.384 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -139.28 123.05 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 65.31 110.289 179.929 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.457 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 23.9 tt0 -69.04 149.51 48.67 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 75.53 110.323 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.457 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -135.17 -179.85 16.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 53.1 111.02 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.11 45.64 2.26 Favored Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.978 -0.849 . . . . 62.33 110.978 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.78 150.35 20.2 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.611 0.83 . . . . 74.52 111.058 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.6 t -89.53 143.56 26.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 63.45 110.435 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.3 mt -75.06 120.86 21.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 51.24 109.319 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.697 HG13 ' O ' ' A' ' 31' ' ' GLU . 3.5 t -113.88 144.68 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 73.14 109.3 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -151.37 130.59 12.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 72.23 108.3 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.651 ' HB2' HD23 ' A' ' 11' ' ' LEU . 61.6 m 58.97 51.38 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 64.41 108.344 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.73 20.36 4.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.504 1.127 . . . . 42.35 111.015 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.697 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.2 OUTLIER -120.35 -176.8 3.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 73.41 110.347 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -112.69 107.98 16.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.452 1.095 . . . . 75.53 109.307 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.818 ' CE ' HG21 ' A' ' 16' ' ' VAL . 0.6 OUTLIER -42.01 152.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 72.11 111.023 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.499 HG21 ' HG3' ' A' ' 10' ' ' GLU . 11.7 t -103.29 164.2 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 64.1 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.55 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.08 131.96 54.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 73.21 109.269 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.529 ' HG3' HG12 ' A' ' 6' ' ' VAL . 7.1 mm100 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 62.03 110.243 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.423 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.98 -0.848 . . . . 33.22 110.98 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -93.5 153.49 18.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 0.74 . . . . 74.23 109.347 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.443 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.5 t -121.84 139.54 48.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 73.41 109.292 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.576 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -126.09 136.38 52.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 74.53 110.939 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.467 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -131.92 145.88 51.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.54 1.15 . . . . 63.41 109.277 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 9.3 t -89.03 170.92 10.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 53.42 108.321 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -119.22 8.35 11.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 72.23 110.306 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.631 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.3 tp -130.61 -67.89 0.71 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.391 1.057 . . . . 62.35 109.307 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.1 p -69.83 -14.61 62.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 72.13 108.283 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.02 47.35 73.56 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.425 1.078 . . . . 51.42 110.921 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.467 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.5 tt0 -100.42 134.15 43.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 0.757 . . . . 72.43 110.264 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 63.9 t -117.37 128.94 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 74.44 109.328 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.681 HG12 ' HA ' ' A' ' 18' ' ' VAL . 8.3 m -139.3 163.66 25.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.571 1.169 . . . . 73.21 109.258 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.515 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.88 160.25 18.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 65.21 109.296 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.615 ' HA ' HG12 ' A' ' 16' ' ' VAL . 74.0 t -108.25 84.32 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 51.24 109.326 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.52 -42.71 99.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 72.1 109.289 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.407 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -145.6 117.37 8.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 73.31 110.267 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 68.3 tt0 -40.24 159.37 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 64.34 110.288 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.448 ' N ' ' OE1' ' A' ' 14' ' ' GLN . . . -123.58 -146.58 7.08 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.468 1.105 . . . . 52.41 110.95 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -127.13 -52.73 0.15 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 111.097 -0.801 . . . . 74.31 111.097 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.82 -154.06 14.72 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 72.12 110.991 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -107.71 157.71 17.88 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 0.765 . . . . 63.54 110.431 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.645 HD21 ' NE2' ' A' ' 14' ' ' GLN . 88.4 mt -89.84 91.24 8.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 62.02 109.357 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.6 t -78.71 155.7 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 43.2 109.287 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.45 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.0 p -167.82 136.05 2.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 32.14 108.317 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.631 ' SG ' HD23 ' B' ' 11' ' ' LEU . 19.3 p 47.75 66.42 1.04 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 71.33 108.322 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.411 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.62 32.38 0.06 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.517 1.136 . . . . 75.53 111.029 -179.905 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -137.41 -163.1 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 71.01 110.285 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.72 104.87 7.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.2 109.263 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.576 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -45.66 158.07 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 73.14 110.98 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.8 t -107.68 163.67 5.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 71.31 109.326 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.576 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.37 141.56 46.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 74.04 109.32 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.443 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.5 mm100 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 53.33 110.291 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.403 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 53.6 tt0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.36 -0.237 . . . . 53.31 110.36 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.432 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 88.12 2.4 80.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 70.11 111.002 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -100.69 146.46 27.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 0.771 . . . . 71.31 109.292 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.2 t -111.48 141.58 26.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 60.23 109.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.583 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.9 m-85 -123.27 137.73 54.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.547 1.154 . . . . 74.43 111.02 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.487 ' CD ' HG22 ' A' ' 15' ' ' VAL . 35.2 tttt -116.38 141.09 48.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 61.23 109.291 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -61.71 -25.88 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 33.31 108.311 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 64.76 9.38 5.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 74.23 110.277 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 41.6 mt -129.78 -85.8 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.401 1.063 . . . . 74.12 109.321 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.0 p -58.61 -33.07 69.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 75.22 108.263 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 100.65 37.26 3.77 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.502 1.126 . . . . 65.13 111.008 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.519 ' OE1' HG13 ' A' ' 16' ' ' VAL . 1.4 tt0 -94.17 126.74 39.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 0.768 . . . . 74.13 110.328 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.487 HG22 ' CD ' ' A' ' 8' ' ' LYS . 40.6 t -111.24 133.14 57.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 64.54 109.328 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.82 HG21 ' HE1' ' A' ' 33' ' ' MET . 6.4 m -140.54 165.39 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 64.35 109.3 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.522 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -119.52 156.67 29.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 63.43 109.293 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' B' ' 16' ' ' VAL . 68.5 t -102.61 87.8 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 75.24 109.369 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -42.8 71.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 52.34 109.287 -179.921 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.5 tp10 -144.02 109.53 5.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.07 . . . . 62.21 110.348 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -64.67 149.39 49.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 73.23 110.26 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.02 -171.55 12.62 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.469 1.106 . . . . 73.14 111.065 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.91 49.12 1.78 Allowed Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.995 -0.842 . . . . 75.12 110.995 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.8 170.99 34.27 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.976 -0.85 . . . . 74.03 110.976 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.9 m -113.43 141.04 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.438 0.728 . . . . 72.01 110.436 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.574 HD21 ' NE2' ' B' ' 14' ' ' GLN . 5.3 mt -81.14 121.56 26.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 72.23 109.345 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -113.89 152.33 15.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 63.31 109.286 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 27.4 t -160.4 129.14 4.81 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.512 1.133 . . . . 74.33 108.32 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 85.1 m 61.67 40.73 12.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.586 1.179 . . . . 55.33 108.322 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.78 24.17 57.02 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.522 1.139 . . . . 71.32 110.927 179.903 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.432 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.9 tt0 -128.36 157.87 39.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.608 0.828 . . . . 72.35 110.321 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.432 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.3 m-20 -86.97 101.88 13.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.11 109.275 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.82 ' HE1' HG21 ' A' ' 16' ' ' VAL . 1.6 mtm -38.71 127.75 1.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.5 110.927 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 8.0 t -82.1 163.21 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 75.44 109.317 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.583 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.49 146.81 36.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.15 . . . . 74.44 109.318 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.401 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 2.9 mm100 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 50.52 110.318 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.535 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.047 0 N-CA-C 111.001 -0.84 . . . . 71.23 111.001 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.546 ' O ' HG23 ' B' ' 18' ' ' VAL . 0.2 OUTLIER -95.87 143.97 26.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 0.802 . . . . 74.14 109.311 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.639 HG12 ' HG3' ' B' ' 36' ' ' GLN . 13.5 t -105.82 139.29 27.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 71.33 109.296 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.579 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -130.07 127.93 40.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 74.33 111.059 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.546 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 16.7 tttt -125.82 164.12 21.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 62.41 109.314 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.517 ' CB ' ' HG ' ' B' ' 12' ' ' CYS . 8.4 t -100.9 170.32 8.38 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 60.4 108.307 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.724 ' HG3' HG21 ' B' ' 34' ' ' VAL . 0.8 OUTLIER -116.45 10.98 14.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 71.34 110.229 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.605 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.5 tp -135.91 -68.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 60.42 109.261 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.517 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 21.6 p -63.47 -16.27 60.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 74.43 108.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.08 41.75 92.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.502 1.126 . . . . 62.54 110.935 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.574 ' NE2' HD21 ' A' ' 26' ' ' LEU . 4.4 tt0 -97.75 136.01 38.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.409 0.711 . . . . 65.04 110.334 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.496 HG22 ' CD ' ' B' ' 8' ' ' LYS . 38.6 t -119.07 133.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 50.33 109.288 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' A' ' 18' ' ' VAL . 8.5 m -142.41 162.86 18.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.167 . . . . 65.51 109.331 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.535 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 0.2 OUTLIER -110.14 164.41 12.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 70.13 109.314 -179.947 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.546 HG23 ' O ' ' B' ' 5' ' ' ASP . 93.9 t -112.29 86.16 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 52.24 109.311 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.475 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.5 OUTLIER -64.92 -41.86 95.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 64.12 109.304 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.459 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 4.2 tp10 -143.27 127.79 17.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.561 1.163 . . . . 74.33 110.331 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.46 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 33.3 tt0 -61.7 158.0 16.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 63.12 110.27 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.46 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -139.58 -176.86 15.14 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.494 1.121 . . . . 71.43 110.945 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.69 47.52 1.02 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 111.04 -0.824 . . . . 54.53 111.04 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.9 -153.4 5.86 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.025 -0.83 . . . . 75.3 111.025 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.491 HG21 ' OD2' ' B' ' 32' ' ' ASP . 15.0 m -127.48 143.98 51.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.774 . . . . 73.22 110.396 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 ' OE1' ' A' ' 14' ' ' GLN . 19.7 mt -93.59 84.04 4.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 73.4 109.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.452 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 5.6 t -82.83 161.15 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 74.55 109.284 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.452 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 15.1 p -177.93 130.71 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.431 1.082 . . . . 63.43 108.322 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.605 ' SG ' HD23 ' B' ' 11' ' ' LEU . 17.8 p 46.52 65.05 1.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.166 . . . . 74.32 108.327 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.41 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.01 38.17 0.3 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.471 1.107 . . . . 74.02 111.022 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -149.16 144.0 26.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 71.42 110.372 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.491 ' OD2' HG21 ' B' ' 25' ' ' THR . 2.5 t0 -84.77 98.53 10.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.594 1.184 . . . . 53.13 109.313 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.596 ' CE ' HG21 ' B' ' 16' ' ' VAL . 2.0 ttm -37.73 129.42 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 75.11 111.022 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.724 HG21 ' HG3' ' B' ' 10' ' ' GLU . 3.2 t -80.79 160.02 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.152 . . . . 40.32 109.253 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.579 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.75 151.22 24.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 72.15 109.309 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.639 ' HG3' HG12 ' B' ' 6' ' ' VAL . 1.9 mm100 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.46 1.1 . . . . 74.01 110.297 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.1 tt0 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.273 -0.269 . . . . 70.22 110.273 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 105.07 5.66 40.54 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.515 1.134 . . . . 53.23 110.982 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -92.59 148.21 22.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 0.75 . . . . 72.22 109.326 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.6 t -110.82 140.15 31.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 64.3 109.331 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.595 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.8 m-85 -123.39 139.7 53.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 73.42 110.992 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.605 ' HG3' HG22 ' A' ' 15' ' ' VAL . 60.3 tttt -120.22 126.87 51.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 74.12 109.295 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.446 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 46.4 t -49.4 -31.17 9.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 64.32 108.226 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.446 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.2 mm-40 69.71 4.24 4.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 72.41 110.31 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.426 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 6.1 mt -122.92 -85.8 0.65 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 53.11 109.275 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 27.7 p -57.8 -36.96 72.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 54.3 108.26 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.49 35.69 2.81 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.442 1.089 . . . . 72.33 110.951 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.86 ' OE1' HD21 ' B' ' 26' ' ' LEU . 3.5 tt0 -93.53 126.68 38.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 0.771 . . . . 74.32 110.28 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.605 HG22 ' HG3' ' A' ' 8' ' ' LYS . 25.9 t -118.18 126.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.432 1.082 . . . . 74.52 109.316 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.717 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.3 m -138.67 164.51 26.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 51.13 109.338 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.613 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -116.65 149.95 38.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.592 1.183 . . . . 60.01 109.326 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.842 ' HA ' HG12 ' B' ' 16' ' ' VAL . 55.0 t -95.96 85.2 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 64.55 109.278 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 36.2 tp -65.62 -42.53 91.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.358 1.036 . . . . 74.53 109.309 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 21.4 tp10 -140.32 119.2 12.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 74.34 110.292 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -66.48 151.94 46.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 74.21 110.282 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.38 -179.53 17.64 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.499 1.124 . . . . 40.44 110.972 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.53 48.79 2.34 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.976 -0.85 . . . . 73.02 110.976 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.05 151.87 23.03 Favored Glycine 0 CA--C 1.531 1.053 0 N-CA-C 110.978 -0.849 . . . . 53.22 110.978 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.3 t -92.93 145.18 24.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 50.42 110.408 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.678 HD21 ' NE2' ' B' ' 14' ' ' GLN . 13.2 mt -83.69 111.08 18.82 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.093 . . . . 60.51 109.255 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.474 HG22 ' O ' ' A' ' 31' ' ' GLU . 1.6 t -107.56 149.76 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 73.32 109.266 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.2 t -158.83 134.41 8.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 71.34 108.307 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 80.2 m 57.78 51.47 9.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.439 1.087 . . . . 73.31 108.253 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.79 26.38 8.05 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.444 1.09 . . . . 64.44 111.045 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.559 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 0.3 OUTLIER -131.46 -178.95 5.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 71.35 110.285 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.559 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 2.4 p-10 -109.52 102.49 11.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 73.51 109.28 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.629 ' HE2' ' HB3' ' A' ' 26' ' ' LEU . 7.2 mtm -33.81 149.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.553 1.158 . . . . 74.55 111.036 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.415 HG12 ' N ' ' A' ' 35' ' ' LYS . 16.8 t -101.72 163.93 3.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.58 1.175 . . . . 75.34 109.316 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -115.9 138.79 50.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 55.13 109.323 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 5.2 mm100 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.6 1.188 . . . . 72.32 110.361 179.978 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.947 0 N-CA-C 111.034 -0.826 . . . . 75.44 111.034 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 42.6 m-20 -94.96 143.52 26.41 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.46 0.741 . . . . 74.21 109.245 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.536 HG22 ' HG3' ' B' ' 17' ' ' LYS . 15.5 t -104.92 138.89 27.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 74.24 109.283 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CZ ' ' HB2' ' B' ' 35' ' ' LYS . 12.4 m-85 -123.26 129.13 50.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 40.13 111.041 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.612 ' HG3' HG22 ' B' ' 15' ' ' VAL . 1.0 OUTLIER -128.09 151.75 48.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.575 1.172 . . . . 75.11 109.248 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.442 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 20.2 t -97.32 168.06 10.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.22 108.349 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 44.2 mm-40 -111.35 -2.89 15.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 71.54 110.25 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 1.039 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.0 -76.42 0.58 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 74.34 109.309 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.9 p -60.57 -26.42 66.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.589 1.181 . . . . 63.23 108.351 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 69.92 28.99 71.17 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.53 1.144 . . . . 70.03 110.989 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.678 ' NE2' HD21 ' A' ' 26' ' ' LEU . 2.2 tt0 -81.17 140.16 35.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 0.79 . . . . 72.34 110.297 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.612 HG22 ' HG3' ' B' ' 8' ' ' LYS . 39.5 t -123.04 130.7 74.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.454 1.096 . . . . 70.33 109.358 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.842 HG12 ' HA ' ' A' ' 18' ' ' VAL . 23.1 m -139.83 163.62 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 52.0 109.3 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.536 ' HG3' HG22 ' B' ' 6' ' ' VAL . 1.1 tttt -111.56 161.04 16.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 64.33 109.252 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.717 ' HA ' HG12 ' A' ' 16' ' ' VAL . 61.2 t -108.29 87.02 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 70.54 109.331 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' B' ' 19' ' ' LEU . 0.2 OUTLIER -67.1 -42.02 85.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 74.04 109.259 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 21' ' ' GLU . 22.1 tp10 -139.41 123.63 18.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 65.05 110.291 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 20' ' ' GLU . 46.5 mt-10 -38.36 158.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 73.01 110.295 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.458 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -131.46 150.18 19.42 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.492 1.12 . . . . 74.54 110.995 179.929 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.76 37.95 3.45 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.997 -0.841 . . . . 73.11 110.997 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.6 -147.21 4.62 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.94 -0.864 . . . . 55.54 110.94 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 5.7 m -130.21 147.89 51.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 52.3 110.387 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.86 HD21 ' OE1' ' A' ' 14' ' ' GLN . 28.4 mt -92.66 90.8 7.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 75.22 109.255 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.6 HG13 ' O ' ' B' ' 31' ' ' GLU . 8.9 t -81.24 147.95 5.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.576 1.173 . . . . 62.34 109.331 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.462 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 26.1 p -162.38 137.81 7.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 65.1 108.272 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 1.039 ' SG ' HD12 ' B' ' 11' ' ' LEU . 30.5 p 47.46 67.61 0.78 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 73.45 108.329 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.406 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.68 32.65 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.5 1.125 . . . . 51.2 111.039 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.6 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -139.37 -163.93 1.58 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.549 0.793 . . . . 73.41 110.332 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -132.35 103.33 6.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 70.03 109.282 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.416 ' HG3' ' SG ' ' B' ' 28' ' ' CYS . 6.5 ttm -39.6 155.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.547 1.154 . . . . 73.02 111.001 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -103.09 158.29 4.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 64.31 109.274 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CZ ' ' B' ' 7' ' ' TYR . 2.9 tptt -107.08 134.32 50.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 74.41 109.329 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.455 ' N ' ' HD2' ' B' ' 35' ' ' LYS . 6.1 mm100 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 72.3 110.273 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.4 tt0 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.314 -0.254 . . . . 72.04 110.314 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.04 18.7 30.88 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 40.23 111.075 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -99.45 149.18 23.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 0.751 . . . . 60.3 109.351 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.473 HG12 ' HG3' ' A' ' 36' ' ' GLN . 3.3 t -113.45 140.42 33.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 70.52 109.339 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.58 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 6.7 m-85 -126.28 137.39 53.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 72.04 111.049 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.526 ' HD2' HG22 ' A' ' 15' ' ' VAL . 66.5 tttt -117.32 129.4 55.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 32.22 109.284 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.478 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 43.1 t -49.6 -34.29 17.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 64.5 108.318 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.478 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 0.1 OUTLIER 72.84 8.41 5.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 71.41 110.255 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.467 HD23 ' HA ' ' A' ' 11' ' ' LEU . 17.0 mt -129.81 -84.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 71.24 109.36 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.4 p -58.1 -36.42 72.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.1 108.217 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.8 33.37 3.56 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.482 1.114 . . . . 74.42 111.009 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.476 ' NE2' ' CD2' ' B' ' 26' ' ' LEU . 4.8 tt0 -91.17 128.14 36.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 54.32 110.358 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.526 HG22 ' HD2' ' A' ' 8' ' ' LYS . 47.4 t -119.22 128.43 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 63.24 109.328 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.624 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.7 m -139.46 163.67 25.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 52.13 109.281 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.535 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.4 ttmm -118.34 159.18 23.87 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.466 1.103 . . . . 75.13 109.267 -179.921 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.696 ' HA ' HG12 ' B' ' 16' ' ' VAL . 55.1 t -102.14 87.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 62.13 109.297 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tp -69.74 -42.21 74.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 52.01 109.262 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.44 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.2 tp10 -131.54 114.49 14.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 65.54 110.284 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -48.72 156.09 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 74.03 110.297 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.44 168.11 25.93 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.555 1.159 . . . . 53.21 110.958 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.04 44.87 1.45 Allowed Glycine 0 CA--C 1.531 1.073 0 N-CA-C 110.966 -0.854 . . . . 73.14 110.966 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.68 170.61 35.26 Favored Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.005 -0.838 . . . . 24.43 111.005 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.3 m -104.27 138.34 40.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 0.749 . . . . 73.45 110.354 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.543 HD21 ' NE2' ' B' ' 14' ' ' GLN . 4.1 mt -79.57 117.54 20.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 74.43 109.283 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 42.6 t -106.66 146.91 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 74.15 109.3 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 31.3 t -159.02 125.32 4.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 44.35 108.264 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 62.1 m 59.88 52.07 5.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 74.22 108.327 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.44 23.33 1.98 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.448 1.093 . . . . 43.32 111.022 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.439 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 29.3 tt0 -129.03 145.54 51.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 0.771 . . . . 70.55 110.25 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.439 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -78.57 102.38 7.9 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.498 1.124 . . . . 75.14 109.286 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.53 ' HE1' HG21 ' A' ' 16' ' ' VAL . 1.6 mtm -35.98 126.61 0.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 71.11 110.991 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.413 HG12 ' N ' ' A' ' 35' ' ' LYS . 19.3 t -79.54 163.04 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 74.44 109.338 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.58 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.53 138.79 50.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 64.5 109.253 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.473 ' HG3' HG12 ' A' ' 6' ' ' VAL . 4.8 mm100 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 63.04 110.277 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.006 -0.838 . . . . 65.23 111.006 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 9.6 m-20 -94.1 148.86 21.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 71.33 109.253 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.501 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -119.24 136.29 56.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 71.43 109.265 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.872 ' CD2' HD12 ' B' ' 26' ' ' LEU . 6.7 m-85 -127.57 131.68 49.96 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 64.33 111.024 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.534 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 12.4 tttm -125.51 153.19 43.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 52.15 109.255 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.411 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 7.2 t -91.53 170.05 10.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 63.45 108.307 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -116.9 9.65 13.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.609 1.193 . . . . 65.41 110.261 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.421 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.0 tp -135.7 -69.05 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 75.41 109.346 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 14.3 p -66.41 -11.68 52.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 62.11 108.345 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.82 45.82 55.18 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.511 1.132 . . . . 72.13 111.096 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.543 ' NE2' HD21 ' A' ' 26' ' ' LEU . 3.3 tt0 -97.93 140.78 31.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 51.22 110.328 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.44 ' HB ' ' HB3' ' A' ' 20' ' ' GLU . 23.5 t -122.38 132.33 71.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 41.53 109.361 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.696 HG12 ' HA ' ' A' ' 18' ' ' VAL . 25.1 m -140.96 163.22 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.469 1.106 . . . . 61.12 109.265 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.552 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -114.22 164.74 13.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 64.4 109.327 179.957 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.624 ' HA ' HG12 ' A' ' 16' ' ' VAL . 81.0 t -111.32 87.77 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 50.22 109.321 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 tp -64.49 -41.88 96.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.103 . . . . 74.21 109.275 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.427 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 3.3 tp10 -137.6 128.28 26.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 73.25 110.291 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.2 tt0 -42.05 152.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 74.42 110.301 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.454 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -121.98 -168.84 13.41 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.543 1.152 . . . . 70.24 111.017 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -120.78 -53.95 0.24 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.955 -0.858 . . . . 71.23 110.955 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.54 -144.8 2.13 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.977 -0.849 . . . . 73.45 110.977 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.1 m -120.78 156.58 31.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 43.51 110.398 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.872 HD12 ' CD2' ' B' ' 7' ' ' TYR . 16.6 mt -85.56 84.16 7.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 73.21 109.275 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.432 ' O ' ' HA ' ' A' ' 26' ' ' LEU . 38.3 t -80.19 153.63 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.102 . . . . 72.13 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.4 p -172.42 128.81 0.55 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 54.12 108.29 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.486 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.37 66.52 1.04 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 72.23 108.291 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.12 31.59 0.04 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 53.13 110.992 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.4 130.38 24.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.747 . . . . 73.43 110.297 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.5 OUTLIER -77.17 93.83 3.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 61.13 109.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.605 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -37.29 125.03 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 63.14 111.02 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -77.52 161.02 4.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 74.32 109.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.571 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.24 145.66 32.4 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 1.155 . . . . 75.32 109.304 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.501 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.1 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 73.54 110.303 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.332 -0.247 . . . . 74.33 110.332 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.43 5.93 55.43 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.48 1.113 . . . . 74.24 110.958 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -100.32 149.48 23.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 0.753 . . . . 74.11 109.306 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -112.67 142.31 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 65.04 109.329 179.917 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -129.77 132.5 46.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 74.44 111.012 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.682 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.1 ttpt -107.01 163.96 12.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.477 1.11 . . . . 71.52 109.305 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 42.3 t -82.58 -23.06 34.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.135 . . . . 71.11 108.358 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.484 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 23.1 mm-40 61.08 12.75 4.19 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.518 1.136 . . . . 73.24 110.277 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.67 HD11 ' OE1' ' A' ' 31' ' ' GLU . 19.7 mt -132.87 -86.51 0.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 65.14 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.1 p -58.24 -33.59 69.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.164 . . . . 74.0 108.238 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 102.21 34.85 4.09 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.46 1.1 . . . . 73.02 111.013 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.559 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.9 tt0 -94.41 131.96 39.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 0.755 . . . . 65.5 110.301 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.682 HG22 ' HG3' ' A' ' 8' ' ' LYS . 44.6 t -118.03 134.35 61.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 74.2 109.321 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.603 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.6 m -140.93 163.21 22.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.432 1.083 . . . . 63.24 109.256 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.468 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -112.51 163.81 14.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 51.4 109.271 179.959 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.515 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.0 t -112.24 86.69 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 61.4 109.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.588 HD22 HG11 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -65.55 -41.76 92.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 71.44 109.307 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -145.76 110.3 5.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.408 1.068 . . . . 64.02 110.332 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -53.79 155.93 3.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 72.32 110.245 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.32 -168.98 11.74 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.56 1.163 . . . . 74.44 111.065 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.57 -49.77 4.74 Favored Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.986 -0.846 . . . . 73.41 110.986 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.72 161.77 48.31 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.932 -0.867 . . . . 52.42 110.932 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.4 t -94.93 161.78 14.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 62.34 110.425 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.532 HD13 ' HE1' ' A' ' 33' ' ' MET . 1.4 mt -84.58 122.44 29.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 75.45 109.323 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 6.1 t -116.0 148.5 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 64.22 109.227 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.9 t -157.3 129.82 7.43 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.431 1.082 . . . . 65.32 108.251 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.9 m 57.15 44.45 22.36 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 50.33 108.338 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.28 30.54 48.49 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.432 1.083 . . . . 32.03 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.67 ' OE1' HD11 ' A' ' 11' ' ' LEU . 13.9 tt0 -131.32 153.0 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 74.41 110.274 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 55.9 m-20 -86.17 102.69 14.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 72.1 109.318 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.532 ' HE1' HD13 ' A' ' 26' ' ' LEU . 5.0 mtp -39.75 138.43 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 75.42 110.978 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.484 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 11.8 t -95.79 163.98 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 73.22 109.304 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -105.12 137.13 43.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 74.12 109.294 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.9 mm100 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.402 1.064 . . . . 73.44 110.35 179.939 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 111.03 -0.828 . . . . 73.31 111.03 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 25.7 m-20 -89.43 145.74 25.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 72.12 109.285 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -112.13 139.67 35.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 70.5 109.264 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -128.82 130.54 47.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 73.31 111.04 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.614 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -124.25 161.9 24.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 62.12 109.257 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.437 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 6.4 t -100.54 166.17 11.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 65.42 108.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.628 ' HG3' HG21 ' B' ' 34' ' ' VAL . 2.5 mm-40 -114.64 10.54 16.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 64.13 110.38 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.566 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.7 tp -133.55 -69.39 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 74.35 109.349 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.431 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -68.25 -12.71 61.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 74.15 108.39 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.99 45.19 72.2 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.475 1.109 . . . . 34.13 110.983 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.529 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.0 tt0 -98.16 139.74 33.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 65.31 110.252 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.614 HG22 ' HB2' ' B' ' 8' ' ' LYS . 48.9 t -118.28 134.36 62.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 63.45 109.313 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.929 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.7 m -143.51 163.04 16.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 63.15 109.318 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.473 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 2.6 ttmp? -114.79 163.06 16.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 75.44 109.274 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.603 ' HA ' HG12 ' A' ' 16' ' ' VAL . 55.9 t -110.94 86.01 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 75.43 109.304 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -40.92 83.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.185 . . . . 55.43 109.265 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -140.53 116.76 10.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 71.15 110.335 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -44.6 158.77 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 73.52 110.245 -179.909 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.414 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -128.12 -167.45 12.24 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.437 1.085 . . . . 70.54 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.15 -43.63 0.91 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.965 -0.854 . . . . 71.34 110.965 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -84.21 -151.64 13.28 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 110.972 -0.851 . . . . 54.34 110.972 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -119.81 144.83 47.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 0.747 . . . . 53.34 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.559 HD21 ' NE2' ' A' ' 14' ' ' GLN . 48.8 mt -77.15 91.87 3.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 72.32 109.323 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 65.9 t -83.3 148.84 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 62.12 109.29 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.439 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 7.8 p -163.57 125.58 2.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 51.34 108.349 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.566 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.0 p 48.87 66.64 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 54.24 108.307 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.03 29.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.468 1.105 . . . . 33.12 110.954 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.466 ' N ' ' O ' ' B' ' 29' ' ' CYS . 40.0 tt0 -141.84 128.69 20.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 0.779 . . . . 63.01 110.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.3 p30 -73.19 100.6 3.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 65.43 109.266 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.929 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.33 120.87 0.68 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 64.43 110.923 -179.946 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.628 HG21 ' HG3' ' B' ' 10' ' ' GLU . 3.0 t -72.95 161.41 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 75.12 109.29 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.587 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.44 146.63 32.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 74.41 109.275 -179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.546 ' NE2' ' HD3' ' B' ' 8' ' ' LYS . 1.4 mm100 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 73.23 110.226 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 64.4 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.289 -0.263 . . . . 72.55 110.289 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.92 22.06 9.14 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.511 1.132 . . . . 63.34 110.972 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -95.31 124.21 39.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.412 0.713 . . . . 71.24 109.283 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.551 HG12 ' HG3' ' A' ' 36' ' ' GLN . 24.4 t -95.73 136.76 25.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 71.12 109.299 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 8.0 m-85 -126.96 149.18 49.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 74.53 111.027 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.448 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 78.3 tttt -134.39 157.48 46.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.44 109.248 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.2 t -100.07 129.84 46.16 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.084 . . . . 74.21 108.253 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 40.0 mm-40 -89.08 36.89 0.83 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.443 1.089 . . . . 73.11 110.279 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.466 HD12 ' HB2' ' A' ' 29' ' ' CYS . 44.3 mt -141.14 -78.69 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.569 1.168 . . . . 64.41 109.252 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -68.33 -47.22 68.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 40.21 108.28 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.93 37.71 2.3 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.541 1.15 . . . . 74.43 111.026 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.497 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.3 tt0 -93.49 141.92 27.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 75.04 110.255 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.479 HG21 ' OE1' ' B' ' 20' ' ' GLU . 57.4 t -123.38 134.36 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 55.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.3 m -140.01 163.83 23.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.452 1.095 . . . . 70.21 109.284 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.623 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -115.06 150.91 35.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.154 . . . . 71.1 109.294 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.721 ' HA ' HG12 ' B' ' 16' ' ' VAL . 40.9 t -96.97 85.7 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 62.4 109.266 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.682 HD13 ' O ' ' A' ' 19' ' ' LEU . 1.1 tm? -66.71 -42.07 86.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 74.42 109.315 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -138.01 108.25 6.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 70.04 110.358 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.9 pt-20 -55.47 152.44 8.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 61.21 110.348 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.55 -168.0 11.6 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 71.13 110.997 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.53 -47.15 2.6 Favored Glycine 0 CA--C 1.531 1.046 0 N-CA-C 110.983 -0.847 . . . . 71.24 110.983 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -67.87 173.14 31.58 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.956 -0.857 . . . . 70.32 110.956 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.2 m -108.36 148.79 29.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 74.03 110.38 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.412 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 10.8 mt -82.17 114.59 20.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 75.45 109.29 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.729 HG13 ' O ' ' A' ' 31' ' ' GLU . 28.0 t -107.5 143.01 18.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 71.45 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 14.8 t -150.12 131.26 14.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.12 108.326 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.466 ' HB2' HD12 ' A' ' 11' ' ' LEU . 61.9 m 57.02 54.14 7.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 65.01 108.321 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.12 24.32 2.1 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 53.23 110.983 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.729 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -125.89 176.91 6.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 0.76 . . . . 73.1 110.329 179.901 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -106.15 106.91 17.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 71.44 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.412 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 12.3 mtp -42.88 145.82 0.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.125 . . . . 74.1 110.965 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.4 t -100.27 163.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 71.23 109.31 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.64 134.82 53.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 50.15 109.274 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.551 ' HG3' HG12 ' A' ' 6' ' ' VAL . 7.5 mm100 . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.472 1.107 . . . . 64.54 110.328 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.958 -0.857 . . . . 61.31 110.958 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -97.17 149.93 21.45 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 0.777 . . . . 65.51 109.317 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.491 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.1 t -115.41 139.29 42.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.13 109.347 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.628 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.6 m-85 -125.27 141.27 52.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 72.52 110.994 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.592 ' HB2' HG22 ' B' ' 15' ' ' VAL . 27.4 tttt -135.65 152.51 51.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 64.1 109.33 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 18.9 t -98.87 167.43 10.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.152 . . . . 74.41 108.266 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.451 ' CG ' HG21 ' B' ' 34' ' ' VAL . 0.4 OUTLIER -110.7 -7.49 14.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 73.02 110.35 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 1.047 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -107.71 -76.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 63.14 109.33 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.1 p -61.33 -30.07 70.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 74.12 108.36 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 74.01 28.87 63.7 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.536 1.148 . . . . 64.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.434 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.0 OUTLIER -84.94 141.02 30.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 0.803 . . . . 73.33 110.309 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.592 HG22 ' HB2' ' B' ' 8' ' ' LYS . 45.1 t -126.16 131.08 72.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.591 1.182 . . . . 61.13 109.303 -179.934 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 1.101 HG22 ' HE3' ' B' ' 33' ' ' MET . 28.8 m -138.42 163.37 28.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 73.12 109.263 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.541 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.4 tttm -111.61 158.26 19.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 75.15 109.32 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' A' ' 16' ' ' VAL . 56.0 t -103.36 85.67 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 62.33 109.345 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.633 HD13 ' O ' ' B' ' 19' ' ' LEU . 1.2 tm? -66.84 -40.96 88.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 72.03 109.223 -179.905 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.479 ' OE1' HG21 ' A' ' 15' ' ' VAL . 10.6 mt-10 -137.92 113.11 9.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 72.33 110.343 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 43.2 mt-10 -41.7 154.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 71.3 110.285 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.497 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.69 -149.41 7.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.511 1.132 . . . . 71.21 110.98 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -136.81 -50.21 0.07 OUTLIER Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.027 -0.829 . . . . 60.42 111.027 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.38 -150.54 2.06 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.066 -0.814 . . . . 74.12 111.066 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.5 m -121.45 150.24 41.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 0.798 . . . . 45.3 110.403 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.424 HD21 ' NE2' ' A' ' 14' ' ' GLN . 11.9 mt -88.7 91.77 8.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 72.54 109.326 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -79.09 152.8 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.427 1.08 . . . . 72.34 109.334 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.51 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 18.0 p -164.31 137.95 5.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 75.23 108.32 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 1.047 ' SG ' HD12 ' B' ' 11' ' ' LEU . 28.7 p 46.0 68.11 0.64 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 1.166 . . . . 62.14 108.319 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.416 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.1 36.58 0.14 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.455 1.097 . . . . 74.23 111.0 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.49 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -145.64 -165.64 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.419 0.717 . . . . 73.21 110.327 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 41.2 p-10 -128.35 107.15 9.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 73.42 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 33' ' ' MET . . . . . 1.101 ' HE3' HG22 ' B' ' 16' ' ' VAL . 0.9 OUTLIER -41.57 157.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.427 1.079 . . . . 55.45 110.99 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.451 HG21 ' CG ' ' B' ' 10' ' ' GLU . 3.4 t -104.77 164.11 3.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 65.54 109.238 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.628 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -114.14 144.75 42.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 71.04 109.27 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.491 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.0 mm100 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.16 . . . . 60.11 110.258 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 68.9 tt0 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.255 -0.276 . . . . 74.1 110.255 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.6 14.95 24.15 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.545 1.153 . . . . 74.54 111.017 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.31 151.08 24.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 0.732 . . . . 63.44 109.273 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.7 t -115.98 146.38 20.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.41 1.069 . . . . 72.12 109.337 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.0 m-85 -131.39 132.11 44.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 70.12 110.986 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.9 tttt -108.3 160.57 15.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 53.41 109.332 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.434 ' O ' ' OE1' ' A' ' 31' ' ' GLU . 41.4 t -80.98 -27.27 36.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 70.14 108.334 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.525 ' HG3' HG21 ' A' ' 34' ' ' VAL . 13.1 mm-40 66.92 7.24 5.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 74.21 110.298 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -128.4 -87.76 0.55 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 62.14 109.225 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.6 p -55.26 -35.02 64.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 72.54 108.29 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.93 35.93 3.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.502 1.126 . . . . 63.4 110.995 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.469 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.6 tt0 -93.99 136.25 34.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 0.775 . . . . 65.43 110.256 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.626 HG22 ' HG3' ' A' ' 8' ' ' LYS . 21.9 t -121.19 133.25 68.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 64.14 109.293 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.578 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.4 m -141.02 163.18 21.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 74.23 109.321 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.544 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.2 ttmm -116.55 162.0 18.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 63.02 109.262 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.636 ' HA ' HG12 ' B' ' 16' ' ' VAL . 7.6 t -105.35 88.0 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.504 1.128 . . . . 61.43 109.339 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.4 tp -67.22 -42.19 84.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 73.53 109.289 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.406 ' OE2' ' N ' ' A' ' 21' ' ' GLU . 5.9 tp10 -141.19 129.01 21.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 61.11 110.319 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.406 ' N ' ' OE2' ' A' ' 20' ' ' GLU . 4.8 mt-10 -67.03 160.71 25.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 72.53 110.345 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.01 -177.28 23.04 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.491 1.119 . . . . 42.14 111.055 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.0 43.12 1.74 Allowed Glycine 0 CA--C 1.531 1.067 0 N-CA-C 110.967 -0.853 . . . . 62.12 110.967 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -153.45 170.71 32.29 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.975 -0.85 . . . . 71.53 110.975 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -111.2 141.78 44.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 0.796 . . . . 72.31 110.418 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 2.7 mt -78.64 124.17 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 72.22 109.275 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.2 t -115.84 147.45 19.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 71.44 109.298 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.3 t -154.49 130.18 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 52.52 108.381 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 66.5 m 57.89 42.25 23.39 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 75.2 108.343 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.25 30.03 60.71 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.503 1.127 . . . . 72.11 110.944 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.507 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.4 tt0 -131.75 156.13 46.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 0.751 . . . . 71.2 110.314 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.507 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 31.3 m-20 -85.32 99.23 11.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.423 1.077 . . . . 72.42 109.304 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.505 ' CE ' HG21 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -36.15 131.61 0.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 72.51 111.041 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.525 HG21 ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.85 163.01 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 61.33 109.361 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.11 141.86 42.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 52.24 109.291 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.3 mm100 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 63.32 110.332 -179.966 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 111.033 -0.827 . . . . 74.24 111.033 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -89.46 148.06 23.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 0.768 . . . . 75.44 109.356 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.688 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -117.38 139.46 44.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 54.14 109.221 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.9 m-85 -130.1 128.05 41.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 60.31 110.993 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.836 ' HB2' HG22 ' B' ' 15' ' ' VAL . 2.4 tttt -123.97 160.29 27.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.56 1.162 . . . . 51.14 109.314 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.433 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 27.3 t -102.43 168.59 9.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 73.01 108.286 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -107.69 -17.87 13.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.414 1.071 . . . . 73.22 110.291 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.547 HD12 ' SG ' ' B' ' 29' ' ' CYS . 3.2 mt -97.95 -76.2 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 73.13 109.297 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.5 p -62.75 -23.09 67.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 45.33 108.268 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 64.19 28.35 72.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.471 1.107 . . . . 54.44 110.982 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.487 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -82.03 138.2 34.91 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 0.754 . . . . 74.13 110.245 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.836 HG22 ' HB2' ' B' ' 8' ' ' LYS . 25.9 t -117.32 134.9 59.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 74.51 109.291 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.636 HG12 ' HA ' ' A' ' 18' ' ' VAL . 14.4 m -141.33 162.72 21.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.596 1.185 . . . . 65.12 109.331 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.514 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.1 ttpt -110.06 160.67 16.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.473 1.108 . . . . 65.42 109.298 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.578 ' HA ' HG12 ' A' ' 16' ' ' VAL . 35.6 t -108.45 85.82 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 71.11 109.312 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.474 HD22 HG11 ' A' ' 15' ' ' VAL . 0.4 OUTLIER -67.9 -40.07 83.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 71.13 109.314 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -141.98 114.8 8.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 75.44 110.238 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 3.8 pt-20 -43.0 156.22 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 53.2 110.3 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.469 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.25 -165.03 12.22 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.491 1.119 . . . . 70.45 110.924 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.88 -46.45 0.51 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.009 -0.836 . . . . 55.13 111.009 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.13 -143.72 1.73 Allowed Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 52.51 110.988 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.449 HG21 ' OD2' ' B' ' 32' ' ' ASP . 5.0 m -129.98 147.21 51.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.414 0.714 . . . . 62.23 110.455 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 37.2 mt -80.61 88.64 5.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 74.45 109.329 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.464 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 4.5 t -80.88 162.21 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 73.34 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.464 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 17.5 p 179.8 131.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 70.0 108.338 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.547 ' SG ' HD12 ' B' ' 11' ' ' LEU . 19.6 p 47.76 62.83 2.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.152 . . . . 71.5 108.271 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.89 36.97 0.54 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.47 1.106 . . . . 72.43 110.99 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' B' ' 28' ' ' CYS . 10.4 tt0 -148.87 149.65 31.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 0.762 . . . . 75.52 110.296 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD2' HG21 ' B' ' 25' ' ' THR . 35.9 m-20 -89.73 98.82 11.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 62.1 109.267 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.545 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.4 ttm -34.9 131.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 51.33 110.968 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -81.04 161.13 3.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 72.02 109.306 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.95 151.01 26.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 62.13 109.261 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.688 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.4 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 75.32 110.316 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.2 tt0 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.327 -0.249 . . . . 74.21 110.327 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.33 -3.79 47.45 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.53 1.144 . . . . 63.35 110.968 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -91.09 147.07 23.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 0.756 . . . . 74.21 109.26 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.435 ' CG1' HG13 ' A' ' 15' ' ' VAL . 8.9 t -108.34 141.06 24.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 65.53 109.325 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.575 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.0 m-85 -126.35 133.27 51.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 74.5 110.996 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.541 ' HG3' HG22 ' A' ' 15' ' ' VAL . 4.8 tttt -106.0 160.89 14.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 64.45 109.307 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.2 t -81.27 -25.98 36.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 74.13 108.317 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.475 ' HG3' HG21 ' A' ' 34' ' ' VAL . 8.7 mm-40 66.09 8.73 5.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 71.23 110.242 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.732 HD11 ' OE1' ' A' ' 31' ' ' GLU . 94.8 mt -129.22 -86.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 61.51 109.302 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.4 p -57.05 -38.34 73.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.148 . . . . 43.23 108.319 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.28 34.35 3.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.566 1.166 . . . . 74.32 111.046 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.417 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 2.5 tt0 -93.68 135.46 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 0.794 . . . . 71.24 110.291 -179.915 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.541 HG22 ' HG3' ' A' ' 8' ' ' LYS . 90.5 t -121.5 130.96 74.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 63.4 109.317 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.578 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.4 m -137.71 164.49 28.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 55.33 109.269 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.562 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 6.0 tttt -116.77 159.63 22.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 71.02 109.342 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.593 ' HA ' HG12 ' B' ' 16' ' ' VAL . 59.8 t -103.12 86.7 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 51.13 109.334 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.89 -43.08 84.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 64.45 109.24 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -139.35 117.5 11.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 73.44 110.253 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 33.7 mt-10 -56.3 157.54 4.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 64.31 110.297 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.33 -160.26 8.25 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.565 1.166 . . . . 50.54 111.019 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.44 -48.7 1.03 Allowed Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.003 -0.839 . . . . 74.24 111.003 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -68.82 174.91 31.83 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 110.95 -0.86 . . . . 75.41 110.95 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -109.43 145.54 35.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.774 . . . . 73.11 110.419 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.432 HD22 ' HE1' ' B' ' 33' ' ' MET . 6.5 mt -75.48 115.68 15.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 62.42 109.304 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 24.3 t -111.69 145.18 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 72.1 109.276 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.7 t -152.88 129.19 10.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 72.2 108.314 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.8 m 57.52 45.25 19.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 50.33 108.292 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.04 30.02 45.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.416 1.072 . . . . 73.23 110.989 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.732 ' OE1' HD11 ' A' ' 11' ' ' LEU . 17.9 tt0 -131.87 155.54 47.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 0.739 . . . . 65.4 110.25 -179.914 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.404 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 p30 -86.34 102.24 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 75.12 109.319 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.467 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 14.4 mtp -39.28 134.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 54.4 110.999 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.475 HG21 ' HG3' ' A' ' 10' ' ' GLU . 12.8 t -91.58 164.66 2.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 74.14 109.289 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.575 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.6 141.14 44.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 74.51 109.321 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 74.45 110.29 -179.98 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.45 ' N ' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.997 -0.841 . . . . 53.44 110.997 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -86.28 155.56 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 0.747 . . . . 75.41 109.248 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.521 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -125.33 139.02 52.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.126 . . . . 72.35 109.3 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.586 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.4 m-85 -129.68 126.31 38.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.518 1.136 . . . . 64.2 111.006 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.62 ' HG3' HG22 ' B' ' 15' ' ' VAL . 7.0 tttm -121.71 161.68 22.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 74.33 109.255 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.486 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 22.6 t -103.4 169.48 8.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 74.53 108.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.482 ' CD ' HG21 ' B' ' 34' ' ' VAL . 1.3 mt-10 -109.58 -14.54 14.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 62.32 110.276 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.427 ' HG ' ' OE1' ' B' ' 31' ' ' GLU . 20.2 mt -103.82 -77.15 0.58 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.584 1.178 . . . . 73.31 109.262 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -62.68 -18.97 63.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 64.35 108.287 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 60.59 29.09 68.87 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 75.12 111.001 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.473 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -79.0 138.94 38.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 0.81 . . . . 74.1 110.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.62 HG22 ' HG3' ' B' ' 8' ' ' LYS . 38.5 t -118.41 134.74 61.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 74.24 109.343 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.628 HG22 ' SD ' ' B' ' 33' ' ' MET . 16.1 m -141.94 162.3 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 73.12 109.324 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.516 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -110.06 160.28 16.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 72.33 109.309 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.578 ' HA ' HG12 ' A' ' 16' ' ' VAL . 59.0 t -110.87 86.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 73.04 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.429 HD13 ' O ' ' B' ' 19' ' ' LEU . 0.3 OUTLIER -68.56 -40.94 80.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 65.03 109.279 -179.949 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -140.75 107.48 5.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 75.34 110.255 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 8.4 pt-20 -51.55 154.41 1.9 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 62.13 110.269 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.11 -137.05 5.08 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.531 1.144 . . . . 72.33 110.963 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.66 -45.02 0.1 OUTLIER Glycine 0 CA--C 1.529 0.921 0 N-CA-C 110.993 -0.843 . . . . 65.44 110.993 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.87 -145.26 0.64 Allowed Glycine 0 CA--C 1.53 0.974 0 N-CA-C 110.989 -0.844 . . . . 75.53 110.989 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.8 m -134.89 150.66 50.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.429 0.723 . . . . 72.44 110.42 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.74 91.79 8.88 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.085 . . . . 53.24 109.285 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 14.6 t -76.56 156.0 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 50.33 109.296 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.471 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 12.7 p -174.69 128.93 0.32 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 70.22 108.355 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.471 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.0 p 49.51 64.59 1.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.32 108.28 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.44 32.23 0.09 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 72.14 111.043 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.46 ' OE1' ' SG ' ' B' ' 9' ' ' CYS . 41.4 tt0 -148.04 133.27 18.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 0.793 . . . . 72.23 110.295 -179.91 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.439 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.4 OUTLIER -75.86 102.24 5.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.412 1.07 . . . . 75.54 109.28 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.628 ' SD ' HG22 ' B' ' 16' ' ' VAL . 5.3 ttm -33.51 127.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 71.34 110.948 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.482 HG21 ' CD ' ' B' ' 10' ' ' GLU . 3.7 t -79.68 161.17 4.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 75.11 109.362 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.586 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.5 151.49 26.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 62.24 109.347 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.521 ' HG3' HG12 ' B' ' 6' ' ' VAL . 1.5 mm100 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 65.15 110.315 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 tt0 . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.335 -0.246 . . . . 74.31 110.335 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.519 ' HA2' ' HZ2' ' A' ' 17' ' ' LYS . . . 89.76 20.28 44.41 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 74.54 111.006 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -105.24 148.08 27.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 0.769 . . . . 60.14 109.299 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.4 t -115.06 139.71 39.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 74.24 109.285 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.541 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 11.5 m-85 -128.19 139.34 52.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 71.04 110.985 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.459 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 73.9 tttt -119.85 153.18 36.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.12 109.283 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -92.4 128.16 38.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.453 1.096 . . . . 34.05 108.292 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -85.71 35.09 0.6 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 62.34 110.308 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.518 HD12 ' HB2' ' A' ' 29' ' ' CYS . 56.0 mt -139.72 -73.94 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 64.52 109.287 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.581 ' CB ' ' HA2' ' B' ' 23' ' ' GLY . 13.3 p -74.71 -46.43 37.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.43 108.346 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.18 33.28 3.74 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.507 1.129 . . . . 41.21 110.967 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.861 HE22 HD21 ' B' ' 26' ' ' LEU . 1.3 tt0 -86.09 140.5 30.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 0.783 . . . . 53.43 110.305 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 96.1 t -114.46 127.23 72.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 71.23 109.276 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.707 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.4 m -135.91 164.78 31.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 52.25 109.257 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.519 ' HZ2' ' HA2' ' A' ' 4' ' ' GLY . 0.3 OUTLIER -117.65 161.12 20.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 55.42 109.326 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.451 ' HA ' HG12 ' B' ' 16' ' ' VAL . 53.2 t -106.66 88.25 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 71.2 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.9 tp -68.94 -40.86 78.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 60.24 109.307 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.8 mt-10 -145.03 112.72 6.27 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 61.34 110.296 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.3 pt-20 -69.83 146.39 51.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 65.31 110.313 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.35 -170.92 12.75 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 74.42 110.972 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.8 52.11 2.94 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.049 -0.82 . . . . 63.44 111.049 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.23 151.66 18.88 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.97 -0.852 . . . . 74.02 110.97 -179.934 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -91.8 146.66 23.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 0.809 . . . . 75.12 110.381 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.463 HD21 ' NE2' ' B' ' 14' ' ' GLN . 9.6 mt -77.67 114.7 16.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 72.55 109.334 179.942 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 37.8 t -107.57 147.13 12.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 74.54 109.275 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 22.6 t -156.82 126.81 6.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 63.43 108.333 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.518 ' HB2' HD12 ' A' ' 11' ' ' LEU . 60.1 m 60.2 43.02 14.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 50.43 108.309 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.27 25.14 47.3 Favored Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.517 1.136 . . . . 63.31 111.061 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 38.0 tt0 -127.33 153.33 46.32 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.422 0.719 . . . . 73.52 110.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.402 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -87.26 102.55 14.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 63.54 109.273 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.524 ' CE ' HG21 ' A' ' 16' ' ' VAL . 2.6 mtm -42.04 131.61 3.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 71.33 110.938 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 5.7 t -88.31 163.87 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 53.54 109.313 179.922 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.541 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 1.5 tmtt? -107.76 129.0 55.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 62.12 109.256 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 52.23 110.307 179.94 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.009 -0.836 . . . . 63.23 111.009 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 69.0 m-20 -88.62 145.46 25.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 73.4 109.3 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.466 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.8 t -110.28 138.34 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 74.41 109.36 179.919 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' B' ' 35' ' ' LYS . 15.7 m-85 -125.71 134.66 51.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 74.41 111.03 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.745 ' HG3' HG22 ' B' ' 15' ' ' VAL . 8.8 tttp -132.82 152.32 51.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 63.14 109.295 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.415 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -95.18 172.06 8.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 62.41 108.316 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.3 mm-40 -120.0 8.82 11.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 70.23 110.33 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.416 HD23 ' SG ' ' B' ' 29' ' ' CYS . 4.4 tp -132.04 -69.04 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 63.11 109.317 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.404 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.8 p -66.6 -15.46 63.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 73.05 108.348 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.21 44.19 93.33 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.539 1.149 . . . . 60.03 110.973 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.494 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.3 tt0 -99.79 134.32 42.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 0.739 . . . . 61.32 110.314 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.745 HG22 ' HG3' ' B' ' 8' ' ' LYS . 47.0 t -120.89 132.72 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 63.14 109.283 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.505 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 26.7 m -139.21 162.78 27.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.511 1.132 . . . . 73.45 109.282 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.606 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.13 158.42 24.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 74.31 109.299 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.707 ' HA ' HG12 ' A' ' 16' ' ' VAL . 55.6 t -109.9 86.52 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 71.44 109.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.8 -43.66 95.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 51.03 109.303 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.491 ' O ' ' HG2' ' A' ' 14' ' ' GLN . 6.0 tp10 -138.39 104.25 5.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 75.23 110.329 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.404 ' O ' ' OE2' ' B' ' 20' ' ' GLU . 14.7 pt-20 -67.85 152.86 44.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 73.11 110.331 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.443 ' O ' ' SG ' ' A' ' 12' ' ' CYS . . . 141.32 95.41 0.25 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.108 . . . . 61.44 111.039 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 23' ' ' GLY . . . . . 0.581 ' HA2' ' CB ' ' A' ' 12' ' ' CYS . . . 173.1 -123.09 0.96 Allowed Glycine 0 CA--C 1.529 0.939 0 N-CA-C 111.085 -0.806 . . . . 64.2 111.085 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.39 -97.44 0.18 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.975 -0.85 . . . . 40.25 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.506 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 4.1 m -119.27 150.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.787 . . . . 72.42 110.379 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.861 HD21 HE22 ' A' ' 14' ' ' GLN . 30.2 mt -112.83 105.95 14.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.49 1.119 . . . . 63.53 109.304 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.487 HG22 ' O ' ' B' ' 31' ' ' GLU . 1.5 t -83.87 157.76 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.568 1.167 . . . . 64.05 109.327 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.44 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.2 p -164.18 136.6 4.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 73.42 108.292 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' B' ' 31' ' ' GLU . 18.3 p 47.75 66.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 64.11 108.368 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.84 29.47 0.05 OUTLIER Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.5 1.125 . . . . 61.52 111.047 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.487 ' O ' HG22 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -136.65 -160.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 75.45 110.329 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.506 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.8 OUTLIER -131.08 113.87 14.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 64.34 109.371 179.925 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.08 157.6 1.28 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.137 . . . . 74.52 111.014 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.7 t -108.6 162.34 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 61.53 109.287 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' B' ' 7' ' ' TYR . 6.0 tptt -112.22 132.96 54.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 74.22 109.263 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.466 ' HG3' HG12 ' B' ' 6' ' ' VAL . 7.6 mm100 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 73.25 110.325 179.9 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 75.8 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.333 -0.247 . . . . 64.34 110.333 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.41 19.39 32.81 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 63.3 110.997 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -97.49 151.7 19.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 0.733 . . . . 71.4 109.353 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 23.7 t -113.14 138.5 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 72.3 109.252 -179.932 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.572 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.5 m-85 -128.6 136.88 51.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.544 1.152 . . . . 74.32 111.044 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.632 ' HB2' HG22 ' A' ' 15' ' ' VAL . 69.7 tttt -120.39 159.73 24.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 72.45 109.263 -179.923 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.425 ' N ' ' HG2' ' A' ' 8' ' ' LYS . 44.3 t -98.81 128.98 45.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 70.12 108.292 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HA ' ' OE1' ' A' ' 10' ' ' GLU . 13.0 mm-40 -87.88 34.98 0.72 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 75.44 110.226 -179.913 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.625 HD12 ' HB2' ' A' ' 29' ' ' CYS . 34.2 mt -138.15 -77.63 0.37 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 64.52 109.33 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.2 p -70.19 -47.73 60.26 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 74.11 108.264 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.7 38.54 2.03 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.582 1.177 . . . . 72.43 110.953 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.443 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 13.7 tt0 -96.46 139.18 32.96 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.549 0.793 . . . . 72.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' A' ' 8' ' ' LYS . 91.5 t -117.83 136.07 56.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.587 1.179 . . . . 74.23 109.277 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.524 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.5 m -142.5 163.15 18.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 61.13 109.329 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.48 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.2 tttt -112.64 164.27 13.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.508 1.13 . . . . 61.44 109.295 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.533 ' HA ' HG12 ' B' ' 16' ' ' VAL . 78.4 t -112.53 87.84 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.463 1.102 . . . . 62.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.8 -40.85 79.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 64.35 109.237 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.405 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.8 tp10 -141.59 126.88 18.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 51.5 110.246 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.413 ' HA ' ' NE2' ' B' ' 14' ' ' GLN . 63.3 mt-10 -65.95 157.97 29.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 72.32 110.297 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -144.04 165.42 27.34 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.518 1.136 . . . . 65.24 111.024 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.78 44.19 3.33 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.079 -0.808 . . . . 61.24 111.079 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -151.94 170.77 31.34 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.992 -0.843 . . . . 73.33 110.992 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.9 m -110.09 138.6 46.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.779 . . . . 75.44 110.498 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 21.6 mt -74.56 109.38 7.99 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.496 1.122 . . . . 71.34 109.355 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 41.2 t -106.11 144.78 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.423 1.077 . . . . 74.41 109.327 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.2 t -156.4 125.98 6.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 72.45 108.267 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.625 ' HB2' HD12 ' A' ' 11' ' ' LEU . 40.9 m 58.16 48.73 12.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 43.3 108.237 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.3 25.84 8.75 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.52 1.138 . . . . 61.12 111.026 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.444 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 32.5 tt0 -127.32 154.79 44.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 0.767 . . . . 73.3 110.293 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.444 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 6.4 p30 -86.69 101.22 13.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 72.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.3 mtp -38.75 134.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 74.42 111.045 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 6.6 t -89.95 163.5 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 74.53 109.265 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.572 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.94 136.05 49.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 65.11 109.321 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 75.14 110.266 -179.978 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.969 0 N-CA-C 111.045 -0.822 . . . . 74.43 111.045 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 45.5 m-20 -83.92 149.13 26.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 74.43 109.343 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.4 t -119.15 137.85 51.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 65.01 109.27 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 8.6 m-85 -132.2 126.34 33.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 74.44 111.013 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.626 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -125.49 170.64 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 72.05 109.308 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.529 ' N ' ' HD3' ' B' ' 8' ' ' LYS . 4.7 t -109.92 154.92 22.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 70.32 108.306 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.4 ' OE1' ' HA ' ' B' ' 10' ' ' GLU . 68.1 mm-40 -104.36 11.85 34.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 75.12 110.235 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.599 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.5 tp -132.67 -70.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.4 1.062 . . . . 64.41 109.309 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.468 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 16.8 p -66.53 -12.55 58.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 74.52 108.263 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.74 45.74 77.9 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.474 1.109 . . . . 74.24 110.971 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.626 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.0 tt0 -97.57 143.01 28.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 73.33 110.212 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.435 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 49.1 t -121.8 134.16 65.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.494 1.121 . . . . 74.24 109.253 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.608 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.7 m -143.87 163.01 15.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 73.42 109.318 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.494 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.3 OUTLIER -117.12 167.54 11.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 52.33 109.295 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.524 ' HA ' HG12 ' A' ' 16' ' ' VAL . 64.8 t -110.3 87.59 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 75.41 109.304 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.466 ' CB ' HG12 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -65.62 -41.35 92.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 73.43 109.309 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 65.8 mt-10 -142.94 122.1 12.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 72.43 110.283 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.9 pt-20 -62.52 156.02 24.13 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 64.44 110.238 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.98 -145.65 4.63 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 74.24 111.049 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -147.48 49.54 0.61 Allowed Glycine 0 CA--C 1.531 1.047 0 N-CA-C 111.02 -0.832 . . . . 73.21 111.02 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.6 -167.62 13.85 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.022 -0.831 . . . . 45.41 111.022 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -113.49 147.92 36.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 72.35 110.384 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 96.6 mt -98.06 89.18 4.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.53 109.378 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 17.7 t -81.37 156.78 4.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 72.41 109.268 -179.915 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.438 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 8.1 p -174.28 127.21 0.35 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.45 1.094 . . . . 42.11 108.352 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.599 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.3 p 48.4 66.55 1.04 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 61.12 108.337 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.42 32.55 0.05 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.472 1.108 . . . . 61.31 110.968 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' B' ' 29' ' ' CYS . 28.1 tt0 -143.19 131.86 22.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 0.718 . . . . 71.15 110.332 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -77.27 99.47 5.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 72.4 109.329 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.608 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -39.04 124.19 1.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 74.14 111.017 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -77.79 160.27 4.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 73.31 109.25 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.43 147.31 38.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 63.14 109.308 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 2.3 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 75.33 110.325 -179.998 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.308 -0.256 . . . . 63.54 110.308 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.62 23.04 48.4 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.51 1.131 . . . . 74.14 110.955 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.0 m-20 -96.98 148.28 23.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 60.32 109.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.45 HG12 ' HG3' ' A' ' 36' ' ' GLN . 3.1 t -113.45 136.23 50.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 73.15 109.339 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.553 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.8 m-85 -125.59 148.09 49.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 75.22 111.03 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.498 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 77.9 tttt -133.74 147.48 51.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 73.24 109.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 7.5 t -79.46 156.32 27.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 50.05 108.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.412 ' CG ' HG21 ' A' ' 34' ' ' VAL . 6.2 mm-40 -104.17 25.23 10.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 72.23 110.343 179.917 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.512 HD23 ' CB ' ' A' ' 29' ' ' CYS . 4.7 tp -149.32 -72.16 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 64.44 109.315 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.448 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.3 p -69.42 -10.76 59.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 71.33 108.253 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.08 43.15 73.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.447 1.092 . . . . 61.05 111.001 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.593 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.3 OUTLIER -92.42 128.01 38.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 75.04 110.225 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.47 HG23 ' HB2' ' B' ' 20' ' ' GLU . 15.6 t -103.02 137.82 29.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 52.0 109.332 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.614 HG11 HD21 ' B' ' 26' ' ' LEU . 5.3 m -144.29 163.79 14.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 75.35 109.326 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.527 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 3.7 tttt -116.69 156.99 26.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 74.1 109.281 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.601 HG22 HD11 ' A' ' 26' ' ' LEU . 63.1 t -108.91 89.01 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 62.34 109.284 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.449 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -73.27 -41.21 63.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 62.12 109.292 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.402 ' O ' ' HG3' ' B' ' 14' ' ' GLN . 21.3 mt-10 -138.84 127.91 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 63.03 110.327 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.498 ' HA ' ' NE2' ' B' ' 14' ' ' GLN . 48.4 mt-10 -76.06 157.66 32.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.562 1.164 . . . . 74.51 110.273 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.99 178.28 20.82 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.495 1.122 . . . . 45.43 110.913 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.97 43.86 3.29 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.072 -0.811 . . . . 65.44 111.072 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.37 153.9 24.45 Favored Glycine 0 CA--C 1.53 1.001 0 N-CA-C 111.0 -0.84 . . . . 74.41 111.0 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.1 t -89.21 154.53 20.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 0.743 . . . . 74.31 110.402 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.601 HD11 HG22 ' A' ' 18' ' ' VAL . 34.5 mt -78.36 111.01 13.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 62.02 109.292 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.481 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 40.0 t -105.25 146.67 12.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 60.11 109.302 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.468 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 15.2 t -157.38 127.15 6.14 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.575 1.172 . . . . 74.31 108.263 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.512 ' CB ' HD23 ' A' ' 11' ' ' LEU . 32.6 m 57.33 54.56 6.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 73.15 108.27 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.57 23.43 1.36 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.524 1.14 . . . . 71.14 110.989 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 39.1 tt0 -124.61 163.65 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 75.32 110.265 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.495 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 6.3 p-10 -95.52 99.82 11.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 61.32 109.313 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.512 ' CE ' HG21 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -37.43 140.82 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 72.23 111.005 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.412 HG21 ' CG ' ' A' ' 10' ' ' GLU . 3.1 t -94.66 162.91 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 62.43 109.321 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.553 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.3 133.12 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 65.51 109.261 -179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.45 ' HG3' HG12 ' A' ' 6' ' ' VAL . 8.8 mm100 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 75.35 110.331 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 N-CA-C 111.01 -0.836 . . . . 62.24 111.01 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -90.15 155.17 19.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 74.44 109.263 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.476 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -123.94 136.08 61.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 61.52 109.256 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.549 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 9.8 m-85 -127.18 127.98 45.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 74.13 110.964 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.596 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 14.4 tttt -121.86 163.1 19.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 65.12 109.314 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.428 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 5.3 t -100.05 173.6 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 74.54 108.309 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 74.5 mm-40 -120.99 7.68 10.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 63.54 110.294 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.0 OUTLIER -134.17 -66.15 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 73.25 109.282 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 13.4 p -70.08 -9.93 57.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.436 1.085 . . . . 41.4 108.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 50.35 47.88 42.29 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.484 1.115 . . . . 50.45 110.922 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.596 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -98.49 141.0 31.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.568 0.805 . . . . 65.1 110.3 179.924 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.438 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 52.0 t -121.89 132.19 71.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 71.2 109.35 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.537 HG21 ' CE ' ' B' ' 33' ' ' MET . 27.2 m -141.88 163.85 19.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.472 1.108 . . . . 73.53 109.275 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.531 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.2 ttmt -119.03 161.39 20.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 72.41 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.497 ' HA ' HG12 ' A' ' 16' ' ' VAL . 73.0 t -106.35 87.68 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 63.41 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.07 -43.13 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 72.2 109.277 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.47 ' HB2' HG23 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -140.3 115.84 10.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 1.115 . . . . 64.21 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -65.47 159.29 24.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 74.31 110.347 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -159.5 -167.13 19.72 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.512 1.132 . . . . 30.53 110.999 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -109.04 52.37 0.65 Allowed Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.041 -0.823 . . . . 64.41 111.041 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -134.5 -165.99 11.06 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 110.956 -0.858 . . . . 75.24 110.956 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 24.0 m -128.58 149.44 50.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 61.12 110.418 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.614 HD21 HG11 ' A' ' 16' ' ' VAL . 66.1 mt -94.09 80.31 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 70.43 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.481 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 38.4 t -81.7 153.87 4.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 51.05 109.301 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.441 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 10.4 p -172.37 126.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 75.54 108.32 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.523 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.6 p 48.71 66.23 1.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 60.4 108.343 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.08 31.5 0.06 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.566 1.166 . . . . 74.42 111.006 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' B' ' 29' ' ' CYS . 21.7 tt0 -139.02 142.17 38.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 0.819 . . . . 73.44 110.27 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' B' ' 33' ' ' MET . 69.7 m-20 -84.22 95.88 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.21 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.537 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.56 122.03 0.76 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.136 . . . . 72.22 110.97 -179.936 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -73.64 162.53 4.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 75.34 109.273 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.43 139.9 45.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 63.01 109.291 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.476 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.7 mm100 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 74.12 110.299 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.408 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 17.7 tt0 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.276 -0.268 . . . . 75.34 110.276 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.408 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 87.66 9.43 71.87 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.468 1.105 . . . . 22.41 111.036 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -105.1 153.62 21.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 65.3 109.272 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.524 HG22 ' HG3' ' A' ' 17' ' ' LYS . 41.0 t -114.56 140.12 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 64.31 109.349 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.589 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 4.9 m-85 -127.29 132.41 50.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 62.11 111.04 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.693 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.2 tttt -108.5 160.16 16.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 73.44 109.264 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.412 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.8 t -81.54 -23.97 36.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 72.25 108.244 -179.922 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.471 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 59.8 mm-40 62.01 11.76 4.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 71.33 110.332 -179.975 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.43 HD11 ' HG3' ' A' ' 31' ' ' GLU . 14.1 mt -130.65 -85.28 0.52 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.133 . . . . 62.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.6 p -57.57 -37.19 72.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.528 1.143 . . . . 64.1 108.33 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.29 33.38 3.68 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 65.13 110.966 179.928 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -95.44 135.97 36.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 0.801 . . . . 71.12 110.305 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.693 HG22 ' HG3' ' A' ' 8' ' ' LYS . 87.5 t -121.53 133.4 68.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 74.23 109.278 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.583 HG12 ' HA ' ' B' ' 18' ' ' VAL . 11.7 m -137.59 162.9 31.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 73.14 109.294 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.524 ' HG3' HG22 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -111.12 168.92 9.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 61.43 109.294 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.469 ' HA ' HG12 ' B' ' 16' ' ' VAL . 79.0 t -109.23 92.25 2.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 71.43 109.362 179.921 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -41.48 72.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 62.14 109.322 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -145.53 121.17 10.46 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 75.42 110.293 -179.929 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -47.38 156.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 75.43 110.296 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.37 -173.11 13.15 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.574 1.172 . . . . 73.42 110.993 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.04 -37.63 2.88 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.01 -0.836 . . . . 53.32 111.01 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -85.98 -169.8 46.33 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.982 -0.847 . . . . 52.34 110.982 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -117.36 142.8 46.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 0.746 . . . . 70.05 110.35 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.766 HD21 ' OE1' ' B' ' 14' ' ' GLN . 12.3 mt -68.79 122.99 19.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 72.31 109.253 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.436 ' CG1' ' HB ' ' B' ' 27' ' ' VAL . 3.5 t -115.33 149.52 17.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 72.34 109.334 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 19.5 t -165.4 128.57 2.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 71.32 108.269 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.0 m 61.12 42.77 11.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 54.05 108.371 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.87 25.64 38.04 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.498 1.123 . . . . 41.54 111.003 -179.912 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.43 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -128.33 153.25 47.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 0.741 . . . . 72.33 110.303 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.21 99.9 11.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 73.22 109.327 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.511 ' HE1' HG21 ' A' ' 16' ' ' VAL . 6.3 mtp -38.7 131.56 1.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 71.34 110.97 -179.906 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.471 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.43 160.77 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.153 . . . . 51.33 109.303 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.589 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -104.46 145.6 30.05 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 74.23 109.342 179.928 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 3.9 mm100 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 75.45 110.277 -179.955 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.42 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.04 0 N-CA-C 111.042 -0.823 . . . . 72.4 111.042 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -85.12 155.31 21.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 0.772 . . . . 64.21 109.316 179.951 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.725 HG12 ' HG3' ' B' ' 36' ' ' GLN . 11.7 t -125.13 138.82 53.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 73.54 109.312 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.611 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.0 m-85 -130.64 131.5 44.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.085 . . . . 65.22 111.005 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.792 ' HG3' HG22 ' B' ' 15' ' ' VAL . 10.0 ttpt -130.3 157.45 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.436 1.085 . . . . 74.41 109.336 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 14.4 t -101.19 169.18 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 64.53 108.284 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -112.24 -6.19 14.11 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 61.33 110.274 -179.964 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 1.034 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -110.23 -72.07 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 74.2 109.29 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.5 p -65.3 -20.41 66.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 72.11 108.251 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.81 31.54 78.59 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.559 1.162 . . . . 62.15 110.926 179.937 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.766 ' OE1' HD21 ' A' ' 26' ' ' LEU . 2.2 tt0 -87.48 136.6 32.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.547 0.792 . . . . 74.35 110.339 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.792 HG22 ' HG3' ' B' ' 8' ' ' LYS . 21.6 t -118.36 139.38 45.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 64.45 109.294 -179.954 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.494 HG13 ' OE1' ' B' ' 14' ' ' GLN . 15.9 m -147.05 161.68 8.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 63.44 109.293 179.979 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.524 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -110.86 162.87 14.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 53.52 109.316 179.983 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.583 ' HA ' HG12 ' A' ' 16' ' ' VAL . 73.5 t -106.84 85.68 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 72.15 109.265 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.04 -40.85 87.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 51.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 37.4 mt-10 -144.98 122.19 11.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.449 1.093 . . . . 72.54 110.31 -179.92 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -66.44 157.72 31.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 75.14 110.312 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.27 -133.92 3.43 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.435 1.084 . . . . 73.05 111.014 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -157.96 44.76 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.021 -0.832 . . . . 71.43 111.021 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.03 -151.65 5.52 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.048 -0.821 . . . . 73.22 111.048 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.5 ' CG2' ' OD2' ' B' ' 32' ' ' ASP . 3.0 m -126.65 151.38 48.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.568 0.804 . . . . 44.32 110.468 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 60.4 mt -102.67 89.78 3.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 71.44 109.301 -179.96 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.437 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.3 t -82.18 159.81 3.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 70.03 109.345 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.437 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 23.9 p -172.53 137.94 0.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 63.25 108.239 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 1.034 ' SG ' HD12 ' B' ' 11' ' ' LEU . 29.6 p 45.84 65.28 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 50.15 108.302 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.21 38.39 0.36 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 74.0 111.06 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -145.57 -164.92 2.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 0.768 . . . . 52.45 110.227 -179.949 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.5 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 0.2 OUTLIER -127.38 106.13 8.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 74.42 109.281 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.502 ' HE3' ' HB3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -43.2 148.44 0.29 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 73.22 111.011 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -97.56 162.45 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 63.03 109.292 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.611 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.65 149.67 29.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 75.41 109.325 179.964 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.725 ' HG3' HG12 ' B' ' 6' ' ' VAL . 1.9 mm100 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.607 1.192 . . . . 63.15 110.375 179.906 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.348 -0.241 . . . . 71.02 110.348 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.58 8.09 38.26 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.455 1.097 . . . . 74.32 110.93 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -104.53 147.24 27.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 0.791 . . . . 75.13 109.313 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.439 HG12 ' HG3' ' A' ' 36' ' ' GLN . 17.7 t -109.99 146.92 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.153 . . . . 72.43 109.289 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.548 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -133.75 130.86 38.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 71.12 110.997 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.75 ' HG3' HG22 ' A' ' 15' ' ' VAL . 63.3 tttt -107.33 161.05 15.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 50.31 109.307 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.404 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 41.7 t -81.25 -25.74 36.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 75.33 108.282 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.468 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 14.1 mm-40 64.59 9.52 5.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 71.14 110.268 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.404 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 33.2 mt -129.75 -87.25 0.52 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.521 1.138 . . . . 54.44 109.294 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.7 p -56.88 -33.91 67.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.147 . . . . 72.31 108.296 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.412 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 102.13 36.33 3.67 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.499 1.125 . . . . 65.51 110.993 179.968 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.478 ' NE2' HD21 ' B' ' 26' ' ' LEU . 7.9 tt0 -93.09 132.59 37.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.401 0.706 . . . . 61.42 110.359 179.935 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.75 HG22 ' HG3' ' A' ' 8' ' ' LYS . 17.9 t -120.94 127.03 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 70.04 109.28 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.722 HG12 ' HA ' ' B' ' 18' ' ' VAL . 21.5 m -137.38 164.28 29.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 75.11 109.331 179.956 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.9 OUTLIER -116.62 159.94 21.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 71.53 109.34 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.505 ' HA ' HG12 ' B' ' 16' ' ' VAL . 42.9 t -106.2 86.17 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 73.25 109.325 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.01 -41.26 99.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 73.02 109.286 -179.932 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.3 116.31 8.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 73.32 110.288 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -65.16 150.66 47.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 72.33 110.314 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.95 -166.34 10.67 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.431 1.082 . . . . 53.45 111.059 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.44 40.87 2.3 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 110.937 -0.865 . . . . 71.34 110.937 -179.938 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.54 142.75 10.25 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 110.978 -0.849 . . . . 72.22 110.978 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.4 t -87.52 139.53 30.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 0.769 . . . . 53.15 110.358 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.754 HD21 ' NE2' ' B' ' 14' ' ' GLN . 5.7 mt -80.41 123.98 28.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 64.3 109.329 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -118.03 154.26 20.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 75.03 109.335 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.2 t -160.06 131.08 5.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 74.42 108.318 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 75.2 m 59.99 41.11 17.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 63.41 108.3 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.54 26.6 57.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.548 1.155 . . . . 73.41 111.06 -179.912 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.482 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 26.8 tt0 -128.74 161.46 29.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 0.761 . . . . 73.54 110.283 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.482 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 3.0 p-10 -89.65 104.71 17.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 34.35 109.307 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.57 ' HE1' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -42.88 135.33 3.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 73.45 110.979 179.954 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.468 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.6 t -91.59 164.22 2.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 65.32 109.231 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.548 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.82 141.65 39.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 61.24 109.218 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.439 ' HG3' HG12 ' A' ' 6' ' ' VAL . 4.5 mm100 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 73.43 110.343 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 110.954 -0.858 . . . . 71.41 110.954 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -79.4 156.46 27.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 0.751 . . . . 75.1 109.245 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.41 HG12 ' HB2' ' B' ' 36' ' ' GLN . 1.0 OUTLIER -126.96 147.52 31.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 75.44 109.299 -179.986 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.547 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -135.46 128.22 31.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 63.02 111.058 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.904 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.6 OUTLIER -123.95 148.51 46.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.454 1.096 . . . . 75.45 109.31 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.412 ' O ' ' HD2' ' B' ' 8' ' ' LYS . 12.6 t -92.5 170.09 10.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 55.33 108.265 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 -113.65 -3.56 13.57 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.495 1.122 . . . . 71.3 110.372 179.924 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 1.008 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -118.06 -73.94 0.62 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 63.24 109.326 179.935 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 30.4 p -64.41 -14.75 58.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 63.31 108.296 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.66 38.95 59.86 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.581 1.176 . . . . 64.25 111.015 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.754 ' NE2' HD21 ' A' ' 26' ' ' LEU . 3.4 tt0 -86.9 141.54 28.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 0.788 . . . . 75.55 110.32 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.904 HG22 ' CG ' ' B' ' 8' ' ' LYS . 23.3 t -116.04 131.95 66.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 73.43 109.315 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.805 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.6 m -143.36 164.61 15.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 72.34 109.277 179.944 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.604 ' HG2' ' N ' ' B' ' 18' ' ' VAL . 7.9 tttp -124.52 156.01 38.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 75.33 109.241 -179.944 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.722 ' HA ' HG12 ' A' ' 16' ' ' VAL . 64.6 t -100.38 83.77 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.582 1.176 . . . . 70.34 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tt -59.03 -45.79 89.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 74.21 109.19 -179.915 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.412 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -138.15 126.5 23.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 65.35 110.309 -179.984 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.401 ' O ' ' O ' ' B' ' 20' ' ' GLU . 4.2 mt-10 -42.43 165.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 74.12 110.252 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.438 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -159.99 137.41 5.05 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.484 1.115 . . . . 53.12 111.024 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.58 46.81 3.52 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.97 -0.852 . . . . 72.34 110.97 -179.957 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -141.12 -153.28 5.92 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.017 -0.833 . . . . 53.45 111.017 179.965 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.449 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 8.8 m -128.67 153.15 47.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 0.788 . . . . 74.32 110.381 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.478 HD21 ' NE2' ' A' ' 14' ' ' GLN . 66.4 mt -105.23 83.25 1.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 73.1 109.341 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.411 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.3 t -79.48 156.77 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 61.02 109.321 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.44 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.1 p -168.97 135.85 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 64.34 108.345 -179.925 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 1.008 ' SG ' HD12 ' B' ' 11' ' ' LEU . 19.8 p 47.49 64.06 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 62.12 108.28 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 39.78 36.03 0.7 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.456 1.097 . . . . 64.22 111.028 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.564 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -143.11 -164.79 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 0.804 . . . . 71.32 110.283 -179.98 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.7 OUTLIER -129.68 103.7 7.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 74.34 109.271 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.805 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.43 142.06 1.22 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 65.32 110.959 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -89.54 162.27 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 65.04 109.299 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.547 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -106.6 125.64 51.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.093 . . . . 74.21 109.315 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.436 ' CD ' ' HB2' ' B' ' 8' ' ' LYS . 4.9 mm100 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.549 1.156 . . . . 72.25 110.304 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 61.3 tt0 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.322 -0.251 . . . . 74.34 110.322 . . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.95 -0.52 60.65 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.459 1.099 . . . . 74.43 111.057 -179.94 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -97.29 152.3 19.02 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 72.51 109.311 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.6 t -117.61 146.68 21.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 60.33 109.308 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.584 ' O ' ' HE1' ' A' ' 33' ' ' MET . 6.3 m-85 -127.56 140.23 52.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.416 1.072 . . . . 73.3 110.999 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG3' HG22 ' A' ' 15' ' ' VAL . 66.2 tttt -120.11 129.45 54.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 62.33 109.38 179.933 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.438 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 54.1 t -50.94 -32.31 20.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 65.13 108.295 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.438 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.1 mm-40 69.45 6.02 5.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 75.42 110.298 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.514 HD11 ' OE1' ' A' ' 31' ' ' GLU . 28.6 mt -123.37 -82.42 0.65 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.602 1.189 . . . . 63.31 109.252 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.0 p -58.94 -43.9 91.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 71.33 108.301 -179.959 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.86 27.49 3.22 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.564 1.165 . . . . 65.51 110.978 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.484 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.7 tt0 -90.8 136.57 32.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 0.79 . . . . 75.02 110.293 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.626 HG22 ' HG3' ' A' ' 8' ' ' LYS . 87.0 t -123.82 132.86 70.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 72.53 109.342 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.613 HG22 ' HE1' ' A' ' 33' ' ' MET . 16.3 m -137.46 163.44 31.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 72.13 109.321 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.608 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -115.47 152.21 33.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 74.41 109.341 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.77 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.9 t -96.15 88.38 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 65.55 109.286 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.588 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 5.8 tp -68.65 -42.17 78.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 75.23 109.336 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -149.98 107.23 3.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 74.2 110.339 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -68.15 151.62 46.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 75.3 110.316 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.42 -158.23 7.5 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.538 1.149 . . . . 62.13 110.934 -179.889 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.72 52.66 1.48 Allowed Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.024 -0.83 . . . . 51.31 111.024 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.23 171.31 31.52 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.005 -0.838 . . . . 71.52 111.005 179.973 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -121.27 142.86 49.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.469 0.746 . . . . 60.51 110.395 -179.996 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mt -76.28 113.52 13.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 65.1 109.321 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -113.2 142.32 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 54.22 109.293 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.7 t -159.6 127.23 4.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 44.33 108.275 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.414 ' C ' ' N ' ' A' ' 31' ' ' GLU . 51.6 m 56.64 56.59 5.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 72.15 108.232 179.947 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 43.29 25.66 0.47 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.556 1.16 . . . . 75.51 110.972 179.892 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.514 ' OE1' HD11 ' A' ' 11' ' ' LEU . 12.2 tt0 -128.04 146.37 50.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 0.749 . . . . 72.02 110.317 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 33' ' ' MET . 0.6 OUTLIER -80.97 98.54 7.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 74.41 109.316 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.613 ' HE1' HG22 ' A' ' 16' ' ' VAL . 9.6 mtp -31.14 126.43 0.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 75.03 110.963 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.427 HG21 ' HG3' ' A' ' 10' ' ' GLU . 10.1 t -79.61 163.06 3.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 73.23 109.278 -179.984 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.569 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.66 135.6 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 73.43 109.304 -179.959 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 73.04 110.31 -179.97 . . . . . . . . 0 0 . 1 . 023 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 111.011 -0.836 . . . . 72.43 111.011 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -88.79 161.27 16.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 0.762 . . . . 62.23 109.315 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.446 HG12 ' HG3' ' B' ' 36' ' ' GLN . 5.1 t -123.18 136.98 58.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.573 1.171 . . . . 60.11 109.345 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.62 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.7 m-85 -122.65 135.64 54.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 74.33 111.007 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.918 ' HB2' HG22 ' B' ' 15' ' ' VAL . 1.5 tttt -131.96 154.16 49.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.581 1.176 . . . . 64.52 109.326 179.911 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 36.5 t -104.12 167.61 9.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 61.32 108.304 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 79.2 mm-40 -108.3 -20.88 12.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 72.42 110.264 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.873 HD12 ' SG ' ' B' ' 29' ' ' CYS . 1.0 OUTLIER -90.52 -76.78 0.42 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 70.2 109.308 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 8.5 p -63.88 -28.35 69.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 54.42 108.353 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.79 28.53 70.61 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.488 1.118 . . . . 52.23 111.015 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.492 ' HG2' ' N ' ' B' ' 15' ' ' VAL . 0.9 OUTLIER -83.38 140.85 32.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 52.21 110.315 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.918 HG22 ' HB2' ' B' ' 8' ' ' LYS . 96.9 t -123.56 135.43 63.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 51.41 109.343 179.974 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.77 HG12 ' HA ' ' A' ' 18' ' ' VAL . 14.2 m -141.71 165.52 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 33.2 109.219 -179.944 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.544 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.1 ttmt -112.35 160.08 18.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 71.53 109.272 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.582 ' HA ' HG12 ' A' ' 16' ' ' VAL . 77.6 t -105.54 85.58 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 61.32 109.264 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.42 -41.64 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 50.33 109.302 179.956 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.409 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 2.5 tp10 -136.88 118.75 15.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 63.45 110.235 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 80.4 mt-10 -43.19 157.18 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 63.14 110.29 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.484 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.15 -162.85 11.29 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.449 1.093 . . . . 75.42 111.036 -179.967 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.14 -43.83 0.11 Allowed Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.979 -0.848 . . . . 72.45 110.979 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.93 -147.73 0.65 Allowed Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.979 -0.848 . . . . 22.44 110.979 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.615 HG21 ' OD2' ' B' ' 32' ' ' ASP . 1.8 m -123.94 148.98 46.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 0.784 . . . . 62.54 110.378 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 43.6 mt -94.8 87.17 4.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 73.23 109.289 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.409 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.1 t -79.84 158.47 4.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 75.34 109.265 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.441 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 16.5 p -169.65 137.26 1.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 75.3 108.357 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.873 ' SG ' HD12 ' B' ' 11' ' ' LEU . 21.9 p 46.78 65.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 75.54 108.293 -179.965 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.0 32.44 0.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.517 1.136 . . . . 72.21 111.045 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.687 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -139.84 -161.18 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 64.34 110.313 -179.926 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.615 ' OD2' HG21 ' B' ' 25' ' ' THR . 2.9 t0 -131.52 107.01 8.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 55.22 109.255 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.508 ' HE2' ' HB3' ' B' ' 33' ' ' MET . 0.4 OUTLIER -40.08 158.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 65.21 111.006 179.919 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.2 t -106.68 156.54 7.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 53.32 109.28 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.62 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.79 141.6 42.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 53.41 109.267 -179.997 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.446 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.3 mm100 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 70.52 110.316 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.447 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 34.1 tt0 . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 110.232 -0.284 . . . . 70.3 110.232 . . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.447 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.15 4.21 66.9 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.491 1.119 . . . . 73.11 110.969 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -96.48 151.36 19.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 0.75 . . . . 60.54 109.287 -179.945 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.89 145.66 22.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.442 1.089 . . . . 74.22 109.291 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.805 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -130.91 126.87 37.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 74.4 111.043 179.97 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.795 ' HG3' HG22 ' A' ' 15' ' ' VAL . 56.8 tttt -111.14 138.74 47.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 71.44 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.418 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 52.6 t -59.17 -28.76 66.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.532 1.145 . . . . 64.35 108.331 179.931 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 10.6 mm-40 66.3 7.01 4.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 74.52 110.268 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.521 HD11 ' OE1' ' A' ' 31' ' ' GLU . 26.8 mt -125.2 -84.8 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 65.43 109.288 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.0 p -57.6 -39.99 78.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 75.31 108.321 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.24 29.16 3.55 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.483 1.114 . . . . 64.01 110.923 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -88.08 131.78 34.54 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 0.735 . . . . 71.31 110.254 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.795 HG22 ' HG3' ' A' ' 8' ' ' LYS . 68.1 t -120.01 128.99 75.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.506 1.129 . . . . 73.5 109.239 -179.963 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.712 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.5 m -137.91 163.67 29.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 75.52 109.317 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.584 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 9.6 tttt -116.79 151.36 36.65 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.521 1.138 . . . . 73.31 109.284 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.804 ' HA ' HG12 ' B' ' 16' ' ' VAL . 44.2 t -97.45 86.89 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 74.35 109.324 179.96 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.472 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -68.43 -42.28 79.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 64.53 109.334 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -138.74 106.69 5.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 71.14 110.29 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -60.67 147.72 41.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 74.14 110.235 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.11 -147.39 7.04 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 65.15 111.023 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.22 -49.03 0.95 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 111.001 -0.839 . . . . 43.31 111.001 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.95 162.44 52.8 Favored Glycine 0 CA--C 1.529 0.944 0 N-CA-C 111.077 -0.809 . . . . 71.41 111.077 179.922 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.3 t -96.96 152.32 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 0.735 . . . . 71.12 110.402 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 1.0 OUTLIER -81.0 125.52 30.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 1.066 . . . . 73.14 109.316 179.928 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.5 t -115.51 149.15 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 75.1 109.276 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.6 t -157.36 130.32 7.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 73.11 108.252 -179.968 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.7 m 57.46 47.16 16.81 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 72.21 108.317 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 51.12 30.03 22.8 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.544 1.152 . . . . 73.22 110.985 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.521 ' OE1' HD11 ' A' ' 11' ' ' LEU . 13.9 tt0 -132.56 152.36 51.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 0.799 . . . . 61.12 110.302 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -81.8 103.26 11.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 75.33 109.376 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.606 ' HE3' HG22 ' A' ' 16' ' ' VAL . 35.6 mtp -42.4 126.26 3.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.499 1.124 . . . . 73.21 110.953 -179.944 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.415 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 4.7 t -85.24 164.73 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 74.41 109.276 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.805 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -124.43 140.33 53.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 75.53 109.328 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.131 . . . . 73.32 110.348 179.954 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 111.037 -0.825 . . . . 65.42 111.037 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -87.87 146.63 25.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 61.22 109.326 179.967 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.96 138.34 48.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 65.32 109.255 -179.944 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 7.3 m-85 -126.03 142.74 51.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 70.02 111.043 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.658 ' HD3' ' O ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -138.3 150.3 46.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 72.14 109.301 -179.974 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.658 ' O ' ' HD3' ' B' ' 8' ' ' LYS . 15.3 t -97.07 158.45 15.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 70.33 108.333 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -108.87 13.52 24.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 74.14 110.34 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.687 HD23 ' SG ' ' B' ' 29' ' ' CYS . 6.7 tp -131.71 -72.74 0.53 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 75.44 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.41 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 25.4 p -66.82 -18.43 65.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 72.43 108.336 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.41 44.69 97.71 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.115 . . . . 72.03 110.968 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.468 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.2 tt0 -99.92 134.27 43.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 0.737 . . . . 73.11 110.267 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.529 HG22 ' HB2' ' B' ' 8' ' ' LYS . 13.5 t -121.14 130.9 74.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 52.23 109.276 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 1.098 HG22 ' HE3' ' B' ' 33' ' ' MET . 27.3 m -140.7 163.85 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 72.41 109.329 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -111.35 158.45 19.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 51.43 109.336 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.712 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.2 t -109.01 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.45 1.094 . . . . 62.25 109.309 179.941 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.0 -41.49 86.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.407 1.067 . . . . 74.04 109.29 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.85 119.77 13.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 74.32 110.252 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -64.65 157.8 26.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 75.14 110.232 -179.948 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -152.95 160.65 29.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 70.33 111.033 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.06 53.63 4.49 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.969 -0.852 . . . . 72.11 110.969 -179.945 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -136.24 -164.22 10.16 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.959 -0.856 . . . . 73.43 110.959 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -123.06 149.5 44.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 0.757 . . . . 72.41 110.492 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 26.1 mt -101.1 76.76 1.76 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 70.14 109.363 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -80.93 154.33 4.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.526 1.141 . . . . 44.11 109.192 -179.922 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.545 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 16.6 p -165.36 137.35 4.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 44.45 108.305 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.687 ' SG ' HD23 ' B' ' 11' ' ' LEU . 23.4 p 46.41 67.69 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 1.08 . . . . 72.32 108.335 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.417 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.11 34.46 0.08 OUTLIER Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.504 1.128 . . . . 62.05 111.023 -179.916 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.49 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.9 -161.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 0.727 . . . . 72.32 110.283 179.945 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 26.9 t70 -133.38 106.32 7.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.569 1.168 . . . . 70.25 109.299 -179.941 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 33' ' ' MET . . . . . 1.098 ' HE3' HG22 ' B' ' 16' ' ' VAL . 0.8 OUTLIER -45.32 163.06 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 74.25 111.014 179.991 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 4.4 t -109.74 164.03 6.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 63.24 109.302 179.899 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -116.31 135.81 53.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 73.12 109.287 179.992 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.555 ' NE2' ' CG ' ' B' ' 8' ' ' LYS . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 71.12 110.364 179.966 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.415 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 66.5 tt0 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.313 -0.254 . . . . 63.43 110.313 . . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.415 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 89.8 0.58 78.19 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.474 1.109 . . . . 73.22 110.964 179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -98.01 148.58 23.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 0.744 . . . . 55.32 109.321 179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.444 HG13 ' O ' ' A' ' 16' ' ' VAL . 27.4 t -113.06 142.63 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 70.43 109.308 -179.995 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 8.8 m-85 -126.11 138.43 53.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 75.21 110.968 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.6 ' HG3' HG22 ' A' ' 15' ' ' VAL . 2.6 tttt -113.48 156.43 23.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 64.05 109.365 179.921 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.8 t -78.53 -23.81 46.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.068 . . . . 54.24 108.303 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 61.94 10.94 3.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.108 . . . . 63.12 110.258 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 36.6 mt -131.24 -85.76 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 74.3 109.35 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -60.76 -28.09 68.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 72.12 108.271 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.8 34.15 5.84 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.481 1.113 . . . . 72.33 111.011 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.611 ' NE2' HD21 ' B' ' 26' ' ' LEU . 4.9 tt0 -87.02 133.12 33.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 51.54 110.261 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.6 HG22 ' HG3' ' A' ' 8' ' ' LYS . 50.4 t -119.97 128.46 75.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 74.21 109.261 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.4 m -138.78 164.68 25.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 74.41 109.314 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.427 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -118.0 165.01 14.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 63.43 109.306 179.953 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.505 ' HA ' HG12 ' B' ' 16' ' ' VAL . 75.9 t -109.26 89.31 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 71.41 109.342 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.407 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -70.06 -41.37 74.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 73.0 109.302 -179.951 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -144.2 104.23 4.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.595 1.184 . . . . 71.3 110.289 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -62.01 148.26 44.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 73.14 110.33 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.67 -168.28 11.34 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.447 1.092 . . . . 61.23 110.984 -179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -97.91 44.93 1.75 Allowed Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.019 -0.832 . . . . 32.14 111.019 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.1 143.68 11.91 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.943 -0.863 . . . . 74.53 110.943 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.9 t -92.42 136.4 33.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 0.792 . . . . 52.22 110.426 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.402 ' O ' ' HB2' ' A' ' 33' ' ' MET . 7.3 mt -77.75 123.97 27.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 74.5 109.289 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.4 ' HB ' ' HB ' ' B' ' 27' ' ' VAL . 2.4 t -118.43 149.95 20.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.102 . . . . 63.51 109.308 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 17.2 t -157.06 131.4 8.52 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.5 1.125 . . . . 70.22 108.34 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 74.4 m 59.16 46.06 13.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 65.33 108.275 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.35 26.59 37.51 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.52 1.137 . . . . 62.33 111.053 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 34.0 tt0 -128.67 162.03 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 0.755 . . . . 74.02 110.296 179.967 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.488 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 m-20 -92.34 100.8 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 74.02 109.326 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.577 ' CE ' HG22 ' A' ' 16' ' ' VAL . 21.4 mtp -37.35 127.92 1.03 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 71.21 110.985 -179.922 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 11.1 t -82.67 161.31 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 72.54 109.329 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 13.8 tmtt? -104.2 143.51 32.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.123 . . . . 74.31 109.263 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.0 mm100 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 71.33 110.296 179.976 . . . . . . . . 0 0 . 1 . 025 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.416 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.084 0 N-CA-C 110.991 -0.844 . . . . 62.44 110.991 . . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.649 ' O ' HG23 ' B' ' 18' ' ' VAL . 0.0 OUTLIER -105.17 128.85 53.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 0.783 . . . . 75.53 109.294 -179.994 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 19.2 t -102.57 133.06 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.32 109.27 -179.966 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.596 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.8 m-85 -121.57 133.67 55.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 73.14 111.02 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.437 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 75.2 tttt -129.89 147.05 51.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 72.53 109.328 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.464 ' CB ' ' HG ' ' B' ' 12' ' ' CYS . 5.5 t -90.27 169.57 11.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 45.34 108.263 -179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -118.48 5.18 11.72 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.085 . . . . 65.15 110.226 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 2.2 tp -128.63 -65.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 73.51 109.275 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.464 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 14.3 p -71.11 -11.42 60.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 75.24 108.264 -179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.03 48.72 45.23 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.528 1.143 . . . . 44.12 111.079 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.437 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.7 tt0 -103.89 131.12 51.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 73.52 110.362 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.402 HG22 ' HG3' ' B' ' 8' ' ' LYS . 18.3 t -113.57 134.82 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 42.44 109.274 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.707 HG21 ' HE1' ' B' ' 33' ' ' MET . 16.8 m -143.47 162.36 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.56 1.163 . . . . 64.34 109.318 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.608 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -115.78 159.14 21.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 60.15 109.212 -179.924 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' A' ' 16' ' ' VAL . 60.2 t -112.63 86.45 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 72.21 109.294 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.53 -41.56 96.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 71.21 109.289 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.404 ' O ' ' O ' ' B' ' 21' ' ' GLU . 5.6 mt-10 -136.28 125.42 24.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 73.22 110.279 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.47 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 57.0 tt0 -40.01 160.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.534 1.146 . . . . 73.4 110.334 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.47 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -136.85 138.81 10.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.47 1.106 . . . . 31.23 111.0 179.975 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.15 38.86 3.14 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.947 -0.861 . . . . 71.54 110.947 -179.953 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -147.2 -144.05 3.95 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.031 -0.828 . . . . 51.21 111.031 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -128.93 149.16 50.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 0.749 . . . . 71.31 110.375 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.611 HD21 ' NE2' ' A' ' 14' ' ' GLN . 24.9 mt -95.15 81.09 3.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 73.25 109.31 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.439 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.4 t -82.06 154.2 4.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 53.42 109.287 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.447 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.9 p -165.62 135.12 3.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 71.23 108.234 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.474 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.3 p 47.81 67.09 0.88 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.102 . . . . 71.32 108.329 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.58 31.39 0.08 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.596 1.185 . . . . 52.43 110.999 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.439 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -135.71 -162.14 1.23 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.591 0.818 . . . . 74.45 110.267 179.939 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.69 102.28 5.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 71.14 109.271 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.707 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -42.08 150.65 0.12 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 75.4 111.069 179.99 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.4 t -97.8 157.96 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.085 . . . . 74.23 109.327 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.596 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.14 140.75 43.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 55.22 109.317 179.992 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 74.0 110.279 179.993 . . . . . . . . 0 0 . 1 . 026 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.439 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 37.1 tt0 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.298 -0.26 . . . . 74.53 110.298 . . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.07 -3.5 51.78 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.493 1.121 . . . . 70.51 111.072 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -91.3 153.38 19.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 74.23 109.267 -179.982 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -120.69 139.84 46.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 32.25 109.275 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 12.0 m-85 -124.39 136.48 54.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 71.24 110.988 -179.987 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.562 ' HG3' HG22 ' A' ' 15' ' ' VAL . 36.1 tttt -123.36 137.02 54.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 71.32 109.282 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.5 t -72.16 152.31 42.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 72.11 108.312 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.518 ' O ' HD23 ' A' ' 11' ' ' LEU . 10.2 mm-40 -105.12 15.24 27.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 71.43 110.357 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.518 HD23 ' O ' ' A' ' 10' ' ' GLU . 4.3 mt -119.87 -81.21 0.63 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 73.21 109.358 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.4 p -67.65 -53.9 24.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.568 1.167 . . . . 61.3 108.298 179.959 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.11 25.99 2.85 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.473 1.108 . . . . 50.11 110.985 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.611 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.8 OUTLIER -76.4 137.74 39.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 0.745 . . . . 71.13 110.357 179.984 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.562 HG22 ' HG3' ' A' ' 8' ' ' LYS . 37.0 t -117.66 138.28 48.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.118 . . . . 74.4 109.3 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.611 HG13 ' OE1' ' A' ' 14' ' ' GLN . 13.0 m -143.6 163.62 15.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 73.14 109.26 -179.923 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.528 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.0 ttmt -114.6 163.61 15.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.404 1.065 . . . . 72.5 109.361 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.49 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 72.4 t -106.48 88.41 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 70.43 109.278 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -69.27 -42.65 75.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 70.01 109.304 179.933 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.43 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 9.4 tp10 -138.64 126.78 22.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 51.35 110.299 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -47.86 156.04 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 65.43 110.331 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.52 ' N ' ' NE2' ' B' ' 14' ' ' GLN . . . -125.14 -167.71 12.62 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.45 1.094 . . . . 54.11 110.985 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -114.02 -48.27 0.58 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.992 -0.843 . . . . 31.23 110.992 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -89.85 -172.94 45.31 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.993 -0.843 . . . . 63.11 110.993 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.7 t -97.42 150.43 21.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 0.738 . . . . 53.44 110.47 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.402 ' HB3' ' HE2' ' A' ' 33' ' ' MET . 61.6 mt -83.11 118.47 23.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 75.22 109.338 179.945 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.974 HG13 ' O ' ' A' ' 31' ' ' GLU . 45.2 t -109.86 140.76 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 63.2 109.298 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' CYS . 48.1 t -140.47 133.26 29.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 62.22 108.241 179.978 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.489 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 21.3 p 39.81 78.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 72.21 108.271 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.445 ' C ' ' O ' ' A' ' 29' ' ' CYS . . . 33.13 41.49 0.13 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.487 1.117 . . . . 72.42 111.087 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.974 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -144.21 -173.63 4.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 0.788 . . . . 74.24 110.265 -179.994 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.636 ' OD1' HG22 ' A' ' 27' ' ' VAL . 0.1 OUTLIER -126.08 117.26 22.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 70.22 109.304 -179.956 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.51 ' CE ' HG21 ' A' ' 16' ' ' VAL . 6.7 mtm -56.32 145.92 25.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 73.23 110.956 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.469 HG21 ' HG3' ' A' ' 10' ' ' GLU . 5.5 t -103.12 163.37 3.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.535 1.147 . . . . 75.12 109.279 179.963 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.19 131.25 54.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 64.11 109.301 179.938 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 61.12 110.307 179.975 . . . . . . . . 0 0 . 1 . 026 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.99 -0.844 . . . . 64.11 110.99 . . . . . . . . . 0 0 . 1 . 026 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -95.72 147.22 23.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 65.25 109.283 179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.568 HG22 ' HG3' ' B' ' 17' ' ' LYS . 8.3 t -112.68 142.22 25.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 62.33 109.27 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.594 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.2 m-85 -128.25 132.23 48.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 75.43 111.016 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.425 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 10.4 tttt -129.11 150.96 50.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.149 . . . . 62.3 109.27 -179.937 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 32.0 t -97.61 168.08 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 70.03 108.322 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 81.6 mm-40 -108.56 -18.2 13.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 72.22 110.285 -179.954 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.894 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.5 OUTLIER -95.51 -77.2 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.558 1.161 . . . . 73.3 109.234 -179.932 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.7 p -61.21 -29.86 70.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.082 . . . . 71.0 108.259 -179.974 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 71.8 27.98 69.79 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.491 1.119 . . . . 74.51 110.999 -179.935 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.52 ' NE2' ' N ' ' A' ' 22' ' ' GLY . 1.9 tt0 -82.07 142.13 32.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 0.751 . . . . 72.02 110.377 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.444 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 41.3 t -119.29 136.6 55.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.2 109.346 -179.975 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.558 HG22 ' SD ' ' B' ' 33' ' ' MET . 18.8 m -143.38 161.88 16.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.439 1.087 . . . . 61.51 109.297 179.971 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.568 ' HG3' HG22 ' B' ' 6' ' ' VAL . 3.1 tttt -113.03 166.08 11.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 73.31 109.328 -179.981 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.493 ' HA ' HG12 ' A' ' 16' ' ' VAL . 86.7 t -109.63 89.09 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 73.12 109.308 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.32 -41.2 77.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 63.44 109.336 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.407 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 16.6 tp10 -138.82 119.33 13.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 71.44 110.285 179.951 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 46.8 mt-10 -41.55 150.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 74.44 110.218 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.453 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.26 -160.77 10.97 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 71.43 110.967 179.969 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -131.79 -49.14 0.1 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.002 -0.839 . . . . 63.24 111.002 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.36 -158.4 5.91 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.008 -0.837 . . . . 33.15 111.008 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.456 HG21 ' OD2' ' B' ' 32' ' ' ASP . 1.9 m -114.04 151.1 32.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 74.22 110.401 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 HE22 ' A' ' 14' ' ' GLN . 73.6 mt -89.52 89.43 7.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 61.11 109.313 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.436 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.3 t -79.12 153.22 4.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 45.33 109.316 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.464 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 21.5 p -167.09 138.16 3.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 61.13 108.285 -179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.894 ' SG ' HD12 ' B' ' 11' ' ' LEU . 23.7 p 47.73 62.3 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 75.13 108.259 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 41.11 35.16 1.0 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 54.31 110.973 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.771 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -141.51 -163.19 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 52.24 110.316 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.456 ' OD2' HG21 ' B' ' 25' ' ' THR . 1.0 OUTLIER -132.58 101.27 5.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 60.4 109.301 -179.978 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.558 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -38.3 151.11 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 74.34 111.039 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.7 t -98.26 160.82 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 73.14 109.254 -179.946 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.594 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.59 143.34 39.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 72.2 109.265 179.978 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.55 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.4 mm100 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 74.33 110.275 179.972 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.422 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 33.9 tt0 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.351 -0.24 . . . . 63.43 110.351 . . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.422 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 83.46 9.73 83.03 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.533 1.146 . . . . 71.04 111.002 179.965 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -101.52 149.94 23.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 74.12 109.268 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.14 137.59 49.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 72.23 109.335 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.59 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -125.05 135.59 52.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 71.23 110.977 -179.964 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.725 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.8 ttpt -110.06 164.21 12.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 71.52 109.313 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.4 t -83.23 -25.49 31.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.596 1.185 . . . . 75.31 108.322 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 65.1 12.12 7.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 75.15 110.307 179.971 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.402 ' HG ' ' OE1' ' A' ' 31' ' ' GLU . 18.1 mt -133.29 -86.26 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.579 1.175 . . . . 74.42 109.256 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.6 p -56.01 -40.34 73.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 55.21 108.323 -179.956 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.19 35.52 2.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.583 1.177 . . . . 35.44 110.965 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.433 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 2.7 tt0 -96.05 131.98 41.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 0.731 . . . . 54.33 110.312 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.725 HG22 ' HG3' ' A' ' 8' ' ' LYS . 46.7 t -120.81 132.85 69.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.14 . . . . 64.04 109.316 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.658 HG12 ' HA ' ' B' ' 18' ' ' VAL . 14.6 m -140.03 164.32 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 71.43 109.323 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.622 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.0 ttpt -115.67 151.86 34.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 74.31 109.265 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.747 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.9 t -100.2 85.86 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 75.53 109.327 179.963 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.571 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 40.7 tp -68.12 -43.38 78.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 73.34 109.23 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -135.48 120.89 19.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 73.32 110.358 -179.955 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -66.15 155.05 38.04 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.494 1.121 . . . . 74.44 110.297 -179.939 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.2 178.49 20.79 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 72.43 110.959 -179.893 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.64 45.72 1.83 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.0 -0.84 . . . . 54.21 111.0 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.85 152.24 23.8 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.986 -0.845 . . . . 74.4 110.986 179.953 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -92.33 142.36 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 0.783 . . . . 74.55 110.412 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.71 ' HB3' ' HE2' ' A' ' 33' ' ' MET . 10.7 mt -78.91 121.39 24.81 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 61.12 109.278 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.47 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 6.3 t -116.38 150.62 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 43.15 109.286 179.955 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.3 t -161.67 129.15 4.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 74.32 108.291 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.4 m 57.85 47.73 14.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 75.25 108.31 -179.964 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.97 28.74 18.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.519 1.137 . . . . 54.41 111.003 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.527 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.3 tt0 -131.47 151.97 51.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 63.31 110.286 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.527 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 47.1 m-20 -82.72 100.75 10.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 71.45 109.283 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.71 ' HE2' ' HB3' ' A' ' 26' ' ' LEU . 1.6 mtm -37.36 135.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 61.43 111.033 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.448 HG12 ' N ' ' A' ' 35' ' ' LYS . 20.4 t -93.77 166.01 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 73.33 109.291 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.59 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 140.64 46.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.093 . . . . 63.12 109.328 -179.969 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.8 mm100 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 74.11 110.311 179.986 . . . . . . . . 0 0 . 1 . 027 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.425 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.058 0 N-CA-C 110.976 -0.85 . . . . 63.25 110.976 . . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -92.87 147.7 22.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 0.792 . . . . 73.43 109.308 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.0 t -117.75 136.7 54.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 71.03 109.277 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.0 m-85 -121.51 138.37 54.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 64.22 111.016 179.976 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.472 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 21.1 tttt -131.39 151.09 51.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 72.44 109.339 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 6.4 t -92.84 173.88 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.479 1.112 . . . . 54.42 108.267 -179.925 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 73.9 mm-40 -121.43 5.37 10.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.589 1.181 . . . . 74.22 110.317 179.939 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 3.1 tp -129.88 -66.3 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.44 109.303 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -70.58 -11.61 61.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 71.54 108.315 179.934 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.68 47.69 51.86 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.495 1.122 . . . . 71.21 110.994 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.472 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -102.93 134.2 46.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 0.772 . . . . 72.35 110.272 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.431 HG22 ' CG ' ' B' ' 8' ' ' LYS . 37.8 t -118.83 130.93 72.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 74.54 109.265 179.951 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.791 HG21 ' HE1' ' B' ' 33' ' ' MET . 16.8 m -139.29 163.46 26.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 75.35 109.289 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.508 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -112.49 161.3 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 63.44 109.31 -179.986 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.658 ' HA ' HG12 ' A' ' 16' ' ' VAL . 99.2 t -107.98 86.2 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 75.35 109.269 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tt -67.8 -41.0 83.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.24 109.317 -180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.418 ' HA ' ' OE1' ' B' ' 20' ' ' GLU . 7.3 tp10 -137.29 117.08 13.11 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.086 . . . . 75.13 110.273 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 36.5 tt0 -44.18 155.59 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 42.51 110.262 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.49 176.14 19.29 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.485 1.115 . . . . 61.34 111.041 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -100.78 -47.53 1.62 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 111.008 -0.837 . . . . 63.21 111.008 -179.938 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.32 -147.86 1.0 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.045 -0.822 . . . . 43.24 111.045 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.6 m -124.3 156.34 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 0.779 . . . . 61.43 110.408 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 68.2 mt -88.68 89.32 7.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 70.54 109.303 -179.943 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.563 HG13 ' O ' ' B' ' 31' ' ' GLU . 6.7 t -79.73 148.34 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 63.3 109.331 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.445 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 15.8 p -160.55 134.47 7.06 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.427 1.079 . . . . 55.43 108.337 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.471 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.6 p 48.07 68.85 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 71.15 108.276 -179.943 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.91 31.0 0.04 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.458 1.099 . . . . 72.14 110.92 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.563 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -138.37 -166.6 2.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 0.771 . . . . 65.35 110.305 179.963 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -128.88 104.74 7.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 73.45 109.357 179.954 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.791 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -41.07 156.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 71.34 110.997 -179.944 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -104.93 163.69 4.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 53.04 109.323 -179.942 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.605 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.04 142.58 44.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 74.5 109.281 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 71.32 110.337 179.988 . . . . . . . . 0 0 . 1 . 028 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.409 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 32.1 tt0 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.256 -0.276 . . . . 72.34 110.256 . . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.87 -0.37 64.63 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.486 1.116 . . . . 75.04 110.99 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -98.98 145.18 27.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 0.786 . . . . 64.41 109.332 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.479 HG13 ' O ' ' A' ' 16' ' ' VAL . 40.4 t -103.89 145.56 12.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.467 1.105 . . . . 74.02 109.333 179.968 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.0 m-85 -128.8 135.08 48.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 75.14 111.06 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.631 ' HD2' HG22 ' A' ' 15' ' ' VAL . 8.0 tttt -109.46 156.99 19.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 65.54 109.279 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.406 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 45.3 t -79.68 -25.44 41.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 73.24 108.261 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.569 ' HG3' HG21 ' A' ' 34' ' ' VAL . 6.1 mm-40 63.23 10.13 4.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 73.53 110.286 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.418 HD11 ' HG3' ' A' ' 31' ' ' GLU . 18.8 mt -129.86 -86.24 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 54.44 109.357 179.921 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 31.6 p -59.8 -30.99 69.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 74.11 108.328 179.914 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.4 36.98 4.44 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.142 . . . . 71.24 110.987 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.409 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.1 tt0 -92.57 135.07 34.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 0.77 . . . . 74.13 110.271 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.631 HG22 ' HD2' ' A' ' 8' ' ' LYS . 31.9 t -119.88 131.41 72.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 70.02 109.309 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.673 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.0 m -139.57 163.32 25.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 72.15 109.33 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.567 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 7.6 tttp -117.28 153.32 33.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 72.32 109.314 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.79 ' HA ' HG12 ' B' ' 16' ' ' VAL . 76.2 t -99.23 86.97 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 74.45 109.278 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -42.85 82.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 61.01 109.25 -179.981 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -141.14 112.86 7.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 71.41 110.293 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -69.82 148.5 49.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 75.51 110.314 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.05 -171.65 12.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 72.12 111.022 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.44 40.8 2.91 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 110.968 -0.853 . . . . 42.54 110.968 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.28 173.3 26.61 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.946 -0.861 . . . . 63.21 110.946 -179.989 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -117.91 150.41 39.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 73.31 110.389 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.514 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 0.5 OUTLIER -83.14 125.31 31.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.463 1.102 . . . . 55.55 109.328 -179.973 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.486 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 7.5 t -119.96 146.91 24.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 75.31 109.299 -179.967 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -157.18 130.73 8.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.572 1.17 . . . . 73.34 108.311 179.925 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.1 m 57.27 46.14 19.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 73.43 108.34 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.72 30.89 36.74 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 72.13 111.017 -179.947 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.418 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -131.42 154.64 48.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 0.799 . . . . 73.1 110.314 179.976 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.38 99.23 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 71.45 109.274 -179.919 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.465 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 2.8 mtm -39.6 126.3 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.55 111.059 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.569 HG21 ' HG3' ' A' ' 10' ' ' GLU . 4.3 t -81.34 162.95 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 55.34 109.236 -179.925 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.33 144.02 38.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 62.42 109.3 179.991 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 71.44 110.301 179.964 . . . . . . . . 0 0 . 1 . 028 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.985 -0.846 . . . . 72.54 110.985 . . . . . . . . . 0 0 . 1 . 028 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 24.0 m-20 -95.93 147.96 23.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 0.741 . . . . 71.52 109.34 179.983 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.537 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.0 t -116.17 137.7 49.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 73.1 109.331 179.965 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.601 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.1 m-85 -126.39 136.75 53.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 63.03 111.004 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.775 ' HB2' HG22 ' B' ' 15' ' ' VAL . 18.0 tttt -131.45 152.31 50.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 75.32 109.273 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 11.3 t -94.09 169.94 9.89 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.533 1.145 . . . . 74.5 108.25 -179.954 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -115.5 4.48 14.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 72.21 110.317 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.493 HD23 ' SG ' ' B' ' 29' ' ' CYS . 4.8 tp -127.34 -71.01 0.69 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 73.55 109.266 -179.97 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.425 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.2 p -65.01 -14.7 61.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 33.43 108.305 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.78 40.66 81.02 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.51 1.131 . . . . 44.4 111.006 179.968 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.514 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.7 tt0 -96.41 131.2 43.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 0.78 . . . . 71.31 110.271 -179.94 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.775 HG22 ' HB2' ' B' ' 8' ' ' LYS . 46.5 t -119.97 128.91 75.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 74.43 109.304 179.946 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.79 HG12 ' HA ' ' A' ' 18' ' ' VAL . 16.9 m -138.77 164.49 25.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.501 1.126 . . . . 71.22 109.307 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.534 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.5 ttmp? -112.72 159.15 19.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.34 109.305 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.673 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.8 t -106.99 84.57 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.474 1.108 . . . . 71.03 109.306 -179.983 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.55 -40.29 92.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 62.14 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -141.05 121.89 14.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 74.43 110.328 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 41.4 tt0 -66.16 156.77 33.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 64.22 110.332 179.998 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.26 -156.09 7.75 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.577 1.173 . . . . 71.43 111.008 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -128.17 44.06 1.27 Allowed Glycine 0 CA--C 1.529 0.938 0 N-CA-C 111.017 -0.833 . . . . 15.31 111.017 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.01 -158.7 8.06 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.993 -0.843 . . . . 71.2 110.993 -179.971 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -120.4 152.63 37.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 72.14 110.409 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.409 HD21 ' NE2' ' A' ' 14' ' ' GLN . 57.7 mt -93.53 85.55 4.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 64.14 109.397 179.868 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.602 HG22 ' OD1' ' B' ' 32' ' ' ASP . 2.3 t -79.95 155.24 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 63.51 109.306 -179.955 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.431 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 18.3 p -165.13 136.03 3.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 74.24 108.312 179.989 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.493 ' SG ' HD23 ' B' ' 11' ' ' LEU . 22.1 p 46.05 68.42 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.423 1.077 . . . . 44.24 108.277 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.04 34.3 0.07 OUTLIER Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.488 1.118 . . . . 70.31 111.023 -179.994 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.26 -162.6 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 64.42 110.242 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.602 ' OD1' HG22 ' B' ' 27' ' ' VAL . 63.6 m-20 -130.28 105.72 8.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 51.45 109.249 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.621 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -43.32 160.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 63.12 110.992 179.943 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -108.47 164.62 5.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 72.5 109.321 -179.967 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.601 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.01 145.98 38.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 40.34 109.294 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.537 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.3 mm100 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 71.34 110.338 179.971 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.402 ' OE2' ' O ' ' A' ' 19' ' ' LEU . 30.7 tt0 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.275 -0.268 . . . . 65.31 110.275 . . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.87 -1.8 59.8 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.13 . . . . 44.45 110.988 179.963 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -94.66 156.09 16.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 0.777 . . . . 75.04 109.36 179.956 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.506 HG12 ' HG3' ' A' ' 36' ' ' GLN . 18.9 t -118.23 142.53 32.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.178 . . . . 70.42 109.293 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.583 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.5 m-85 -131.17 134.96 47.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 74.24 111.011 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.751 ' HG3' HG22 ' A' ' 15' ' ' VAL . 11.1 ttpt -110.06 165.69 11.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.432 1.082 . . . . 70.24 109.292 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.4 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 44.0 t -85.16 -27.0 26.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.2 108.311 179.973 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.529 ' HG3' HG21 ' A' ' 34' ' ' VAL . 8.7 mm-40 65.28 9.07 5.36 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.514 1.134 . . . . 74.14 110.252 -179.991 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.497 HD11 ' OE1' ' A' ' 31' ' ' GLU . 45.2 mt -129.43 -85.95 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 50.03 109.269 179.936 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.5 p -58.57 -31.1 67.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 64.31 108.322 -179.981 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.58 36.25 4.64 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.465 1.103 . . . . 62.3 111.014 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.625 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.6 OUTLIER -96.44 133.98 40.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 0.788 . . . . 64.12 110.294 -179.978 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.751 HG22 ' HG3' ' A' ' 8' ' ' LYS . 55.8 t -119.88 136.71 56.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.516 1.135 . . . . 71.45 109.355 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.716 HG21 ' HE1' ' A' ' 33' ' ' MET . 14.3 m -140.95 163.31 21.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 73.42 109.375 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.484 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.6 ttmm -113.85 165.61 12.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 61.0 109.253 -179.989 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.502 ' HA ' HG12 ' B' ' 16' ' ' VAL . 79.2 t -109.79 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 75.45 109.307 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.402 ' O ' ' OE2' ' A' ' 3' ' ' GLU . 0.0 OUTLIER -66.73 -42.13 86.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 74.02 109.285 -179.969 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -141.55 118.84 11.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 60.51 110.316 -179.962 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -44.21 159.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 75.41 110.309 179.997 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.452 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -139.91 172.88 23.19 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.5 1.125 . . . . 32.31 111.005 179.958 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.84 -47.17 4.01 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.962 -0.855 . . . . 51.43 110.962 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.69 176.4 53.75 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.936 -0.866 . . . . 70.13 110.936 -179.955 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -104.67 145.6 30.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 72.04 110.398 179.993 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.403 HD22 ' HE1' ' B' ' 33' ' ' MET . 7.5 mt -78.23 123.34 26.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 73.34 109.259 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.638 HG13 ' O ' ' A' ' 31' ' ' GLU . 46.2 t -118.78 145.26 25.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 75.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 14.0 t -149.85 129.79 13.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.563 1.164 . . . . 55.33 108.276 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 67.9 m 59.8 43.26 15.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 60.43 108.343 -179.991 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.68 26.8 54.11 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.533 1.146 . . . . 72.11 110.953 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.638 ' O ' HG13 ' A' ' 27' ' ' VAL . 29.7 tt0 -127.75 161.82 28.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 0.795 . . . . 70.0 110.279 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.472 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 24.1 t0 -89.55 103.02 15.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 74.12 109.334 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.716 ' HE1' HG21 ' A' ' 16' ' ' VAL . 29.4 mtp -42.01 130.33 3.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 72.33 110.983 -179.977 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.529 HG21 ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -86.78 164.39 2.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 64.4 109.298 -179.985 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.583 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.68 142.18 41.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.02 109.317 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.506 ' HG3' HG12 ' A' ' 6' ' ' VAL . 4.4 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 54.32 110.302 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.058 0 N-CA-C 110.998 -0.841 . . . . 74.4 110.998 . . . . . . . . . 0 0 . 1 . 029 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -88.18 158.41 18.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 71.3 109.344 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.491 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.6 t -124.73 138.26 54.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 70.44 109.262 179.992 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.581 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.6 m-85 -129.41 129.61 44.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 62.33 110.946 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.515 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 79.5 tttt -125.92 162.09 26.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 75.24 109.313 179.931 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 8.2 t -101.38 168.36 9.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 74.42 108.26 -179.941 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -117.68 11.71 13.75 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.475 1.11 . . . . 73.43 110.276 179.972 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.714 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.3 tp -133.81 -68.32 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 62.21 109.366 179.964 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 12' ' ' CYS . . . . . 0.424 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 19.1 p -68.14 -15.9 63.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 52.1 108.301 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.64 45.46 93.24 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.452 1.095 . . . . 51.13 111.007 179.947 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.515 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.9 tt0 -99.9 142.58 31.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 0.796 . . . . 73.44 110.32 -179.97 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.408 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 33.8 t -120.89 136.18 58.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.52 109.323 179.974 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.617 HG22 ' SD ' ' B' ' 33' ' ' MET . 17.4 m -144.34 161.43 14.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 52.31 109.317 179.96 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.467 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -110.95 166.48 11.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 73.25 109.267 -179.988 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.489 ' HA ' HG12 ' A' ' 16' ' ' VAL . 75.8 t -113.74 87.37 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 65.44 109.271 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.47 HD13 ' O ' ' B' ' 19' ' ' LEU . 0.3 OUTLIER -69.2 -38.89 78.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 64.31 109.29 179.943 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.408 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 3.2 tp10 -143.33 113.93 7.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 60.31 110.318 -179.992 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.408 ' N ' ' OE1' ' B' ' 20' ' ' GLU . 3.1 pt-20 -42.85 154.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 73.33 110.383 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.462 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -122.5 -160.11 10.81 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.458 1.099 . . . . 63.23 110.984 -179.956 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -123.58 -49.8 0.22 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.004 -0.838 . . . . 71.42 111.004 -179.993 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.77 -150.62 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.981 -0.848 . . . . 51.43 110.981 179.988 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -117.6 152.1 35.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 0.739 . . . . 73.1 110.373 -179.953 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 30.4 mt -87.92 90.08 8.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 73.33 109.269 179.991 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 4.3 t -83.47 157.3 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 64.35 109.291 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 11.6 p -174.74 130.25 0.33 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 73.31 108.285 179.98 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.714 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.8 p 47.97 63.33 2.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 72.14 108.293 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.53 36.37 0.42 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 74.05 111.044 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -146.81 139.93 25.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 0.802 . . . . 61.24 110.315 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -82.51 97.54 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 64.41 109.277 -179.968 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.617 ' SD ' HG22 ' B' ' 16' ' ' VAL . 7.4 ttm -39.46 127.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 63.02 111.026 179.953 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -81.12 157.98 4.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 73.43 109.332 179.951 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.581 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.89 146.78 29.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 70.43 109.219 -179.951 . . . . . . . . 3 3 . 1 . 029 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.491 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.7 mm100 . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 74.44 110.32 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.404 ' O ' ' CG ' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.402 ' HB2' ' O ' ' A' ' 1' ' ' ALA . 2.5 m-20 72.55 122.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 31.4 tt0 -48.28 145.69 3.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.416 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.26 -0.38 71.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.404 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.9 m-20 -96.99 149.41 21.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.545 HG12 ' HG3' ' A' ' 36' ' ' GLN . 9.7 t -118.3 138.17 49.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.549 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 7.3 m-85 -123.05 140.49 52.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.641 ' HG3' HG22 ' A' ' 15' ' ' VAL . 4.2 tttt -112.37 165.04 12.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.429 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 36.6 t -83.23 -28.91 28.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.544 ' HG3' HG21 ' A' ' 34' ' ' VAL . 1.3 mm-40 69.48 11.32 8.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.336 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.409 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 35.4 mt -133.57 -86.77 0.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.8 p -56.53 -38.78 72.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.58 33.19 3.17 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.566 1.166 . . . . 0.0 110.97 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.442 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 4.6 tt0 -90.58 131.98 35.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 0.802 . . . . 0.0 110.275 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.641 HG22 ' HG3' ' A' ' 8' ' ' LYS . 92.3 t -122.16 132.01 71.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.678 HG12 ' HA ' ' B' ' 18' ' ' VAL . 14.6 m -139.29 163.92 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.281 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.63 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.36 150.66 37.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.344 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.856 ' HA ' HG12 ' B' ' 16' ' ' VAL . 77.7 t -94.62 86.53 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.623 HD13 ' O ' ' A' ' 19' ' ' LEU . 2.0 tm? -65.19 -43.92 90.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -143.38 105.11 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.107 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.407 ' HA ' ' OE1' ' B' ' 14' ' ' GLN . 18.4 pt-20 -62.79 145.13 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.16 -169.44 11.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.28 45.28 2.43 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -139.92 166.99 25.53 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -115.05 139.09 50.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.388 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.689 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.9 mt -81.78 112.17 18.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.8 t -111.81 146.05 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t -155.38 130.61 9.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 108.315 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 60.9 m 54.79 52.76 11.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 108.323 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.99 31.67 5.81 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.506 1.129 . . . . 0.0 111.014 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.465 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 35.9 tt0 -133.09 157.1 46.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.465 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -90.79 102.45 15.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.158 . . . . 0.0 109.293 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.433 ' C ' ' O ' ' A' ' 32' ' ' ASP . 5.0 mtp -35.21 142.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.544 HG21 ' HG3' ' A' ' 10' ' ' GLU . 17.6 t -97.02 161.9 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 12.0 tmtt? -101.47 132.64 46.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.545 ' HG3' HG12 ' A' ' 6' ' ' VAL . 5.9 mm100 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.403 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 7.8 m120 -94.79 136.28 35.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 46.1 tt0 -52.72 138.71 28.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.7 15.7 74.96 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 27.3 m-20 -94.66 145.45 24.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.699 HG12 ' HG3' ' B' ' 36' ' ' GLN . 4.3 t -110.13 140.19 30.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.4 m-85 -126.31 135.68 51.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.987 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.82 ' HB2' HG22 ' B' ' 15' ' ' VAL . 12.9 tttt -132.1 151.37 51.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 35.9 t -99.42 166.88 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 108.307 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -108.62 -19.14 13.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.839 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.9 OUTLIER -91.2 -76.73 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 7.6 p -63.11 -36.51 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.95 24.82 54.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.689 ' NE2' HD21 ' A' ' 26' ' ' LEU . 8.8 tt0 -80.68 138.47 36.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 0.791 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.82 HG22 ' HB2' ' B' ' 8' ' ' LYS . 58.0 t -122.79 130.04 74.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.856 HG12 ' HA ' ' A' ' 18' ' ' VAL . 16.6 m -138.85 163.14 27.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 15.5 ttmt -108.77 159.82 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.678 ' HA ' HG12 ' A' ' 16' ' ' VAL . 57.1 t -105.72 85.9 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -41.95 91.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -142.17 113.85 7.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -60.55 151.81 27.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.278 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -145.34 162.65 28.2 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.534 1.146 . . . . 0.0 110.955 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.27 51.8 4.57 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.65 -176.31 18.55 Favored Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 6.1 m -116.88 147.61 42.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 0.764 . . . . 0.0 110.378 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 49.7 mt -96.48 85.25 3.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.428 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.2 t -77.84 155.69 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.488 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 22.3 p -167.53 137.3 2.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.287 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.839 ' SG ' HD12 ' B' ' 11' ' ' LEU . 24.9 p 47.5 65.73 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 108.32 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.66 33.85 0.15 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.652 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -140.89 -162.11 1.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 0.713 . . . . 0.0 110.325 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -131.68 105.29 7.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.464 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -39.53 156.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -103.19 162.62 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.06 142.45 41.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.699 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.0 mm100 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.309 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.273 -0.64 . . . . 74.31 109.273 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 41.3 m-20 -46.62 139.87 4.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 73.53 109.322 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 -60.36 144.0 51.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 51.51 110.256 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.73 25.42 38.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 75.14 110.988 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -100.39 148.78 24.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 0.753 . . . . 75.21 109.3 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -118.55 137.54 52.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.611 1.194 . . . . 74.14 109.368 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 14.5 m-85 -126.33 148.25 49.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 64.01 110.958 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.506 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 71.2 tttt -131.36 147.36 52.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 1.113 . . . . 55.43 109.306 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 11.7 t -78.8 168.71 19.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 61.11 108.323 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.468 ' CG ' HG21 ' A' ' 34' ' ' VAL . 8.4 mm-40 -115.32 18.79 15.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 55.21 110.245 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.7 HD23 ' HB3' ' A' ' 29' ' ' CYS . 9.8 tp -142.46 -71.09 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 75.53 109.264 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.413 ' SG ' ' HB3' ' A' ' 14' ' ' GLN . 19.9 p -71.32 -11.33 60.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 74.21 108.221 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.23 40.13 74.1 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.452 1.095 . . . . 51.31 110.962 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.506 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 3.5 tt0 -84.46 141.29 30.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 0.786 . . . . 75.34 110.286 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' ' HG3' ' A' ' 14' ' ' GLN . 46.0 t -112.96 133.73 57.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 62.33 109.291 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.624 HG21 ' HE3' ' A' ' 33' ' ' MET . 14.2 m -143.34 163.26 16.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.585 1.178 . . . . 52.11 109.271 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.437 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -116.68 167.92 10.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 62.32 109.29 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.471 ' HA ' HG12 ' B' ' 16' ' ' VAL . 34.8 t -120.29 89.1 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 74.11 109.34 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.62 -39.59 77.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 74.44 109.324 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.9 tp10 -141.64 113.14 7.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 71.34 110.322 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -53.22 154.04 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.134 . . . . 74.42 110.306 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.402 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -119.3 -162.15 11.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.475 1.109 . . . . 54.02 110.983 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.65 -41.98 3.74 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.056 -0.817 . . . . 53.23 111.056 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -96.59 -171.13 34.53 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 44.32 111.027 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.7 t -102.98 154.98 18.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 0.766 . . . . 74.33 110.406 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.7 mt -78.91 113.31 16.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.088 . . . . 63.1 109.317 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.595 HG13 ' O ' ' A' ' 31' ' ' GLU . 2.9 t -99.91 144.82 11.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 44.44 109.25 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.414 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 12.0 t -152.68 132.22 13.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 71.14 108.33 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.7 ' HB3' HD23 ' A' ' 11' ' ' LEU . 58.7 m 55.6 56.92 5.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 74.22 108.289 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 45.38 24.61 1.05 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 65.4 111.028 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.595 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.82 -172.51 2.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 72.12 110.306 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.5 p-10 -116.06 104.4 11.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 63.13 109.321 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.624 ' HE3' HG21 ' A' ' 16' ' ' VAL . 2.5 mtp -38.28 155.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.572 1.17 . . . . 75.44 110.987 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.468 HG21 ' CG ' ' A' ' 10' ' ' GLU . 3.8 t -107.36 163.85 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 73.33 109.271 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -120.19 136.27 54.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 74.1 109.378 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.465 ' O ' ' CE ' ' A' ' 35' ' ' LYS . 8.4 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.3 110.3 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.338 -0.616 . . . . 44.13 109.338 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' B' ' 1' ' ' ALA . 6.3 p-10 -38.8 129.66 1.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 73.14 109.296 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 53.2 tt0 -39.96 130.23 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 74.4 110.278 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 98.07 14.4 39.45 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.611 1.194 . . . . 53.15 111.04 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' B' ' 2' ' ' ASN . 3.9 m-20 -88.86 152.78 21.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 0.709 . . . . 63.32 109.276 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.547 HG12 ' HG3' ' B' ' 36' ' ' GLN . 7.3 t -122.87 139.2 50.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.427 1.079 . . . . 61.2 109.34 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.608 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.9 m-85 -125.96 134.7 51.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 74.44 111.015 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.536 ' HG3' HG22 ' B' ' 15' ' ' VAL . 56.3 tttt -129.66 151.32 50.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 75.32 109.329 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 7.2 t -92.15 172.45 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 72.15 108.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -120.33 4.89 10.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 54.41 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.514 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.5 tp -127.91 -65.93 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.14 109.268 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.407 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.4 p -72.0 -12.0 61.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 61.33 108.279 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.92 47.71 53.23 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.11 . . . . 24.4 110.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.49 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -100.1 134.78 42.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 0.736 . . . . 71.52 110.292 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.536 HG22 ' HG3' ' B' ' 8' ' ' LYS . 38.3 t -113.6 134.16 57.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 52.23 109.321 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.521 HG21 ' CE ' ' B' ' 33' ' ' MET . 15.9 m -142.81 163.74 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.535 1.147 . . . . 62.14 109.351 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.03 167.81 10.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.137 . . . . 64.43 109.257 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.541 ' HA ' HG12 ' A' ' 16' ' ' VAL . 38.9 t -123.13 91.07 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 63.54 109.35 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.46 -39.85 67.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 64.41 109.288 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 21' ' ' GLU . 0.3 OUTLIER -135.84 116.1 13.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 75.11 110.283 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 20' ' ' GLU . 40.9 mt-10 -39.58 160.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 61.54 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.422 ' HA3' ' NE2' ' A' ' 14' ' ' GLN . . . -143.81 138.34 8.01 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.495 1.122 . . . . 73.12 110.985 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.11 51.13 4.23 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.983 -0.847 . . . . 74.54 110.983 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.54 -159.95 9.86 Favored Glycine 0 CA--C 1.53 1.016 0 N-CA-C 111.028 -0.829 . . . . 64.43 111.028 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 8.2 m -119.39 142.06 48.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 63.04 110.447 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.41 HD21 ' NE2' ' A' ' 14' ' ' GLN . 81.2 mt -91.42 89.75 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 35.24 109.325 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.499 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.3 t -79.42 153.06 4.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 72.15 109.326 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.452 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.7 p -163.69 134.06 4.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 64.11 108.352 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.514 ' SG ' HD23 ' B' ' 11' ' ' LEU . 17.1 p 47.86 66.7 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 72.03 108.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.91 30.39 0.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.552 1.157 . . . . 34.31 111.007 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -136.28 -163.99 1.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 0.754 . . . . 64.01 110.253 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -131.04 105.91 8.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.579 1.175 . . . . 73.45 109.329 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.521 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -44.05 151.62 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 72.43 111.004 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -101.06 164.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 73.14 109.267 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.608 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.81 142.58 42.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 74.24 109.248 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.547 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.8 mm100 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 74.34 110.325 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.832 ' HB1' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.334 -0.617 . . . . 51.45 109.334 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.403 ' O ' ' HB2' ' A' ' 5' ' ' ASP . 19.8 m-20 66.01 119.95 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.15 . . . . 65.11 109.289 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.476 ' HA ' HG12 ' A' ' 18' ' ' VAL . 38.1 tt0 -49.52 142.25 8.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 74.4 110.321 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 92.11 -2.84 75.97 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 74.42 110.971 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.419 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.5 m-20 -95.55 150.12 20.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 0.775 . . . . 75.31 109.296 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.4 t -112.93 141.31 28.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 73.33 109.336 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.618 ' CE1' ' HB3' ' A' ' 35' ' ' LYS . 8.1 m-85 -129.53 135.29 48.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 70.35 111.074 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.625 ' HG3' HG22 ' A' ' 15' ' ' VAL . 46.2 tttt -121.61 149.24 43.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 71.11 109.351 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.7 t -88.7 128.63 35.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.574 1.171 . . . . 60.14 108.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 69.1 mm-40 -87.55 34.64 0.71 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 74.35 110.297 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.662 HD12 ' HB2' ' A' ' 29' ' ' CYS . 36.9 mt -137.94 -78.78 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 73.51 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -69.43 -48.05 62.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 72.43 108.242 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.5 39.77 1.72 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.491 1.119 . . . . 65.24 111.002 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.456 HE22 HD21 ' B' ' 26' ' ' LEU . 1.1 tt0 -96.79 131.73 43.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 0.798 . . . . 32.31 110.31 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.625 HG22 ' HG3' ' A' ' 8' ' ' LYS . 17.3 t -111.9 133.84 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 72.12 109.366 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.63 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.5 m -141.73 162.71 20.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 75.35 109.375 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.545 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -112.71 163.1 14.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.603 1.189 . . . . 34.35 109.334 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.832 HG21 ' HB1' ' A' ' 1' ' ' ALA . 79.0 t -105.03 89.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 75.25 109.278 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -40.88 64.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 40.53 109.32 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 24.0 tp10 -139.96 107.22 5.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 74.32 110.291 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 -57.83 146.92 30.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 74.45 110.283 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -121.31 -160.03 10.9 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.513 1.133 . . . . 61.55 110.981 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.42 -39.3 4.79 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.035 -0.826 . . . . 71.45 111.035 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -87.4 -171.37 47.2 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.029 -0.828 . . . . 72.0 111.029 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -116.14 153.45 31.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 0.793 . . . . 44.32 110.432 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.545 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 4.0 mt -68.52 118.02 11.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 74.02 109.299 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.465 ' HB ' HG12 ' B' ' 27' ' ' VAL . 25.0 t -110.8 148.65 14.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 61.25 109.376 179.924 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.2 t -164.0 126.88 2.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 72.52 108.277 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.662 ' HB2' HD12 ' A' ' 11' ' ' LEU . 42.1 m 58.43 50.33 9.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 61.22 108.324 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.5 23.81 4.92 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.536 1.147 . . . . 62.2 110.945 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.45 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 33.1 tt0 -124.69 157.17 36.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 0.753 . . . . 73.1 110.304 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.45 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.5 m-20 -91.33 99.7 12.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 70.11 109.261 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.516 ' HE1' HD22 ' B' ' 26' ' ' LEU . 1.4 mtm -37.27 133.89 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 72.32 110.978 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.494 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.3 t -90.77 164.64 2.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 62.4 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.618 ' HB3' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.81 139.54 48.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 74.31 109.277 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 71.54 110.315 179.974 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.489 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.3 -0.63 . . . . 73.42 109.3 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.446 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 3.8 p-10 -97.12 138.84 34.0 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.59 1.181 . . . . 63.12 109.361 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' B' ' 2' ' ' ASN . 39.5 tt0 -37.47 140.94 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 73.32 110.3 -179.909 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 84.35 8.06 83.98 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.499 1.124 . . . . 62.4 111.033 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.446 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 17.9 m-20 -92.33 147.48 22.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.459 0.74 . . . . 73.21 109.358 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.484 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -121.11 136.57 57.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 63.12 109.369 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -119.89 141.79 49.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 71.05 111.062 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.688 ' HG3' HG22 ' B' ' 15' ' ' VAL . 26.4 tttt -134.89 151.41 50.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 73.42 109.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.4 ' HB2' ' HG3' ' B' ' 33' ' ' MET . 21.4 t -95.84 168.08 10.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.434 1.084 . . . . 50.22 108.263 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.493 ' CG ' HG21 ' B' ' 34' ' ' VAL . 1.0 OUTLIER -110.48 -4.5 15.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 63.11 110.324 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 1.052 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.2 -77.87 0.58 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 70.51 109.296 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 27.4 p -62.2 -18.78 62.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 63.32 108.3 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.95 32.03 80.61 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 63.34 111.034 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.545 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.0 tt0 -83.98 135.03 34.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 71.42 110.322 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.688 HG22 ' HG3' ' B' ' 8' ' ' LYS . 20.2 t -121.46 134.66 64.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 62.23 109.322 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.943 HG22 ' CE ' ' B' ' 33' ' ' MET . 12.9 m -140.97 163.57 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 64.02 109.313 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.616 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -110.27 160.48 16.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.417 1.073 . . . . 73.31 109.269 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.63 ' HA ' HG12 ' A' ' 16' ' ' VAL . 73.4 t -105.7 87.63 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 61.44 109.273 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.13 -42.76 75.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 71.21 109.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.446 ' HB3' HG23 ' A' ' 15' ' ' VAL . 6.6 tp10 -133.64 115.41 14.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 71.4 110.272 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.7 mt-10 -49.55 157.19 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 70.41 110.289 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.93 167.0 29.95 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.496 1.122 . . . . 62.21 111.036 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.98 52.77 0.66 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.829 . . . . 33.34 111.029 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -138.93 -147.41 5.12 Favored Glycine 0 CA--C 1.531 1.049 0 N-CA-C 111.014 -0.834 . . . . 73.22 111.014 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.411 HG23 ' OD2' ' B' ' 32' ' ' ASP . 7.3 m -133.69 142.55 48.07 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.552 0.795 . . . . 65.03 110.388 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.516 HD22 ' HE1' ' A' ' 33' ' ' MET . 42.3 mt -100.11 88.28 3.69 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.477 1.11 . . . . 64.33 109.355 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.465 HG12 ' HB ' ' A' ' 27' ' ' VAL . 2.5 t -80.21 160.42 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 64.21 109.34 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.577 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 17.6 p -174.01 138.0 0.59 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 74.2 108.263 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 1.052 ' SG ' HD12 ' B' ' 11' ' ' LEU . 27.0 p 46.41 64.62 1.44 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 50.24 108.265 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.47 33.28 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.518 1.136 . . . . 73.12 111.026 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.455 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -141.08 -163.73 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.754 . . . . 60.43 110.345 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.411 ' OD2' HG23 ' B' ' 25' ' ' THR . 0.2 OUTLIER -130.25 107.18 9.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.42 1.075 . . . . 61.3 109.299 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.943 ' CE ' HG22 ' B' ' 16' ' ' VAL . 1.4 ttp -44.44 155.77 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 64.0 110.983 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.493 HG21 ' CG ' ' B' ' 10' ' ' GLU . 3.3 t -104.54 161.4 4.74 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.577 1.173 . . . . 64.2 109.289 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.57 147.31 34.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 72.44 109.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.484 ' HG3' HG12 ' B' ' 6' ' ' VAL . 2.3 mm100 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 73.55 110.325 179.923 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.654 ' HB2' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.343 -0.614 . . . . 60.5 109.343 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -121.41 142.15 50.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 52.21 109.28 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 54.9 tt0 -46.9 108.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.567 1.167 . . . . 74.02 110.33 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.431 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 109.6 22.87 6.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.531 1.145 . . . . 54.33 110.998 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.01 149.05 26.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.756 . . . . 73.32 109.275 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -115.39 136.59 51.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.02 109.274 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.654 ' OH ' ' HB2' ' A' ' 1' ' ' ALA . 22.7 m-85 -125.5 140.42 52.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 65.42 111.003 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.456 ' HB2' HG22 ' A' ' 15' ' ' VAL . 77.5 tttt -124.45 159.25 30.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 75.32 109.316 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.2 t -101.45 127.68 48.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 63.23 108.327 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 73.7 mm-40 -87.4 35.88 0.73 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 74.21 110.234 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.417 HD12 ' HB2' ' A' ' 29' ' ' CYS . 61.8 mt -138.83 -77.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 74.41 109.273 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -70.53 -47.32 60.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 74.51 108.275 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.02 39.85 1.92 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.397 1.061 . . . . 73.14 110.99 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.485 ' NE2' HD21 ' B' ' 26' ' ' LEU . 7.3 tt0 -98.43 138.85 35.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 0.724 . . . . 75.13 110.247 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.456 HG22 ' HB2' ' A' ' 8' ' ' LYS . 60.4 t -118.77 135.5 58.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 72.14 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.64 HG12 ' HA ' ' B' ' 18' ' ' VAL . 11.6 m -140.93 163.95 21.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 72.44 109.338 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -113.3 163.3 15.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 72.33 109.323 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.624 ' HA ' HG12 ' B' ' 16' ' ' VAL . 76.9 t -106.43 86.31 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 41.12 109.292 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.84 -42.45 85.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.427 1.079 . . . . 74.31 109.326 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.5 mt-10 -143.42 117.77 9.64 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.45 110.294 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.425 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 30.0 tt0 -66.53 146.31 54.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 64.32 110.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.425 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -136.51 170.34 23.39 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.469 1.106 . . . . 25.45 111.028 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.29 47.84 3.91 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.046 -0.822 . . . . 73.03 111.046 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.96 163.78 30.6 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.042 -0.823 . . . . 51.41 111.042 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -106.23 141.88 36.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 65.01 110.399 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.457 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.4 mt -79.28 110.32 14.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 74.32 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.03 144.5 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 62.03 109.308 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.8 t -156.65 127.74 6.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 63.5 108.237 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.417 ' HB2' HD12 ' A' ' 11' ' ' LEU . 61.5 m 58.92 46.69 13.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 65.31 108.264 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.1 26.77 20.86 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.57 1.169 . . . . 55.05 110.972 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.479 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 32.0 tt0 -129.33 161.28 30.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 0.772 . . . . 54.52 110.345 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.479 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.4 OUTLIER -92.23 100.45 13.05 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 63.13 109.338 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.508 ' HE1' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -37.41 132.63 0.79 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 75.3 111.005 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.64 159.53 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.563 1.165 . . . . 74.21 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -112.25 127.35 55.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 75.14 109.29 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.444 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 14.7 mm100 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 71.34 110.34 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.405 ' HA ' ' OD2' ' B' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.264 -0.643 . . . . 51.13 109.264 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.401 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 10.1 p-10 -49.49 134.48 19.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 71.4 109.313 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 16.9 tt0 -40.44 143.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 75.13 110.235 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 86.13 18.47 59.23 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.51 1.131 . . . . 74.22 110.939 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.405 ' OD2' ' HA ' ' B' ' 1' ' ' ALA . 42.7 m-20 -90.72 148.26 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 0.791 . . . . 44.5 109.29 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.616 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -118.71 140.23 43.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 73.54 109.246 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.594 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.0 m-85 -131.49 128.29 39.09 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.538 1.149 . . . . 72.21 110.979 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.707 ' HB2' HG22 ' B' ' 15' ' ' VAL . 12.1 tttt -126.95 161.43 28.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 41.33 109.301 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 26.4 t -102.39 167.81 9.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 54.44 108.322 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.494 ' CD ' HG21 ' B' ' 34' ' ' VAL . 1.3 mt-10 -107.58 -15.73 14.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 75.42 110.297 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 6.7 mt -99.48 -76.7 0.54 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.48 1.113 . . . . 74.42 109.376 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 p -61.58 -29.21 69.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 1.09 . . . . 74.52 108.32 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.15 23.23 78.03 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 42.43 111.07 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.498 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.7 tt0 -75.45 136.15 40.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 0.779 . . . . 74.54 110.265 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.707 HG22 ' HB2' ' B' ' 8' ' ' LYS . 43.1 t -118.35 134.46 61.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 64.2 109.294 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.624 HG12 ' HA ' ' A' ' 18' ' ' VAL . 11.4 m -141.18 163.39 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 72.15 109.288 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.55 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.22 160.16 17.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 72.2 109.297 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.64 ' HA ' HG12 ' A' ' 16' ' ' VAL . 15.5 t -104.97 86.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 74.42 109.335 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.2 -41.6 89.96 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 74.35 109.279 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.18 104.48 4.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 71.14 110.322 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.6 pt-20 -56.12 153.3 9.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 72.24 110.275 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.36 -163.75 9.81 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 60.45 110.973 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.28 54.83 0.62 Allowed Glycine 0 CA--C 1.529 0.924 0 N-CA-C 110.953 -0.859 . . . . 64.42 110.953 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -142.1 -159.97 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.061 -0.815 . . . . 61.31 111.061 179.907 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.566 HG21 ' OD2' ' B' ' 32' ' ' ASP . 2.2 m -131.49 150.37 52.18 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 0.783 . . . . 62.31 110.432 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.485 HD21 ' NE2' ' A' ' 14' ' ' GLN . 16.7 mt -103.17 85.7 2.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 71.23 109.331 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 24.6 t -80.62 153.76 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 74.42 109.286 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.482 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 17.9 p -172.32 129.89 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 64.1 108.325 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.482 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.8 p 47.9 66.71 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 73.33 108.368 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.418 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 32.05 0.04 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.518 1.136 . . . . 71.53 111.012 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' B' ' 29' ' ' CYS . 12.0 tt0 -145.27 136.19 24.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 0.783 . . . . 65.32 110.308 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.566 ' OD2' HG21 ' B' ' 25' ' ' THR . 1.4 m-20 -79.31 99.12 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 75.13 109.252 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.502 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.6 ttm -31.47 130.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 62.3 111.048 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.494 HG21 ' CD ' ' B' ' 10' ' ' GLU . 3.6 t -82.45 161.32 3.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.401 1.063 . . . . 61.53 109.241 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.594 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.97 148.76 29.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 73.33 109.292 179.943 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.616 ' HG3' HG12 ' B' ' 6' ' ' VAL . 8.4 mm-40 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 73.12 110.346 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.604 ' HB1' ' CE1' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.318 -0.623 . . . . 75.03 109.318 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.451 ' N ' ' OE2' ' A' ' 21' ' ' GLU . 4.7 m120 40.59 90.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 1.153 . . . . 70.14 109.307 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -44.21 135.1 4.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 73.13 110.238 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.543 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 88.42 13.24 63.75 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.476 1.11 . . . . 41.21 111.005 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -104.66 149.19 25.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 73.03 109.235 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.473 HG13 ' O ' ' A' ' 16' ' ' VAL . 40.6 t -109.59 144.21 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 63.42 109.278 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.604 ' CE1' ' HB1' ' A' ' 1' ' ' ALA . 9.2 m-85 -124.98 144.91 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 73.12 111.036 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.482 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 11.2 ttpt -126.62 134.83 50.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 63.41 109.351 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.486 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 49.8 t -57.08 -31.5 65.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 73.32 108.27 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.522 ' HG3' HG21 ' A' ' 34' ' ' VAL . 5.7 mm-40 70.09 2.83 4.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 71.14 110.274 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.479 HD23 ' HB2' ' A' ' 29' ' ' CYS . 12.2 tp -123.19 -83.86 0.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 54.22 109.338 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.471 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 29.1 p -57.64 -32.11 66.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 75.41 108.333 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.76 36.23 4.6 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.532 1.145 . . . . 64.12 110.989 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.512 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.6 tt0 -95.3 133.86 38.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 0.739 . . . . 75.44 110.321 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.482 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 65.9 t -118.84 134.07 63.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 74.14 109.316 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.599 HG22 ' HE1' ' A' ' 33' ' ' MET . 15.5 m -139.73 164.43 23.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 51.33 109.283 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.543 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.0 OUTLIER -115.1 162.25 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 74.24 109.293 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.496 ' HA ' HG12 ' B' ' 16' ' ' VAL . 71.1 t -103.16 88.35 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 63.51 109.314 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.04 -43.69 74.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 62.45 109.334 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -147.69 136.42 21.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 74.12 110.251 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.451 ' OE2' ' N ' ' A' ' 2' ' ' ASN . 46.4 mt-10 -77.77 156.97 30.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 72.21 110.368 179.906 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -150.97 -175.08 22.53 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.581 1.176 . . . . 55.34 111.004 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.88 45.92 1.94 Allowed Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.985 -0.846 . . . . 63.42 110.985 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -149.56 167.75 29.76 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.984 -0.846 . . . . 43.51 110.984 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.627 HG21 ' OD2' ' A' ' 32' ' ' ASP . 3.4 m -113.84 144.0 43.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 42.34 110.461 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.753 HD21 ' OE1' ' B' ' 14' ' ' GLN . 56.3 mt -73.78 113.85 11.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 74.42 109.302 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.9 t -112.37 140.6 31.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.422 1.076 . . . . 73.14 109.316 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.425 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 13.4 t -152.58 126.78 9.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 53.15 108.279 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.479 ' HB2' HD23 ' A' ' 11' ' ' LEU . 36.3 m 58.44 55.13 5.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 72.42 108.331 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.51 22.14 1.57 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.483 1.114 . . . . 32.32 111.033 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 30.8 tt0 -122.15 164.25 18.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 62.03 110.366 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.627 ' OD2' HG21 ' A' ' 25' ' ' THR . 0.1 OUTLIER -98.21 99.0 10.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 73.23 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.599 ' HE1' HG22 ' A' ' 16' ' ' VAL . 16.9 mtp -33.47 143.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 70.11 111.05 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.522 HG21 ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -96.16 161.08 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.443 1.089 . . . . 75.43 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.79 135.18 50.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.15 . . . . 75.32 109.323 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 5.3 mm100 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 61.54 110.341 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.424 ' O ' ' OD2' ' B' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.361 -0.607 . . . . 73.24 109.361 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.406 ' O ' ' HB2' ' B' ' 5' ' ' ASP . 1.0 OUTLIER 69.07 114.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 74.23 109.349 -179.902 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' B' ' 4' ' ' GLY . 45.3 tt0 -60.33 160.0 9.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 75.53 110.24 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' B' ' 3' ' ' GLU . . . 76.98 9.11 86.89 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.477 1.11 . . . . 73.24 110.967 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.424 ' OD2' ' O ' ' B' ' 1' ' ' ALA . 0.5 OUTLIER -89.68 158.13 17.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 0.754 . . . . 72.13 109.289 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.557 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -125.15 137.72 56.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 72.53 109.256 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.5 m-85 -129.57 126.19 37.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 74.44 111.028 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.802 ' HB2' HG22 ' B' ' 15' ' ' VAL . 31.2 tttt -124.04 163.68 20.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 71.32 109.333 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.485 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 29.0 t -105.93 167.5 9.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 64.23 108.26 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -108.82 -16.13 14.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 72.34 110.251 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.406 ' HB2' ' SG ' ' B' ' 29' ' ' CYS . 8.6 mt -97.63 -76.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 61.41 109.296 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -62.75 -27.89 69.59 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 53.23 108.306 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 72.02 27.2 70.82 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.475 1.109 . . . . 25.42 110.991 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.753 ' OE1' HD21 ' A' ' 26' ' ' LEU . 1.7 tt0 -82.13 135.68 35.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 0.727 . . . . 75.52 110.323 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.802 HG22 ' HB2' ' B' ' 8' ' ' LYS . 28.0 t -118.13 138.14 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 65.03 109.358 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.559 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 17.0 m -144.83 162.76 13.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 73.14 109.281 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.554 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.6 ttmt -108.64 159.31 16.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 63.41 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.539 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.9 t -108.03 85.29 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 62.21 109.303 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.03 -40.72 78.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 54.2 109.314 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -140.5 113.32 8.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 71.34 110.23 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.411 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 12.8 pt-20 -46.49 153.09 0.39 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 74.21 110.287 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.474 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -114.71 -148.26 9.56 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.542 1.151 . . . . 70.33 111.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -126.88 -52.46 0.15 Allowed Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.928 -0.869 . . . . 71.33 110.928 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.49 -136.73 1.12 Allowed Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.036 -0.826 . . . . 34.24 111.036 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.5 m -132.43 153.51 50.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 0.779 . . . . 41.13 110.396 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.512 HD21 ' NE2' ' A' ' 14' ' ' GLN . 13.1 mt -87.28 92.67 9.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 64.15 109.297 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.425 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 10.1 t -80.27 159.43 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 61.24 109.265 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.495 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.9 p -177.21 128.59 0.16 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 74.24 108.3 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.5 p 49.44 65.33 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 51.31 108.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.76 29.51 0.05 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.508 1.13 . . . . 72.51 110.953 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' B' ' 29' ' ' CYS . 16.6 tt0 -142.5 140.23 31.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 0.75 . . . . 70.0 110.376 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.469 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.2 p30 -81.46 100.12 9.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 60.22 109.298 -179.913 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.559 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.2 OUTLIER -31.72 129.47 0.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 45.44 110.975 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.9 t -82.43 162.15 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 74.13 109.306 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.34 150.87 28.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 74.4 109.216 -179.933 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.557 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.4 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 64.41 110.382 179.889 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.499 ' HB1' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.321 -0.622 . . . . 54.55 109.321 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 11.0 p-10 -57.77 134.47 56.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.429 1.081 . . . . 54.12 109.301 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -42.88 131.79 4.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 70.32 110.3 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.34 14.1 36.65 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.419 1.075 . . . . 74.33 110.996 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -104.01 148.99 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 0.775 . . . . 75.42 109.322 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.67 136.8 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 62.35 109.293 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 8.7 m-85 -125.1 135.45 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 73.33 111.034 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.676 ' HG3' HG22 ' A' ' 15' ' ' VAL . 36.4 tttt -107.98 163.22 13.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 71.44 109.341 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 40.8 t -83.04 -24.7 32.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 75.12 108.286 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.477 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 5.4 mm-40 64.81 8.64 4.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 71.14 110.261 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.8 HD11 ' OE1' ' A' ' 31' ' ' GLU . 60.2 mt -129.84 -87.02 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 70.05 109.229 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -59.08 -29.33 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 73.12 108.304 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.92 35.17 5.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.125 . . . . 75.41 110.941 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.47 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.3 tt0 -90.8 131.75 36.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 0.766 . . . . 64.53 110.241 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.676 HG22 ' HG3' ' A' ' 8' ' ' LYS . 39.4 t -118.28 132.28 68.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 70.21 109.296 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.681 HG12 ' HA ' ' B' ' 18' ' ' VAL . 13.6 m -140.08 164.07 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 62.12 109.375 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.651 ' HZ1' ' HB2' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -116.47 152.69 33.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 63.41 109.325 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.739 ' HA ' HG12 ' B' ' 16' ' ' VAL . 10.0 t -101.18 85.32 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 60.52 109.31 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.651 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 3.1 tm? -64.82 -43.04 94.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 74.34 109.33 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.625 ' OE1' HD12 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -143.61 108.08 4.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.138 . . . . 61.12 110.287 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -52.92 154.3 2.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 74.11 110.287 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.26 -142.67 6.31 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.562 1.164 . . . . 70.14 110.996 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.57 -42.36 0.96 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.992 -0.843 . . . . 74.32 110.992 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -83.76 -170.53 46.62 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 111.018 -0.833 . . . . 62.43 111.018 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.02 145.24 43.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 72.51 110.396 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 10.9 mt -70.35 125.13 25.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 75.34 109.318 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.409 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 10.1 t -119.2 149.25 21.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 72.15 109.28 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.1 t -157.06 130.04 7.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 72.43 108.297 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.2 m 58.33 43.09 20.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 51.41 108.263 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 55.82 29.16 54.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.538 1.149 . . . . 71.12 111.042 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.8 ' OE1' HD11 ' A' ' 11' ' ' LEU . 16.0 tt0 -130.43 153.25 48.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 0.791 . . . . 71.12 110.321 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -82.95 101.36 11.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 71.13 109.3 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.479 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 19.8 mtp -40.93 130.01 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 73.43 111.022 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.477 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 10.6 t -88.01 164.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 72.24 109.314 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 139.72 47.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 64.44 109.236 -179.925 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.416 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 5.2 mm100 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 70.44 110.277 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.436 ' HB1' ' CZ ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.451 -0.376 0 N-CA-C 109.319 -0.623 . . . . 42.31 109.319 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.528 ' O ' ' CG1' ' B' ' 18' ' ' VAL . 13.7 m120 -163.11 132.84 4.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 72.23 109.279 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 27.1 tt0 -74.14 140.6 45.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 54.2 110.319 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.81 14.96 63.88 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.525 1.141 . . . . 74.31 111.039 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.523 ' OD2' ' CB ' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -103.79 155.6 18.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 74.2 109.313 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 38.0 t -117.78 143.13 29.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 71.01 109.311 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.735 ' CD2' HD12 ' B' ' 26' ' ' LEU . 4.8 m-85 -125.78 132.55 52.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.09 . . . . 71.32 110.976 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.539 ' HG3' HG22 ' B' ' 15' ' ' VAL . 10.9 tttt -127.4 147.63 50.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 71.41 109.36 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.408 ' O ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -90.72 171.0 9.66 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.437 1.086 . . . . 74.42 108.305 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -120.32 8.75 10.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.147 . . . . 75.42 110.348 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.591 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.1 tp -130.97 -66.27 0.75 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 73.31 109.301 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.416 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 17.5 p -70.71 -15.24 62.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.34 108.291 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 56.09 47.97 77.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.536 1.148 . . . . 40.04 111.009 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.476 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.2 tt0 -102.6 133.77 47.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 0.781 . . . . 74.01 110.335 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.539 HG22 ' HG3' ' B' ' 8' ' ' LYS . 58.8 t -118.0 127.65 75.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 63.31 109.302 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.779 HG22 ' SD ' ' B' ' 33' ' ' MET . 22.7 m -139.29 163.41 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 41.45 109.335 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.519 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -113.55 161.75 17.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 74.43 109.245 -179.907 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.681 ' HA ' HG12 ' A' ' 16' ' ' VAL . 78.8 t -112.18 87.05 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.102 . . . . 55.13 109.267 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.426 ' N ' ' HD2' ' B' ' 17' ' ' LYS . 0.4 OUTLIER -68.11 -40.01 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.601 1.188 . . . . 71.43 109.272 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 16.1 tp10 -136.1 114.7 11.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 72.0 110.323 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 -40.11 154.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 75.4 110.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.47 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.8 170.66 19.27 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.485 1.115 . . . . 54.32 110.958 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.95 -55.91 2.43 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.04 -0.824 . . . . 71.33 111.04 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.53 -153.28 4.9 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.016 -0.834 . . . . 54.33 111.016 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -115.96 156.29 26.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.524 0.779 . . . . 70.05 110.41 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.735 HD12 ' CD2' ' B' ' 7' ' ' TYR . 6.8 mt -79.66 89.02 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.068 . . . . 74.01 109.313 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.607 HG13 ' O ' ' B' ' 31' ' ' GLU . 8.9 t -79.02 148.99 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 75.23 109.291 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.466 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.8 p -161.44 135.86 7.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.146 . . . . 53.14 108.309 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.591 ' SG ' HD23 ' B' ' 11' ' ' LEU . 20.5 p 47.31 69.26 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 74.21 108.258 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 35.57 33.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 22.41 110.979 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.607 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.1 OUTLIER -138.22 -164.85 1.7 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.777 . . . . 75.41 110.308 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -132.36 100.4 4.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 70.11 109.283 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.779 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.7 ttm -39.23 158.22 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 62.11 111.049 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -103.8 162.78 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 64.23 109.269 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.577 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.17 143.24 38.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.604 1.19 . . . . 71.33 109.298 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 3.1 mm100 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 65.22 110.364 179.994 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.484 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.329 -0.619 . . . . 65.45 109.329 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.411 ' OD1' ' OD2' ' A' ' 5' ' ' ASP . 0.1 OUTLIER 39.77 89.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 63.22 109.294 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.419 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 43.2 tt0 -38.59 147.19 0.06 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 73.2 110.345 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.41 -1.33 69.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 71.21 111.024 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.411 ' OD2' ' OD1' ' A' ' 2' ' ' ASN . 1.0 OUTLIER -96.36 154.4 17.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 0.743 . . . . 55.55 109.291 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 24.5 t -115.78 142.48 28.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 53.21 109.376 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.593 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.6 m-85 -123.53 140.77 52.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 70.53 111.036 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.703 ' HG3' HG22 ' A' ' 15' ' ' VAL . 6.5 tttt -120.45 127.92 52.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 75.42 109.321 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.501 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 48.6 t -52.36 -38.85 59.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.618 1.199 . . . . 54.42 108.372 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.52 ' HG3' HG21 ' A' ' 34' ' ' VAL . 16.6 mm-40 71.68 3.57 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 74.43 110.327 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.786 HD22 ' OE1' ' A' ' 31' ' ' GLU . 10.6 tp -118.6 -78.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 73.32 109.255 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.466 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 28.1 p -67.02 -31.41 71.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 71.53 108.307 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.53 34.97 4.25 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 73.22 111.031 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.477 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.9 tt0 -97.23 138.35 34.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 0.806 . . . . 75.43 110.274 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.703 HG22 ' HG3' ' A' ' 8' ' ' LYS . 89.7 t -123.84 133.83 68.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 71.4 109.324 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.523 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.3 m -140.64 163.51 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 73.43 109.281 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 1.117 ' HZ1' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -115.46 155.22 27.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.177 . . . . 72.12 109.336 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.592 ' HA ' HG12 ' B' ' 16' ' ' VAL . 83.0 t -102.04 88.37 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 71.12 109.321 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.117 HD12 ' HZ1' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -71.79 -42.76 66.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 75.32 109.241 -179.924 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.442 ' HB3' HG23 ' B' ' 15' ' ' VAL . 3.7 tp10 -137.73 121.34 17.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 74.04 110.306 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 17.1 tt0 -48.92 148.21 2.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 74.4 110.358 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.466 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -114.43 -163.97 14.75 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.534 1.146 . . . . 42.44 111.033 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.98 -55.77 0.64 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.988 -0.845 . . . . 73.05 110.988 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.5 -164.8 35.51 Favored Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.972 -0.851 . . . . 54.44 110.972 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.531 HG21 ' OD2' ' A' ' 32' ' ' ASP . 1.7 m -99.61 148.46 24.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 72.44 110.433 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.468 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 27.7 mt -74.66 107.34 6.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 74.45 109.297 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' A' ' 31' ' ' GLU . 55.3 t -103.77 144.08 14.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 71.04 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.488 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 35.1 t -146.7 136.92 23.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 75.54 108.369 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.724 ' SG ' HD23 ' A' ' 11' ' ' LEU . 23.7 p 35.36 69.45 0.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.43 108.293 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.24 52.17 2.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 65.45 111.089 -179.894 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.786 ' OE1' HD22 ' A' ' 11' ' ' LEU . 29.7 tt0 -153.35 165.0 37.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.444 0.731 . . . . 53.04 110.313 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.531 ' OD2' HG21 ' A' ' 25' ' ' THR . 0.4 OUTLIER -103.07 98.08 8.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.099 . . . . 74.52 109.336 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 6.6 mtm -38.46 158.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.17 . . . . 34.23 110.992 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.52 HG21 ' HG3' ' A' ' 10' ' ' GLU . 9.2 t -112.08 164.67 7.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 73.13 109.272 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.86 139.03 48.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 74.01 109.347 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.469 1.105 . . . . 71.13 110.273 -179.94 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.308 -0.627 . . . . 61.12 109.308 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.447 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 60.0 m-80 -86.96 136.99 32.74 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.52 1.137 . . . . 74.42 109.321 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 53.8 tt0 -45.97 138.52 4.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 75.15 110.315 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 86.26 12.85 69.61 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.551 1.157 . . . . 50.11 111.002 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' B' ' 2' ' ' ASN . 3.1 m-20 -90.75 155.19 18.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 0.777 . . . . 74.44 109.21 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.474 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.0 t -121.3 141.48 41.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 73.02 109.303 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.8 m-85 -127.61 136.39 51.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 75.2 110.96 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.762 ' HG3' HG22 ' B' ' 15' ' ' VAL . 6.5 tttt -132.55 145.59 51.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 65.02 109.225 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.42 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 12.2 t -87.22 169.38 12.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 73.14 108.321 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -118.0 9.63 12.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 73.31 110.29 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.741 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.9 tp -130.69 -68.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.389 1.056 . . . . 43.02 109.256 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.425 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.0 p -69.26 -17.55 63.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 74.2 108.221 -179.88 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 58.96 45.13 95.6 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.444 1.09 . . . . 71.12 111.017 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.483 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.2 tt0 -99.19 136.73 38.72 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.513 0.772 . . . . 74.44 110.336 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.762 HG22 ' HG3' ' B' ' 8' ' ' LYS . 15.5 t -117.32 132.19 67.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 61.21 109.325 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.592 HG12 ' HA ' ' A' ' 18' ' ' VAL . 19.3 m -143.1 163.03 16.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 72.23 109.307 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.474 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -110.81 162.7 14.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 74.4 109.265 -179.922 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.523 ' HA ' HG12 ' A' ' 16' ' ' VAL . 53.2 t -112.98 86.7 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 73.51 109.292 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -38.57 75.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.606 1.191 . . . . 53.51 109.284 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.0 mt-10 -143.15 117.63 9.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 74.13 110.304 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.418 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 40.7 tt0 -47.42 157.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 74.45 110.288 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.477 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -124.0 172.57 16.55 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.452 1.095 . . . . 72.51 111.017 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.89 23.96 28.0 Favored Glycine 0 CA--C 1.529 0.932 0 N-CA-C 111.0 -0.84 . . . . 62.01 111.0 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.91 -150.85 5.34 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.957 -0.857 . . . . 64.43 110.957 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.412 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 31.6 m -119.07 149.15 42.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.428 0.723 . . . . 71.25 110.423 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.44 HD21 ' NE2' ' A' ' 14' ' ' GLN . 54.2 mt -87.07 87.8 7.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 72.15 109.305 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.507 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.9 t -83.72 153.72 3.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 72.44 109.255 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.455 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 20.1 p -165.85 137.1 3.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 50.54 108.309 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.741 ' SG ' HD23 ' B' ' 11' ' ' LEU . 20.1 p 47.16 67.3 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 74.41 108.327 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.01 34.34 0.07 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.471 1.107 . . . . 52.14 111.047 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.507 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.2 -166.39 2.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 0.783 . . . . 74.23 110.256 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.412 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 13.9 t0 -130.14 106.81 8.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 74.42 109.319 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.505 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -48.69 159.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 74.32 111.041 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.5 t -108.94 162.96 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.448 1.093 . . . . 65.34 109.32 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.87 141.06 41.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 72.23 109.296 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.474 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.9 mm100 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 65.41 110.243 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.307 -0.627 . . . . 62.31 109.307 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 91.8 m-20 -47.89 141.92 5.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 65.13 109.269 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 -72.55 131.62 42.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 63.44 110.292 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.59 16.37 46.17 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.547 1.154 . . . . 62.53 110.998 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -98.7 146.02 26.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 0.774 . . . . 60.4 109.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.439 HG22 ' HG3' ' A' ' 17' ' ' LYS . 13.3 t -110.92 143.45 20.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 74.21 109.255 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 10.9 m-85 -126.64 139.88 52.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 72.34 110.983 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.493 ' HB2' HG22 ' A' ' 15' ' ' VAL . 67.5 tttt -127.2 148.07 50.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 74.03 109.339 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -86.23 160.88 19.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 70.35 108.271 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.963 ' O ' HD23 ' A' ' 11' ' ' LEU . 9.9 mm-40 -115.64 24.79 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 74.24 110.275 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.963 HD23 ' O ' ' A' ' 10' ' ' GLU . 15.8 mt -132.96 -77.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 73.15 109.319 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.6 p -69.61 -45.28 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 43.33 108.277 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.02 32.33 4.1 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.539 1.149 . . . . 71.34 111.01 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.569 ' OE1' HG13 ' A' ' 16' ' ' VAL . 1.2 tt0 -84.84 138.7 32.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 0.769 . . . . 70.53 110.316 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.663 HG21 ' OE2' ' B' ' 20' ' ' GLU . 89.0 t -122.39 137.04 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 64.21 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.569 HG13 ' OE1' ' A' ' 14' ' ' GLN . 14.3 m -143.43 162.46 16.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 62.21 109.305 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.6 OUTLIER -108.64 163.55 13.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 74.13 109.313 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.572 ' HA ' HG12 ' B' ' 16' ' ' VAL . 42.4 t -112.81 87.37 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 44.12 109.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -71.03 -41.25 71.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 62.34 109.361 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -144.84 112.87 6.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 73.23 110.256 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -46.65 154.91 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 74.32 110.212 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.442 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -114.44 -154.06 10.87 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.447 1.092 . . . . 35.35 111.059 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.2 -53.12 0.8 Allowed Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.965 -0.854 . . . . 62.55 110.965 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.52 -170.32 42.1 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.036 -0.825 . . . . 72.24 111.036 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.8 t -93.77 153.94 18.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.52 0.777 . . . . 52.1 110.385 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.621 HD21 ' NE2' ' B' ' 14' ' ' GLN . 48.6 mt -81.96 111.39 18.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 70.42 109.309 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.921 HG13 ' O ' ' A' ' 31' ' ' GLU . 24.8 t -99.24 139.39 21.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 71.44 109.21 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.416 ' O ' ' C ' ' A' ' 29' ' ' CYS . 49.8 t -137.84 133.03 33.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.432 1.083 . . . . 75.44 108.324 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.673 ' SG ' HD12 ' A' ' 11' ' ' LEU . 9.5 p 40.69 74.33 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 63.05 108.321 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 36.75 41.25 0.56 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.547 1.154 . . . . 64.43 110.995 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.953 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -145.41 -167.19 2.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 0.738 . . . . 71.2 110.283 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 10.3 m-20 -128.02 111.37 13.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.585 1.178 . . . . 73.11 109.265 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.544 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 4.5 mtm -44.93 164.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 74.12 111.018 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 4.7 t -115.03 160.0 14.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 63.31 109.345 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.32 132.63 53.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.13 109.315 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 8.9 mm100 . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 54.13 110.285 179.988 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.742 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.307 -0.627 . . . . 43.34 109.307 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -71.93 147.68 46.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 61.23 109.324 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 42.6 tt0 -49.16 120.86 4.29 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 61.11 110.343 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.526 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . 102.47 10.05 39.52 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.571 1.169 . . . . 74.41 111.029 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -87.9 152.11 22.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 0.79 . . . . 74.55 109.317 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.446 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -120.07 136.75 56.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 72.23 109.308 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.556 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 6.1 m-85 -129.69 128.74 43.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.147 . . . . 73.43 111.009 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.605 ' CG ' HG22 ' B' ' 15' ' ' VAL . 5.5 ttpp -126.62 161.24 28.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 64.02 109.239 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.447 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 7.4 t -95.85 172.64 7.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 72.33 108.336 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 10.0 mm-40 -118.61 10.26 12.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 73.25 110.357 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 4.6 tp -136.85 -68.0 0.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 73.21 109.304 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 15.6 p -66.71 -12.1 57.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 44.41 108.323 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 52.71 45.09 60.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 72.3 111.033 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.621 ' NE2' HD21 ' A' ' 26' ' ' LEU . 2.0 tt0 -95.38 137.09 34.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 0.778 . . . . 75.05 110.303 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.605 HG22 ' CG ' ' B' ' 8' ' ' LYS . 91.0 t -118.21 132.77 67.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 75.45 109.335 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.572 HG12 ' HA ' ' A' ' 18' ' ' VAL . 9.8 m -140.66 163.4 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 75.04 109.313 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.526 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 1.6 tttt -110.06 167.93 9.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 62.44 109.314 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.742 HG21 ' HB1' ' B' ' 1' ' ' ALA . 48.6 t -115.16 89.08 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.457 1.098 . . . . 70.24 109.271 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.489 ' CB ' HG12 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -72.03 -41.31 67.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 71.14 109.402 179.908 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.663 ' OE2' HG21 ' A' ' 15' ' ' VAL . 5.4 mt-10 -140.81 128.88 22.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 74.32 110.26 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -44.07 162.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.397 1.06 . . . . 71.13 110.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.459 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -143.9 130.58 4.08 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.504 1.128 . . . . 71.33 110.925 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.81 40.47 3.03 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.016 -0.833 . . . . 64.24 111.016 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.78 -153.23 5.81 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.939 -0.864 . . . . 44.23 110.939 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 7.3 m -123.43 142.71 50.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 0.762 . . . . 65.01 110.361 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.403 HD21 ' OE1' ' A' ' 14' ' ' GLN . 24.7 mt -94.8 88.81 5.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 63.22 109.329 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -87.72 153.44 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 72.35 109.301 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.458 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.8 p -170.34 131.67 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 64.22 108.272 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.17 65.37 1.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 72.5 108.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.422 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 35.19 0.1 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.466 1.104 . . . . 53.22 111.034 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -147.76 133.03 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.796 . . . . 63.21 110.352 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -77.2 100.53 5.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 75.25 109.281 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.47 ' SD ' HG22 ' B' ' 16' ' ' VAL . 5.8 ttm -42.38 133.76 3.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 1.167 . . . . 71.5 111.033 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 6.0 t -89.46 161.08 2.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 75.04 109.29 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -103.48 146.44 28.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.23 109.292 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.446 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.5 mm100 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 63.42 110.301 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.409 ' O ' ' OE1' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.322 -0.622 . . . . 55.0 109.322 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.567 ' O ' ' C ' ' A' ' 3' ' ' GLU . 9.2 p30 -84.87 123.87 30.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 40.21 109.319 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.567 ' C ' ' O ' ' A' ' 2' ' ' ASN . 33.7 tt0 -23.88 132.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 72.32 110.337 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.42 10.31 44.89 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.508 1.13 . . . . 62.53 111.004 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.446 ' CG ' ' O ' ' A' ' 2' ' ' ASN . 5.5 m-20 -86.12 128.61 34.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 0.782 . . . . 72.55 109.269 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.6 HG12 ' HG3' ' A' ' 36' ' ' GLN . 12.3 t -105.84 132.97 51.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 61.0 109.218 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.9 m-85 -123.43 156.81 34.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 73.14 111.027 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.685 ' HG3' HG22 ' A' ' 15' ' ' VAL . 84.5 tttt -144.97 146.16 31.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 74.14 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.428 ' HB3' ' H ' ' A' ' 14' ' ' GLN . 5.4 t -80.86 155.85 26.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 73.44 108.296 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.8 mm-40 -106.24 23.85 13.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 75.44 110.359 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.749 HD23 ' CB ' ' A' ' 29' ' ' CYS . 3.2 tp -144.94 -69.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 63.21 109.32 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.436 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.1 p -75.68 -10.79 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.24 108.311 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.06 44.96 92.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.439 1.087 . . . . 75.44 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.877 ' OE1' HD21 ' B' ' 26' ' ' LEU . 1.8 tt0 -93.18 119.17 32.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 71.42 110.253 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.685 HG22 ' HG3' ' A' ' 8' ' ' LYS . 21.0 t -102.61 137.11 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 61.53 109.329 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.706 HG12 ' O ' ' B' ' 17' ' ' LYS . 2.3 m -142.73 165.18 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.466 1.104 . . . . 61.32 109.335 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.596 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.53 155.7 28.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 72.2 109.265 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.539 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 69.4 t -107.2 86.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 60.42 109.334 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.633 HD13 ' O ' ' A' ' 19' ' ' LEU . 2.8 tm? -71.41 -42.91 67.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 70.1 109.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 21' ' ' GLU . 2.4 tp10 -132.94 113.15 12.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.536 1.147 . . . . 70.42 110.269 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 20' ' ' GLU . 24.3 mt-10 -39.6 161.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 64.44 110.341 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.428 ' HA3' ' NE2' ' B' ' 14' ' ' GLN . . . -131.5 171.37 21.2 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.592 1.182 . . . . 62.44 111.018 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.25 30.27 10.71 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.064 -0.814 . . . . 74.22 111.064 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.78 162.62 36.36 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.017 -0.833 . . . . 72.34 111.017 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.1 t -81.21 140.31 35.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 65.31 110.411 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.542 HD21 ' NE2' ' B' ' 14' ' ' GLN . 22.3 mt -76.36 108.63 9.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 73.13 109.303 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.506 HG13 ' O ' ' A' ' 31' ' ' GLU . 2.1 t -95.35 150.07 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 72.41 109.269 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.4 t -158.49 133.29 8.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 44.11 108.312 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.749 ' CB ' HD23 ' A' ' 11' ' ' LEU . 59.6 m 55.62 55.94 6.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 64.03 108.339 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.28 22.01 1.34 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.479 1.112 . . . . 52.03 111.011 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.506 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.48 -165.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 0.728 . . . . 71.14 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -123.64 108.15 12.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 74.33 109.239 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.561 ' HE1' HG21 ' A' ' 16' ' ' VAL . 5.0 mtm -41.35 155.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.542 1.151 . . . . 75.31 111.045 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.9 t -105.63 163.83 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 61.41 109.259 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.01 134.99 54.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 73.3 109.264 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.6 ' HG3' HG12 ' A' ' 6' ' ' VAL . 5.9 mm100 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 71.31 110.301 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.694 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.313 -0.625 . . . . 64.54 109.313 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.457 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 23.2 p30 -82.55 145.35 29.79 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.453 1.096 . . . . 73.24 109.309 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 40.2 tt0 -40.02 137.32 0.99 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.097 . . . . 73.32 110.275 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.413 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 87.7 6.17 77.08 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.452 1.095 . . . . 73.12 111.003 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.457 ' OD2' ' N ' ' B' ' 2' ' ' ASN . 2.1 m-20 -84.77 155.76 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 0.793 . . . . 71.42 109.289 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 t -125.15 138.07 55.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 75.22 109.255 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.538 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -128.91 128.03 42.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 74.24 111.034 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.583 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 1.5 ttpm? -122.55 158.18 30.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 73.24 109.261 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.438 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.3 t -92.87 170.35 9.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.116 . . . . 75.15 108.306 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -117.54 10.74 13.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.561 1.163 . . . . 75.14 110.305 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.797 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.5 tp -134.79 -68.21 0.54 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 70.23 109.347 179.911 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.44 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -70.38 -12.53 61.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 64.01 108.309 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.91 46.07 69.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.476 1.11 . . . . 52.43 110.977 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.583 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -91.68 144.8 25.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 0.784 . . . . 74.13 110.281 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.519 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 28.9 t -117.88 131.85 69.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 71.21 109.248 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.596 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 28.7 m -141.82 162.17 20.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 75.13 109.276 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.706 ' O ' HG12 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -115.53 166.66 11.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 73.32 109.325 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.694 HG21 ' HB1' ' B' ' 1' ' ' ALA . 40.1 t -114.47 88.14 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 75.44 109.238 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.21 -40.72 82.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 74.33 109.279 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.445 ' HB2' HG23 ' A' ' 15' ' ' VAL . 0.3 OUTLIER -139.27 113.59 8.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.433 1.083 . . . . 74.25 110.311 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.482 ' CG ' ' O ' ' B' ' 1' ' ' ALA . 52.1 tt0 -49.92 159.05 0.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 72.35 110.319 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.427 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -140.75 -165.31 10.26 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.455 1.097 . . . . 65.42 111.032 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -138.38 50.67 0.8 Allowed Glycine 0 CA--C 1.531 1.037 0 N-CA-C 110.951 -0.86 . . . . 71.42 110.951 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.49 -152.97 5.96 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.006 -0.838 . . . . 53.45 111.006 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.564 HG23 ' OD1' ' B' ' 32' ' ' ASP . 2.9 m -125.28 139.25 53.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 0.773 . . . . 72.32 110.324 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.877 HD21 ' OE1' ' A' ' 14' ' ' GLN . 36.4 mt -93.86 91.52 6.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 63.2 109.287 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 8.7 t -84.06 156.68 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 52.21 109.28 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.43 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 3.4 p -174.02 128.05 0.38 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 44.43 108.343 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.797 ' SG ' HD23 ' B' ' 11' ' ' LEU . 12.5 p 49.39 64.43 1.75 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.103 . . . . 52.22 108.305 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.96 29.54 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 54.42 110.985 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.454 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.7 126.45 19.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 0.72 . . . . 71.3 110.316 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.564 ' OD1' HG23 ' B' ' 25' ' ' THR . 47.2 t0 -74.49 100.62 3.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 71.44 109.279 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.496 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.59 123.72 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 70.22 111.009 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 9.9 t -81.2 162.83 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 63.33 109.326 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.538 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.36 141.19 37.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.158 . . . . 72.24 109.321 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 3.2 mm100 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 70.41 110.309 179.99 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.443 ' CB ' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.351 -0.611 . . . . 75.11 109.351 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.433 ' CB ' ' CG ' ' A' ' 5' ' ' ASP . 2.0 m120 -112.52 127.09 55.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 65.12 109.322 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 50.9 tt0 -63.02 105.58 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 51.35 110.331 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.489 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 102.26 17.07 21.22 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 43.01 111.019 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.433 ' CG ' ' CB ' ' A' ' 2' ' ' ASN . 2.9 m-20 -110.48 148.3 32.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 0.747 . . . . 74.43 109.299 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.62 HG22 ' HG3' ' A' ' 17' ' ' LYS . 50.7 t -108.99 144.47 17.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 63.11 109.258 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.55 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.1 m-85 -128.01 143.5 51.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 72.52 110.958 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.566 ' HD2' HG22 ' A' ' 15' ' ' VAL . 10.4 tttt -123.95 130.9 53.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 70.11 109.33 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.422 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 42.9 t -51.36 -33.06 28.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 51.14 108.294 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.499 ' HG3' HG21 ' A' ' 34' ' ' VAL . 3.4 mm-40 67.89 5.75 4.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 73.24 110.23 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.651 HD23 ' HB2' ' A' ' 29' ' ' CYS . 8.2 tp -124.25 -76.33 0.59 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.12 . . . . 61.35 109.281 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.457 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 31.8 p -67.96 -28.2 67.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 63.34 108.267 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.407 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 96.39 36.31 5.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.5 1.125 . . . . 51.31 111.038 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.645 ' NE2' HD21 ' B' ' 26' ' ' LEU . 8.1 tt0 -94.48 134.04 37.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.393 0.702 . . . . 61.41 110.262 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.566 HG22 ' HD2' ' A' ' 8' ' ' LYS . 44.2 t -118.24 131.43 71.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 74.44 109.246 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.818 HG21 ' CE ' ' A' ' 33' ' ' MET . 14.8 m -141.0 164.7 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 75.43 109.301 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.62 ' HG3' HG22 ' A' ' 6' ' ' VAL . 0.7 OUTLIER -117.62 161.35 19.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 74.24 109.287 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.681 ' HA ' HG12 ' B' ' 16' ' ' VAL . 75.5 t -109.78 86.44 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 63.03 109.273 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.5 -42.35 78.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 73.15 109.384 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -139.28 123.05 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 65.31 110.289 179.929 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.457 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 23.9 tt0 -69.04 149.51 48.67 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 75.53 110.323 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.457 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -135.17 -179.85 16.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 53.1 111.02 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.11 45.64 2.26 Favored Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.978 -0.849 . . . . 62.33 110.978 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.78 150.35 20.2 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.611 0.83 . . . . 74.52 111.058 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.6 t -89.53 143.56 26.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 63.45 110.435 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.3 mt -75.06 120.86 21.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 51.24 109.319 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.697 HG13 ' O ' ' A' ' 31' ' ' GLU . 3.5 t -113.88 144.68 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 73.14 109.3 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -151.37 130.59 12.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 72.23 108.3 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.651 ' HB2' HD23 ' A' ' 11' ' ' LEU . 61.6 m 58.97 51.38 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 64.41 108.344 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.73 20.36 4.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.504 1.127 . . . . 42.35 111.015 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.697 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.2 OUTLIER -120.35 -176.8 3.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 73.41 110.347 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -112.69 107.98 16.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.452 1.095 . . . . 75.53 109.307 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.818 ' CE ' HG21 ' A' ' 16' ' ' VAL . 0.6 OUTLIER -42.01 152.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 72.11 111.023 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.499 HG21 ' HG3' ' A' ' 10' ' ' GLU . 11.7 t -103.29 164.2 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 64.1 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.55 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.08 131.96 54.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 73.21 109.269 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.529 ' HG3' HG12 ' A' ' 6' ' ' VAL . 7.1 mm100 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 62.03 110.243 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.413 ' O ' ' CG ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.27 -0.641 . . . . 72.41 109.27 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 30.3 m-80 -111.41 139.72 46.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 73.01 109.329 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 46.4 tt0 -49.0 112.36 0.61 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.495 1.122 . . . . 64.21 110.305 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.423 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 114.11 12.13 11.43 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.561 1.163 . . . . 33.22 110.98 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -93.5 153.49 18.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 0.74 . . . . 74.23 109.347 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.443 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.5 t -121.84 139.54 48.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 73.41 109.292 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.576 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -126.09 136.38 52.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 74.53 110.939 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.467 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -131.92 145.88 51.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.54 1.15 . . . . 63.41 109.277 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 9.3 t -89.03 170.92 10.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 53.42 108.321 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -119.22 8.35 11.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 72.23 110.306 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.631 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.3 tp -130.61 -67.89 0.71 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.391 1.057 . . . . 62.35 109.307 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.1 p -69.83 -14.61 62.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 72.13 108.283 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.02 47.35 73.56 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.425 1.078 . . . . 51.42 110.921 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.467 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.5 tt0 -100.42 134.15 43.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 0.757 . . . . 72.43 110.264 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 63.9 t -117.37 128.94 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 74.44 109.328 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.681 HG12 ' HA ' ' A' ' 18' ' ' VAL . 8.3 m -139.3 163.66 25.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.571 1.169 . . . . 73.21 109.258 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.515 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.88 160.25 18.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 65.21 109.296 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.615 ' HA ' HG12 ' A' ' 16' ' ' VAL . 74.0 t -108.25 84.32 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 51.24 109.326 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.52 -42.71 99.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 72.1 109.289 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.407 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -145.6 117.37 8.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 73.31 110.267 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 68.3 tt0 -40.24 159.37 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 64.34 110.288 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.448 ' N ' ' OE1' ' A' ' 14' ' ' GLN . . . -123.58 -146.58 7.08 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.468 1.105 . . . . 52.41 110.95 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -127.13 -52.73 0.15 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 111.097 -0.801 . . . . 74.31 111.097 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.82 -154.06 14.72 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 72.12 110.991 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -107.71 157.71 17.88 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 0.765 . . . . 63.54 110.431 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.645 HD21 ' NE2' ' A' ' 14' ' ' GLN . 88.4 mt -89.84 91.24 8.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 62.02 109.357 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.6 t -78.71 155.7 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 43.2 109.287 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.46 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.0 p -167.82 136.05 2.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 32.14 108.317 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.631 ' SG ' HD23 ' B' ' 11' ' ' LEU . 19.3 p 47.75 66.42 1.04 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 71.33 108.322 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.411 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.62 32.38 0.06 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.517 1.136 . . . . 75.53 111.029 -179.905 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -137.41 -163.1 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 71.01 110.285 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.72 104.87 7.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.2 109.263 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.576 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -45.66 158.07 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 73.14 110.98 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.8 t -107.68 163.67 5.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 71.31 109.326 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.576 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.37 141.56 46.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 74.04 109.32 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.443 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.5 mm100 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 53.33 110.291 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.501 ' HB1' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.359 -0.608 . . . . 50.12 109.359 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 27.0 m-20 61.97 123.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 55.34 109.298 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.403 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 53.6 tt0 -52.29 149.07 5.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.131 . . . . 53.31 110.36 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.432 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 88.12 2.4 80.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 70.11 111.002 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.409 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.8 m-20 -100.69 146.46 27.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 0.771 . . . . 71.31 109.292 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.2 t -111.48 141.58 26.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 60.23 109.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.583 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.9 m-85 -123.27 137.73 54.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.547 1.154 . . . . 74.43 111.02 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.487 ' CD ' HG22 ' A' ' 15' ' ' VAL . 35.2 tttt -116.38 141.09 48.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 61.23 109.291 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -61.71 -25.88 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 33.31 108.311 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 64.76 9.38 5.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 74.23 110.277 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 41.6 mt -129.78 -85.8 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.401 1.063 . . . . 74.12 109.321 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.0 p -58.61 -33.07 69.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 75.22 108.263 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 100.65 37.26 3.77 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.502 1.126 . . . . 65.13 111.008 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.519 ' OE1' HG13 ' A' ' 16' ' ' VAL . 1.4 tt0 -94.17 126.74 39.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 0.768 . . . . 74.13 110.328 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.487 HG22 ' CD ' ' A' ' 8' ' ' LYS . 40.6 t -111.24 133.14 57.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 64.54 109.328 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.82 HG21 ' HE1' ' A' ' 33' ' ' MET . 6.4 m -140.54 165.39 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 64.35 109.3 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.522 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -119.52 156.67 29.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 63.43 109.293 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' B' ' 16' ' ' VAL . 68.5 t -102.61 87.8 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 75.24 109.369 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -42.8 71.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 52.34 109.287 -179.921 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.5 tp10 -144.02 109.53 5.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.07 . . . . 62.21 110.348 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -64.67 149.39 49.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 73.23 110.26 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.02 -171.55 12.62 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.469 1.106 . . . . 73.14 111.065 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.91 49.12 1.78 Allowed Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.995 -0.842 . . . . 75.12 110.995 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.8 170.99 34.27 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.976 -0.85 . . . . 74.03 110.976 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.9 m -113.43 141.04 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.438 0.728 . . . . 72.01 110.436 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.574 HD21 ' NE2' ' B' ' 14' ' ' GLN . 5.3 mt -81.14 121.56 26.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 72.23 109.345 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -113.89 152.33 15.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 63.31 109.286 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 27.4 t -160.4 129.14 4.81 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.512 1.133 . . . . 74.33 108.32 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 85.1 m 61.67 40.73 12.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.586 1.179 . . . . 55.33 108.322 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.78 24.17 57.02 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.522 1.139 . . . . 71.32 110.927 179.903 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.432 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.9 tt0 -128.36 157.87 39.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.608 0.828 . . . . 72.35 110.321 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.432 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.3 m-20 -86.97 101.88 13.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.11 109.275 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.82 ' HE1' HG21 ' A' ' 16' ' ' VAL . 1.6 mtm -38.71 127.75 1.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.5 110.927 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 8.0 t -82.1 163.21 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 75.44 109.317 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.583 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.49 146.81 36.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.15 . . . . 74.44 109.318 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.401 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 2.9 mm100 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 50.52 110.318 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.62 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.282 -0.636 . . . . 61.43 109.282 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.439 ' O ' ' O ' ' B' ' 3' ' ' GLU . 37.1 m-80 -114.63 48.42 1.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 74.23 109.353 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.676 ' HA ' HG12 ' B' ' 18' ' ' VAL . 22.1 tt0 58.36 149.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 74.44 110.296 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.535 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . 72.12 4.47 59.59 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.486 1.116 . . . . 71.23 111.001 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.546 ' O ' HG23 ' B' ' 18' ' ' VAL . 0.2 OUTLIER -95.87 143.97 26.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 0.802 . . . . 74.14 109.311 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.639 HG12 ' HG3' ' B' ' 36' ' ' GLN . 13.5 t -105.82 139.29 27.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 71.33 109.296 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.579 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -130.07 127.93 40.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 74.33 111.059 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.546 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 16.7 tttt -125.82 164.12 21.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 62.41 109.314 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.465 ' O ' ' HG2' ' B' ' 8' ' ' LYS . 8.4 t -100.9 170.32 8.38 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 60.4 108.307 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.724 ' HG3' HG21 ' B' ' 34' ' ' VAL . 0.8 OUTLIER -116.45 10.98 14.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 71.34 110.229 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.605 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.5 tp -135.91 -68.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 60.42 109.261 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.433 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 21.6 p -63.47 -16.27 60.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 74.43 108.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.08 41.75 92.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.502 1.126 . . . . 62.54 110.935 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.574 ' NE2' HD21 ' A' ' 26' ' ' LEU . 4.4 tt0 -97.75 136.01 38.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.409 0.711 . . . . 65.04 110.334 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.496 HG22 ' CD ' ' B' ' 8' ' ' LYS . 38.6 t -119.07 133.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 50.33 109.288 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' A' ' 18' ' ' VAL . 8.5 m -142.41 162.86 18.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.167 . . . . 65.51 109.331 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.535 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 0.2 OUTLIER -110.14 164.41 12.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 70.13 109.314 -179.947 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.676 HG12 ' HA ' ' B' ' 3' ' ' GLU . 93.9 t -112.29 86.16 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 52.24 109.311 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.475 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.5 OUTLIER -64.92 -41.86 95.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 64.12 109.304 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.459 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 4.2 tp10 -143.27 127.79 17.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.561 1.163 . . . . 74.33 110.331 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.46 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 33.3 tt0 -61.7 158.0 16.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 63.12 110.27 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.46 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -139.58 -176.86 15.14 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.494 1.121 . . . . 71.43 110.945 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.69 47.52 1.02 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 111.04 -0.824 . . . . 54.53 111.04 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.9 -153.4 5.86 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.025 -0.83 . . . . 75.3 111.025 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.491 HG21 ' OD2' ' B' ' 32' ' ' ASP . 15.0 m -127.48 143.98 51.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.774 . . . . 73.22 110.396 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 ' OE1' ' A' ' 14' ' ' GLN . 19.7 mt -93.59 84.04 4.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 73.4 109.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.452 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 5.6 t -82.83 161.15 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 74.55 109.284 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.452 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 15.1 p -177.93 130.71 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.431 1.082 . . . . 63.43 108.322 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.605 ' SG ' HD23 ' B' ' 11' ' ' LEU . 17.8 p 46.52 65.05 1.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.166 . . . . 74.32 108.327 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.41 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.01 38.17 0.3 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.471 1.107 . . . . 74.02 111.022 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -149.16 144.0 26.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 71.42 110.372 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.491 ' OD2' HG21 ' B' ' 25' ' ' THR . 2.5 t0 -84.77 98.53 10.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.594 1.184 . . . . 53.13 109.313 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.596 ' CE ' HG21 ' B' ' 16' ' ' VAL . 2.0 ttm -37.73 129.42 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 75.11 111.022 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.724 HG21 ' HG3' ' B' ' 10' ' ' GLU . 3.2 t -80.79 160.02 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.152 . . . . 40.32 109.253 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.579 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.75 151.22 24.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 72.15 109.309 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.639 ' HG3' HG12 ' B' ' 6' ' ' VAL . 1.9 mm100 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.46 1.1 . . . . 74.01 110.297 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.61 ' HB2' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.314 -0.624 . . . . 53.51 109.314 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -134.8 146.49 49.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 70.12 109.373 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.1 tt0 -52.52 115.1 1.61 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 70.22 110.273 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 105.07 5.66 40.54 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.515 1.134 . . . . 53.23 110.982 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -92.59 148.21 22.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 0.75 . . . . 72.22 109.326 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.6 t -110.82 140.15 31.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 64.3 109.331 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.61 ' OH ' ' HB2' ' A' ' 1' ' ' ALA . 6.8 m-85 -123.39 139.7 53.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 73.42 110.992 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.605 ' HG3' HG22 ' A' ' 15' ' ' VAL . 60.3 tttt -120.22 126.87 51.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 74.12 109.295 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.446 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 46.4 t -49.4 -31.17 9.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 64.32 108.226 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.446 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.2 mm-40 69.71 4.24 4.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 72.41 110.31 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.426 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 6.1 mt -122.92 -85.8 0.65 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 53.11 109.275 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 27.7 p -57.8 -36.96 72.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 54.3 108.26 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.49 35.69 2.81 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.442 1.089 . . . . 72.33 110.951 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.86 ' OE1' HD21 ' B' ' 26' ' ' LEU . 3.5 tt0 -93.53 126.68 38.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 0.771 . . . . 74.32 110.28 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.605 HG22 ' HG3' ' A' ' 8' ' ' LYS . 25.9 t -118.18 126.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.432 1.082 . . . . 74.52 109.316 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.717 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.3 m -138.67 164.51 26.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 51.13 109.338 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.613 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -116.65 149.95 38.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.592 1.183 . . . . 60.01 109.326 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.842 ' HA ' HG12 ' B' ' 16' ' ' VAL . 55.0 t -95.96 85.2 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 64.55 109.278 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 36.2 tp -65.62 -42.53 91.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.358 1.036 . . . . 74.53 109.309 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 21.4 tp10 -140.32 119.2 12.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 74.34 110.292 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -66.48 151.94 46.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 74.21 110.282 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.38 -179.53 17.64 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.499 1.124 . . . . 40.44 110.972 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.53 48.79 2.34 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.976 -0.85 . . . . 73.02 110.976 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.05 151.87 23.03 Favored Glycine 0 CA--C 1.531 1.053 0 N-CA-C 110.978 -0.849 . . . . 53.22 110.978 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.3 t -92.93 145.18 24.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 50.42 110.408 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.678 HD21 ' NE2' ' B' ' 14' ' ' GLN . 13.2 mt -83.69 111.08 18.82 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.093 . . . . 60.51 109.255 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.474 HG22 ' O ' ' A' ' 31' ' ' GLU . 1.6 t -107.56 149.76 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 73.32 109.266 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.2 t -158.83 134.41 8.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 71.34 108.307 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 80.2 m 57.78 51.47 9.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.439 1.087 . . . . 73.31 108.253 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.79 26.38 8.05 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.444 1.09 . . . . 64.44 111.045 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.559 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 0.3 OUTLIER -131.46 -178.95 5.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 71.35 110.285 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.559 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 2.4 p-10 -109.52 102.49 11.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 73.51 109.28 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.629 ' HE2' ' HB3' ' A' ' 26' ' ' LEU . 7.2 mtm -33.81 149.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.553 1.158 . . . . 74.55 111.036 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.415 HG12 ' N ' ' A' ' 35' ' ' LYS . 16.8 t -101.72 163.93 3.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.58 1.175 . . . . 75.34 109.316 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -115.9 138.79 50.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 55.13 109.323 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 5.2 mm100 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.6 1.188 . . . . 72.32 110.361 179.978 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.449 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.32 -0.622 . . . . 53.3 109.32 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.401 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 89.8 m-20 -50.46 135.38 22.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 74.0 109.27 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -52.35 141.96 18.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 75.04 110.275 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.7 13.2 81.86 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.517 1.135 . . . . 75.44 111.034 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.401 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 42.6 m-20 -94.96 143.52 26.41 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.46 0.741 . . . . 74.21 109.245 -179.924 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.536 HG22 ' HG3' ' B' ' 17' ' ' LYS . 15.5 t -104.92 138.89 27.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 74.24 109.283 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CZ ' ' HB2' ' B' ' 35' ' ' LYS . 12.4 m-85 -123.26 129.13 50.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 40.13 111.041 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.612 ' HG3' HG22 ' B' ' 15' ' ' VAL . 1.0 OUTLIER -128.09 151.75 48.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.575 1.172 . . . . 75.11 109.248 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.442 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 20.2 t -97.32 168.06 10.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.22 108.349 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 44.2 mm-40 -111.35 -2.89 15.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 71.54 110.25 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 1.039 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.0 -76.42 0.58 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 74.34 109.309 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.9 p -60.57 -26.42 66.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.589 1.181 . . . . 63.23 108.351 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 69.92 28.99 71.17 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.53 1.144 . . . . 70.03 110.989 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.678 ' NE2' HD21 ' A' ' 26' ' ' LEU . 2.2 tt0 -81.17 140.16 35.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 0.79 . . . . 72.34 110.297 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.612 HG22 ' HG3' ' B' ' 8' ' ' LYS . 39.5 t -123.04 130.7 74.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.454 1.096 . . . . 70.33 109.358 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.842 HG12 ' HA ' ' A' ' 18' ' ' VAL . 23.1 m -139.83 163.62 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 52.0 109.3 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.536 ' HG3' HG22 ' B' ' 6' ' ' VAL . 1.1 tttt -111.56 161.04 16.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 64.33 109.252 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.717 ' HA ' HG12 ' A' ' 16' ' ' VAL . 61.2 t -108.29 87.02 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 70.54 109.331 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' B' ' 19' ' ' LEU . 0.2 OUTLIER -67.1 -42.02 85.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 74.04 109.259 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 21' ' ' GLU . 22.1 tp10 -139.41 123.63 18.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 65.05 110.291 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 20' ' ' GLU . 46.5 mt-10 -38.36 158.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 73.01 110.295 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.458 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -131.46 150.18 19.42 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.492 1.12 . . . . 74.54 110.995 179.929 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.76 37.95 3.45 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.997 -0.841 . . . . 73.11 110.997 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.6 -147.21 4.62 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.94 -0.864 . . . . 55.54 110.94 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 5.7 m -130.21 147.89 51.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 52.3 110.387 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.86 HD21 ' OE1' ' A' ' 14' ' ' GLN . 28.4 mt -92.66 90.8 7.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 75.22 109.255 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.6 HG13 ' O ' ' B' ' 31' ' ' GLU . 8.9 t -81.24 147.95 5.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.576 1.173 . . . . 62.34 109.331 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.502 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 26.1 p -162.38 137.81 7.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 65.1 108.272 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 1.039 ' SG ' HD12 ' B' ' 11' ' ' LEU . 30.5 p 47.46 67.61 0.78 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 73.45 108.329 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.406 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.68 32.65 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.5 1.125 . . . . 51.2 111.039 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.6 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -139.37 -163.93 1.58 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.549 0.793 . . . . 73.41 110.332 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -132.35 103.33 6.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 70.03 109.282 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.416 ' HG3' ' SG ' ' B' ' 28' ' ' CYS . 6.5 ttm -39.6 155.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.547 1.154 . . . . 73.02 111.001 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -103.09 158.29 4.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 64.31 109.274 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CZ ' ' B' ' 7' ' ' TYR . 2.9 tptt -107.08 134.32 50.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 74.41 109.329 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.455 ' N ' ' HD2' ' B' ' 35' ' ' LYS . 6.1 mm100 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 72.3 110.273 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.418 ' O ' ' O ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.348 -0.612 . . . . 71.01 109.348 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.418 ' O ' ' O ' ' A' ' 1' ' ' ALA . 79.4 m-20 45.55 94.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 74.24 109.281 -179.917 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.4 tt0 -44.53 129.56 6.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 72.04 110.314 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.04 18.7 30.88 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 40.23 111.075 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -99.45 149.18 23.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 0.751 . . . . 60.3 109.351 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.473 HG12 ' HG3' ' A' ' 36' ' ' GLN . 3.3 t -113.45 140.42 33.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 70.52 109.339 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.58 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 6.7 m-85 -126.28 137.39 53.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 72.04 111.049 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.526 ' HD2' HG22 ' A' ' 15' ' ' VAL . 66.5 tttt -117.32 129.4 55.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 32.22 109.284 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.478 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 43.1 t -49.6 -34.29 17.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 64.5 108.318 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.478 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 0.1 OUTLIER 72.84 8.41 5.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 71.41 110.255 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.467 HD23 ' HA ' ' A' ' 11' ' ' LEU . 17.0 mt -129.81 -84.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 71.24 109.36 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.4 p -58.1 -36.42 72.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.1 108.217 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.8 33.37 3.56 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.482 1.114 . . . . 74.42 111.009 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.499 HE22 HD23 ' B' ' 26' ' ' LEU . 3.2 tt0 -91.17 128.14 36.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 54.32 110.358 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.526 HG22 ' HD2' ' A' ' 8' ' ' LYS . 47.4 t -119.22 128.43 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 63.24 109.328 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.624 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.7 m -139.46 163.67 25.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 52.13 109.281 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.535 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.4 ttmm -118.34 159.18 23.87 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.466 1.103 . . . . 75.13 109.267 -179.921 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.696 ' HA ' HG12 ' B' ' 16' ' ' VAL . 55.1 t -102.14 87.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 62.13 109.297 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tp -69.74 -42.21 74.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 52.01 109.262 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.44 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.2 tp10 -131.54 114.49 14.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 65.54 110.284 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -48.72 156.09 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 74.03 110.297 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.44 168.11 25.93 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.555 1.159 . . . . 53.21 110.958 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.04 44.87 1.45 Allowed Glycine 0 CA--C 1.531 1.073 0 N-CA-C 110.966 -0.854 . . . . 73.14 110.966 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.68 170.61 35.26 Favored Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.005 -0.838 . . . . 24.43 111.005 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.3 m -104.27 138.34 40.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 0.749 . . . . 73.45 110.354 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.543 HD21 ' NE2' ' B' ' 14' ' ' GLN . 4.1 mt -79.57 117.54 20.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 74.43 109.283 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 42.6 t -106.66 146.91 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 74.15 109.3 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 31.3 t -159.02 125.32 4.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 44.35 108.264 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 62.1 m 59.88 52.07 5.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 74.22 108.327 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.44 23.33 1.98 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.448 1.093 . . . . 43.32 111.022 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.439 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 29.3 tt0 -129.03 145.54 51.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 0.771 . . . . 70.55 110.25 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.439 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -78.57 102.38 7.9 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.498 1.124 . . . . 75.14 109.286 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.468 ' HE1' HG21 ' A' ' 16' ' ' VAL . 1.6 mtm -35.98 126.61 0.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 71.11 110.991 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.413 HG12 ' N ' ' A' ' 35' ' ' LYS . 19.3 t -79.54 163.04 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 74.44 109.338 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.58 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.53 138.79 50.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 64.5 109.253 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.473 ' HG3' HG12 ' A' ' 6' ' ' VAL . 4.8 mm100 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 63.04 110.277 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.283 -0.636 . . . . 74.54 109.283 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.462 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 4.2 p-10 -122.31 142.35 50.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 72.34 109.364 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.425 ' C ' ' O ' ' B' ' 2' ' ' ASN . 40.8 tt0 -36.85 136.24 0.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.552 1.157 . . . . 75.13 110.333 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 84.4 10.63 79.54 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.522 1.139 . . . . 65.23 111.006 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.462 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 9.6 m-20 -94.1 148.86 21.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 71.33 109.253 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.501 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -119.24 136.29 56.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 71.43 109.265 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.872 ' CD2' HD12 ' B' ' 26' ' ' LEU . 6.7 m-85 -127.57 131.68 49.96 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 64.33 111.024 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.534 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 12.4 tttm -125.51 153.19 43.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 52.15 109.255 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.411 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 7.2 t -91.53 170.05 10.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 63.45 108.307 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -116.9 9.65 13.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.609 1.193 . . . . 65.41 110.261 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.421 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.0 tp -135.7 -69.05 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 75.41 109.346 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 14.3 p -66.41 -11.68 52.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 62.11 108.345 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.82 45.82 55.18 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.511 1.132 . . . . 72.13 111.096 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.543 ' NE2' HD21 ' A' ' 26' ' ' LEU . 3.3 tt0 -97.93 140.78 31.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 51.22 110.328 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.44 ' HB ' ' HB3' ' A' ' 20' ' ' GLU . 23.5 t -122.38 132.33 71.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 41.53 109.361 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.696 HG12 ' HA ' ' A' ' 18' ' ' VAL . 25.1 m -140.96 163.22 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.469 1.106 . . . . 61.12 109.265 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.552 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -114.22 164.74 13.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 64.4 109.327 179.957 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.624 ' HA ' HG12 ' A' ' 16' ' ' VAL . 81.0 t -111.32 87.77 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 50.22 109.321 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 tp -64.49 -41.88 96.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.103 . . . . 74.21 109.275 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.427 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 3.3 tp10 -137.6 128.28 26.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 73.25 110.291 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.2 tt0 -42.05 152.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 74.42 110.301 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.454 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -121.98 -168.84 13.41 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.543 1.152 . . . . 70.24 111.017 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -120.78 -53.95 0.24 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.955 -0.858 . . . . 71.23 110.955 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.54 -144.8 2.13 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.977 -0.849 . . . . 73.45 110.977 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.1 m -120.78 156.58 31.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 43.51 110.398 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.872 HD12 ' CD2' ' B' ' 7' ' ' TYR . 16.6 mt -85.56 84.16 7.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 73.21 109.275 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.432 ' O ' ' HA ' ' A' ' 26' ' ' LEU . 38.3 t -80.19 153.63 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.102 . . . . 72.13 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.465 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.4 p -172.42 128.81 0.55 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 54.12 108.29 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.486 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.37 66.52 1.04 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 72.23 108.291 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.12 31.59 0.04 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 53.13 110.992 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.4 130.38 24.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.747 . . . . 73.43 110.297 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.5 OUTLIER -77.17 93.83 3.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 61.13 109.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.605 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -37.29 125.03 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 63.14 111.02 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -77.52 161.02 4.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 74.32 109.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.571 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.24 145.66 32.4 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 1.155 . . . . 75.32 109.304 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.501 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.1 mm100 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 73.54 110.303 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.478 ' HB1' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.264 -0.643 . . . . 54.55 109.264 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 19.5 m-20 -147.97 129.17 14.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 74.12 109.316 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 -67.91 114.93 6.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 74.33 110.332 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.43 5.93 55.43 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.48 1.113 . . . . 74.24 110.958 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -100.32 149.48 23.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 0.753 . . . . 74.11 109.306 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -112.67 142.31 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 65.04 109.329 179.917 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -129.77 132.5 46.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 74.44 111.012 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.682 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.1 ttpt -107.01 163.96 12.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.477 1.11 . . . . 71.52 109.305 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 42.3 t -82.58 -23.06 34.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.135 . . . . 71.11 108.358 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.484 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 23.1 mm-40 61.08 12.75 4.19 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.518 1.136 . . . . 73.24 110.277 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.67 HD11 ' OE1' ' A' ' 31' ' ' GLU . 19.7 mt -132.87 -86.51 0.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 65.14 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.1 p -58.24 -33.59 69.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.164 . . . . 74.0 108.238 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 102.21 34.85 4.09 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.46 1.1 . . . . 73.02 111.013 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.559 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.9 tt0 -94.41 131.96 39.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 0.755 . . . . 65.5 110.301 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.682 HG22 ' HG3' ' A' ' 8' ' ' LYS . 44.6 t -118.03 134.35 61.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 74.2 109.321 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.603 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.6 m -140.93 163.21 22.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.432 1.083 . . . . 63.24 109.256 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.468 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -112.51 163.81 14.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 51.4 109.271 179.959 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.515 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.0 t -112.24 86.69 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 61.4 109.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.588 HD22 HG11 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -65.55 -41.76 92.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 71.44 109.307 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -145.76 110.3 5.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.408 1.068 . . . . 64.02 110.332 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -53.79 155.93 3.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 72.32 110.245 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.32 -168.98 11.74 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.56 1.163 . . . . 74.44 111.065 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.57 -49.77 4.74 Favored Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.986 -0.846 . . . . 73.41 110.986 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.72 161.77 48.31 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.932 -0.867 . . . . 52.42 110.932 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.4 t -94.93 161.78 14.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 62.34 110.425 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.532 HD13 ' HE1' ' A' ' 33' ' ' MET . 1.4 mt -84.58 122.44 29.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 75.45 109.323 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 6.1 t -116.0 148.5 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 64.22 109.227 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.9 t -157.3 129.82 7.43 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.431 1.082 . . . . 65.32 108.251 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.9 m 57.15 44.45 22.36 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 50.33 108.338 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.28 30.54 48.49 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.432 1.083 . . . . 32.03 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.67 ' OE1' HD11 ' A' ' 11' ' ' LEU . 13.9 tt0 -131.32 153.0 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 74.41 110.274 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 55.9 m-20 -86.17 102.69 14.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 72.1 109.318 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.532 ' HE1' HD13 ' A' ' 26' ' ' LEU . 5.0 mtp -39.75 138.43 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 75.42 110.978 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.484 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 11.8 t -95.79 163.98 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 73.22 109.304 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -105.12 137.13 43.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 74.12 109.294 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.9 mm100 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.402 1.064 . . . . 73.44 110.35 179.939 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.286 -0.635 . . . . 32.24 109.286 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.402 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 3.3 m120 -119.88 133.28 55.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 63.02 109.288 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -44.17 127.47 5.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 73.41 110.266 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.46 13.87 54.7 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.55 1.156 . . . . 73.31 111.03 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.402 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 25.7 m-20 -89.43 145.74 25.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 72.12 109.285 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -112.13 139.67 35.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 70.5 109.264 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -128.82 130.54 47.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 73.31 111.04 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.614 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -124.25 161.9 24.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 62.12 109.257 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.437 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 6.4 t -100.54 166.17 11.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 65.42 108.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.628 ' HG3' HG21 ' B' ' 34' ' ' VAL . 2.5 mm-40 -114.64 10.54 16.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 64.13 110.38 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.566 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.7 tp -133.55 -69.39 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 74.35 109.349 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.431 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -68.25 -12.71 61.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 74.15 108.39 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.99 45.19 72.2 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.475 1.109 . . . . 34.13 110.983 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.529 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.0 tt0 -98.16 139.74 33.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 65.31 110.252 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.614 HG22 ' HB2' ' B' ' 8' ' ' LYS . 48.9 t -118.28 134.36 62.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 63.45 109.313 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.929 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.7 m -143.51 163.04 16.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 63.15 109.318 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.473 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 2.6 ttmp? -114.79 163.06 16.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 75.44 109.274 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.603 ' HA ' HG12 ' A' ' 16' ' ' VAL . 55.9 t -110.94 86.01 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 75.43 109.304 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -40.92 83.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.185 . . . . 55.43 109.265 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -140.53 116.76 10.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 71.15 110.335 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -44.6 158.77 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 73.52 110.245 -179.909 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.414 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -128.12 -167.45 12.24 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.437 1.085 . . . . 70.54 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.15 -43.63 0.91 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.965 -0.854 . . . . 71.34 110.965 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -84.21 -151.64 13.28 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 110.972 -0.851 . . . . 54.34 110.972 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -119.81 144.83 47.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 0.747 . . . . 53.34 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.559 HD21 ' NE2' ' A' ' 14' ' ' GLN . 48.8 mt -77.15 91.87 3.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 72.32 109.323 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 65.9 t -83.3 148.84 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 62.12 109.29 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.439 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 7.8 p -163.57 125.58 2.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 51.34 108.349 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.566 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.0 p 48.87 66.64 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 54.24 108.307 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.03 29.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.468 1.105 . . . . 33.12 110.954 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.466 ' N ' ' O ' ' B' ' 29' ' ' CYS . 40.0 tt0 -141.84 128.69 20.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 0.779 . . . . 63.01 110.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.3 p30 -73.19 100.6 3.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 65.43 109.266 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.929 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.33 120.87 0.68 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 64.43 110.923 -179.946 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.628 HG21 ' HG3' ' B' ' 10' ' ' GLU . 3.0 t -72.95 161.41 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 75.12 109.29 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.587 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.44 146.63 32.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 74.41 109.275 -179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.546 ' NE2' ' HD3' ' B' ' 8' ' ' LYS . 1.4 mm100 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 73.23 110.226 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.643 ' HB1' ' OD2' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.312 -0.625 . . . . 55.51 109.312 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.546 ' O ' ' C ' ' A' ' 3' ' ' GLU . 80.1 m-20 -91.52 125.76 36.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 74.11 109.311 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.546 ' C ' ' O ' ' A' ' 2' ' ' ASN . 64.4 tt0 -26.08 125.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 72.55 110.289 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.92 22.06 9.14 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.511 1.132 . . . . 63.34 110.972 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.643 ' OD2' ' HB1' ' A' ' 1' ' ' ALA . 5.9 m-20 -95.31 124.21 39.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.412 0.713 . . . . 71.24 109.283 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.551 HG12 ' HG3' ' A' ' 36' ' ' GLN . 24.4 t -95.73 136.76 25.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 71.12 109.299 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 8.0 m-85 -126.96 149.18 49.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 74.53 111.027 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.448 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 78.3 tttt -134.39 157.48 46.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.44 109.248 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.2 t -100.07 129.84 46.16 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.084 . . . . 74.21 108.253 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 40.0 mm-40 -89.08 36.89 0.83 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.443 1.089 . . . . 73.11 110.279 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.466 HD12 ' HB2' ' A' ' 29' ' ' CYS . 44.3 mt -141.14 -78.69 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.569 1.168 . . . . 64.41 109.252 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -68.33 -47.22 68.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 40.21 108.28 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.93 37.71 2.3 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.541 1.15 . . . . 74.43 111.026 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.497 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.3 tt0 -93.49 141.92 27.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 75.04 110.255 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.479 HG21 ' OE1' ' B' ' 20' ' ' GLU . 57.4 t -123.38 134.36 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 55.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.3 m -140.01 163.83 23.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.452 1.095 . . . . 70.21 109.284 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.623 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -115.06 150.91 35.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.154 . . . . 71.1 109.294 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.721 ' HA ' HG12 ' B' ' 16' ' ' VAL . 40.9 t -96.97 85.7 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 62.4 109.266 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.682 HD13 ' O ' ' A' ' 19' ' ' LEU . 1.1 tm? -66.71 -42.07 86.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 74.42 109.315 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -138.01 108.25 6.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 70.04 110.358 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.9 pt-20 -55.47 152.44 8.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 61.21 110.348 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.55 -168.0 11.6 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 71.13 110.997 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.53 -47.15 2.6 Favored Glycine 0 CA--C 1.531 1.046 0 N-CA-C 110.983 -0.847 . . . . 71.24 110.983 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -67.87 173.14 31.58 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.956 -0.857 . . . . 70.32 110.956 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.2 m -108.36 148.79 29.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 74.03 110.38 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.412 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 10.8 mt -82.17 114.59 20.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 75.45 109.29 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.729 HG13 ' O ' ' A' ' 31' ' ' GLU . 28.0 t -107.5 143.01 18.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 71.45 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 14.8 t -150.12 131.26 14.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.12 108.326 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.466 ' HB2' HD12 ' A' ' 11' ' ' LEU . 61.9 m 57.02 54.14 7.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 65.01 108.321 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.12 24.32 2.1 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 53.23 110.983 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.729 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -125.89 176.91 6.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 0.76 . . . . 73.1 110.329 179.901 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -106.15 106.91 17.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 71.44 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.412 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 12.3 mtp -42.88 145.82 0.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.125 . . . . 74.1 110.965 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.4 t -100.27 163.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 71.23 109.31 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.64 134.82 53.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 50.15 109.274 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.551 ' HG3' HG12 ' A' ' 6' ' ' VAL . 7.5 mm100 . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.472 1.107 . . . . 64.54 110.328 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.428 ' O ' ' C ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.341 -0.615 . . . . 45.14 109.341 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.428 ' C ' ' O ' ' B' ' 1' ' ' ALA . 5.5 m120 38.07 88.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 75.11 109.323 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' B' ' 2' ' ' ASN . 49.3 tt0 -37.87 124.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 71.14 110.314 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 105.91 20.33 9.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.604 1.19 . . . . 61.31 110.958 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -97.17 149.93 21.45 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 0.777 . . . . 65.51 109.317 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.491 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.1 t -115.41 139.29 42.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.13 109.347 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.628 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.6 m-85 -125.27 141.27 52.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 72.52 110.994 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.592 ' HB2' HG22 ' B' ' 15' ' ' VAL . 27.4 tttt -135.65 152.51 51.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 64.1 109.33 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 18.9 t -98.87 167.43 10.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.152 . . . . 74.41 108.266 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.451 ' CG ' HG21 ' B' ' 34' ' ' VAL . 0.4 OUTLIER -110.7 -7.49 14.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 73.02 110.35 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 1.047 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -107.71 -76.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 63.14 109.33 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.1 p -61.33 -30.07 70.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 74.12 108.36 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 74.01 28.87 63.7 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.536 1.148 . . . . 64.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.434 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.0 OUTLIER -84.94 141.02 30.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 0.803 . . . . 73.33 110.309 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.592 HG22 ' HB2' ' B' ' 8' ' ' LYS . 45.1 t -126.16 131.08 72.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.591 1.182 . . . . 61.13 109.303 -179.934 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 1.101 HG22 ' HE3' ' B' ' 33' ' ' MET . 28.8 m -138.42 163.37 28.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 73.12 109.263 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.541 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.4 tttm -111.61 158.26 19.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 75.15 109.32 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' A' ' 16' ' ' VAL . 56.0 t -103.36 85.67 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 62.33 109.345 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.633 HD13 ' O ' ' B' ' 19' ' ' LEU . 1.2 tm? -66.84 -40.96 88.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 72.03 109.223 -179.905 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.479 ' OE1' HG21 ' A' ' 15' ' ' VAL . 10.6 mt-10 -137.92 113.11 9.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 72.33 110.343 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' B' ' 1' ' ' ALA . 43.2 mt-10 -41.7 154.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 71.3 110.285 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.497 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.69 -149.41 7.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.511 1.132 . . . . 71.21 110.98 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -136.81 -50.21 0.07 OUTLIER Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.027 -0.829 . . . . 60.42 111.027 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.38 -150.54 2.06 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.066 -0.814 . . . . 74.12 111.066 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.5 m -121.45 150.24 41.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 0.798 . . . . 45.3 110.403 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.424 HD21 ' NE2' ' A' ' 14' ' ' GLN . 11.9 mt -88.7 91.77 8.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 72.54 109.326 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -79.09 152.8 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.427 1.08 . . . . 72.34 109.334 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.51 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 18.0 p -164.31 137.95 5.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 75.23 108.32 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 1.047 ' SG ' HD12 ' B' ' 11' ' ' LEU . 28.7 p 46.0 68.11 0.64 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 1.166 . . . . 62.14 108.319 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.416 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.1 36.58 0.14 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.455 1.097 . . . . 74.23 111.0 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.49 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -145.64 -165.64 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.419 0.717 . . . . 73.21 110.327 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 41.2 p-10 -128.35 107.15 9.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 73.42 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 33' ' ' MET . . . . . 1.101 ' HE3' HG22 ' B' ' 16' ' ' VAL . 0.9 OUTLIER -41.57 157.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.427 1.079 . . . . 55.45 110.99 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.451 HG21 ' CG ' ' B' ' 10' ' ' GLU . 3.4 t -104.77 164.11 3.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 65.54 109.238 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.628 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -114.14 144.75 42.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 71.04 109.27 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.491 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.0 mm100 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.16 . . . . 60.11 110.258 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.952 ' O ' HG11 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.295 -0.631 . . . . 71.51 109.295 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -65.68 126.08 27.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 73.25 109.32 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 68.9 tt0 -39.1 110.41 0.14 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 74.1 110.255 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.6 14.95 24.15 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.545 1.153 . . . . 74.54 111.017 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.31 151.08 24.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 0.732 . . . . 63.44 109.273 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.7 t -115.98 146.38 20.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.41 1.069 . . . . 72.12 109.337 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.0 m-85 -131.39 132.11 44.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 70.12 110.986 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.9 tttt -108.3 160.57 15.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 53.41 109.332 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.434 ' O ' ' OE1' ' A' ' 31' ' ' GLU . 41.4 t -80.98 -27.27 36.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 70.14 108.334 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.525 ' HG3' HG21 ' A' ' 34' ' ' VAL . 13.1 mm-40 66.92 7.24 5.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 74.21 110.298 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -128.4 -87.76 0.55 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 62.14 109.225 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.6 p -55.26 -35.02 64.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 72.54 108.29 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.93 35.93 3.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.502 1.126 . . . . 63.4 110.995 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.469 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.6 tt0 -93.99 136.25 34.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 0.775 . . . . 65.43 110.256 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.626 HG22 ' HG3' ' A' ' 8' ' ' LYS . 21.9 t -121.19 133.25 68.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 64.14 109.293 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.578 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.4 m -141.02 163.18 21.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 74.23 109.321 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.544 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.2 ttmm -116.55 162.0 18.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 63.02 109.262 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.952 HG11 ' O ' ' A' ' 1' ' ' ALA . 7.6 t -105.35 88.0 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.504 1.128 . . . . 61.43 109.339 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.4 tp -67.22 -42.19 84.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 73.53 109.289 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.406 ' OE2' ' N ' ' A' ' 21' ' ' GLU . 5.9 tp10 -141.19 129.01 21.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 61.11 110.319 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.514 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 4.8 mt-10 -67.03 160.71 25.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 72.53 110.345 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.01 -177.28 23.04 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.491 1.119 . . . . 42.14 111.055 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.0 43.12 1.74 Allowed Glycine 0 CA--C 1.531 1.067 0 N-CA-C 110.967 -0.853 . . . . 62.12 110.967 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -153.45 170.71 32.29 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.975 -0.85 . . . . 71.53 110.975 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -111.2 141.78 44.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 0.796 . . . . 72.31 110.418 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 2.7 mt -78.64 124.17 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 72.22 109.275 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.2 t -115.84 147.45 19.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 71.44 109.298 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.3 t -154.49 130.18 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 52.52 108.381 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 66.5 m 57.89 42.25 23.39 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 75.2 108.343 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.25 30.03 60.71 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.503 1.127 . . . . 72.11 110.944 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.507 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.4 tt0 -131.75 156.13 46.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 0.751 . . . . 71.2 110.314 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.507 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 31.3 m-20 -85.32 99.23 11.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.423 1.077 . . . . 72.42 109.304 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.505 ' CE ' HG21 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -36.15 131.61 0.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 72.51 111.041 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.525 HG21 ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.85 163.01 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 61.33 109.361 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.11 141.86 42.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 52.24 109.291 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.3 mm100 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 63.32 110.332 -179.966 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.575 ' H1 ' ' HB2' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.275 -0.639 . . . . 62.13 109.275 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 35.4 m-80 51.45 98.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.486 1.116 . . . . 72.31 109.28 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 43.5 tt0 -46.66 134.83 9.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 74.3 110.313 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.27 8.91 56.13 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.583 1.177 . . . . 74.24 111.033 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -89.46 148.06 23.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 0.768 . . . . 75.44 109.356 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.688 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -117.38 139.46 44.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 54.14 109.221 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.9 m-85 -130.1 128.05 41.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 60.31 110.993 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.836 ' HB2' HG22 ' B' ' 15' ' ' VAL . 2.4 tttt -123.97 160.29 27.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.56 1.162 . . . . 51.14 109.314 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.433 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 27.3 t -102.43 168.59 9.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 73.01 108.286 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -107.69 -17.87 13.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.414 1.071 . . . . 73.22 110.291 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.547 HD12 ' SG ' ' B' ' 29' ' ' CYS . 3.2 mt -97.95 -76.2 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 73.13 109.297 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.5 p -62.75 -23.09 67.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 45.33 108.268 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 64.19 28.35 72.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.471 1.107 . . . . 54.44 110.982 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.487 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -82.03 138.2 34.91 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 0.754 . . . . 74.13 110.245 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.836 HG22 ' HB2' ' B' ' 8' ' ' LYS . 25.9 t -117.32 134.9 59.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 74.51 109.291 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.636 HG12 ' HA ' ' A' ' 18' ' ' VAL . 14.4 m -141.33 162.72 21.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.596 1.185 . . . . 65.12 109.331 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.514 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.1 ttpt -110.06 160.67 16.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.473 1.108 . . . . 65.42 109.298 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.578 ' HA ' HG12 ' A' ' 16' ' ' VAL . 35.6 t -108.45 85.82 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 71.11 109.312 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.474 HD22 HG11 ' A' ' 15' ' ' VAL . 0.4 OUTLIER -67.9 -40.07 83.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 71.13 109.314 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -141.98 114.8 8.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 75.44 110.238 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.575 ' HB2' ' H1 ' ' B' ' 1' ' ' ALA . 3.8 pt-20 -43.0 156.22 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 53.2 110.3 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.469 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.25 -165.03 12.22 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.491 1.119 . . . . 70.45 110.924 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.88 -46.45 0.51 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.009 -0.836 . . . . 55.13 111.009 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.13 -143.72 1.73 Allowed Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 52.51 110.988 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.449 HG21 ' OD2' ' B' ' 32' ' ' ASP . 5.0 m -129.98 147.21 51.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.414 0.714 . . . . 62.23 110.455 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 37.2 mt -80.61 88.64 5.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 74.45 109.329 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.464 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 4.5 t -80.88 162.21 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 73.34 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.464 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 17.5 p 179.8 131.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 70.0 108.338 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.547 ' SG ' HD12 ' B' ' 11' ' ' LEU . 19.6 p 47.76 62.83 2.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.152 . . . . 71.5 108.271 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.89 36.97 0.54 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.47 1.106 . . . . 72.43 110.99 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' B' ' 28' ' ' CYS . 10.4 tt0 -148.87 149.65 31.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 0.762 . . . . 75.52 110.296 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD2' HG21 ' B' ' 25' ' ' THR . 35.9 m-20 -89.73 98.82 11.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 62.1 109.267 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.545 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.4 ttm -34.9 131.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 51.33 110.968 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -81.04 161.13 3.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 72.02 109.306 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.95 151.01 26.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 62.13 109.261 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.688 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.4 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 75.32 110.316 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.642 ' HB1' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.311 -0.626 . . . . 61.5 109.311 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.401 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 22.5 m-20 178.83 120.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.417 1.073 . . . . 63.31 109.304 179.907 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.2 tt0 -63.89 118.09 7.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 74.21 110.327 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.33 -3.79 47.45 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.53 1.144 . . . . 63.35 110.968 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -91.09 147.07 23.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 0.756 . . . . 74.21 109.26 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.435 ' CG1' HG13 ' A' ' 15' ' ' VAL . 8.9 t -108.34 141.06 24.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 65.53 109.325 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.642 ' OH ' ' HB1' ' A' ' 1' ' ' ALA . 6.0 m-85 -126.35 133.27 51.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 74.5 110.996 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.541 ' HG3' HG22 ' A' ' 15' ' ' VAL . 4.8 tttt -106.0 160.89 14.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 64.45 109.307 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.2 t -81.27 -25.98 36.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 74.13 108.317 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.475 ' HG3' HG21 ' A' ' 34' ' ' VAL . 8.7 mm-40 66.09 8.73 5.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 71.23 110.242 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.732 HD11 ' OE1' ' A' ' 31' ' ' GLU . 94.8 mt -129.22 -86.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 61.51 109.302 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.4 p -57.05 -38.34 73.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.148 . . . . 43.23 108.319 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.28 34.35 3.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.566 1.166 . . . . 74.32 111.046 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.417 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 2.5 tt0 -93.68 135.46 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 0.794 . . . . 71.24 110.291 -179.915 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.541 HG22 ' HG3' ' A' ' 8' ' ' LYS . 90.5 t -121.5 130.96 74.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 63.4 109.317 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.578 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.4 m -137.71 164.49 28.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 55.33 109.269 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.562 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 6.0 tttt -116.77 159.63 22.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 71.02 109.342 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.593 ' HA ' HG12 ' B' ' 16' ' ' VAL . 59.8 t -103.12 86.7 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 51.13 109.334 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.89 -43.08 84.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 64.45 109.24 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -139.35 117.5 11.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 73.44 110.253 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.415 ' OE2' ' C ' ' A' ' 1' ' ' ALA . 33.7 mt-10 -56.3 157.54 4.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 64.31 110.297 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.33 -160.26 8.25 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.565 1.166 . . . . 50.54 111.019 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.44 -48.7 1.03 Allowed Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.003 -0.839 . . . . 74.24 111.003 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -68.82 174.91 31.83 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 110.95 -0.86 . . . . 75.41 110.95 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -109.43 145.54 35.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.774 . . . . 73.11 110.419 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.432 HD22 ' HE1' ' B' ' 33' ' ' MET . 6.5 mt -75.48 115.68 15.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 62.42 109.304 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 24.3 t -111.69 145.18 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 72.1 109.276 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.7 t -152.88 129.19 10.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 72.2 108.314 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.8 m 57.52 45.25 19.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 50.33 108.292 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.04 30.02 45.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.416 1.072 . . . . 73.23 110.989 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.732 ' OE1' HD11 ' A' ' 11' ' ' LEU . 17.9 tt0 -131.87 155.54 47.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 0.739 . . . . 65.4 110.25 -179.914 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.404 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 p30 -86.34 102.24 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 75.12 109.319 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.467 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 14.4 mtp -39.28 134.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 54.4 110.999 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.475 HG21 ' HG3' ' A' ' 10' ' ' GLU . 12.8 t -91.58 164.66 2.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 74.14 109.289 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.575 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.6 141.14 44.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 74.51 109.321 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 74.45 110.29 -179.98 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.457 ' O ' ' CB ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.281 -0.637 . . . . 73.03 109.281 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.457 ' CB ' ' O ' ' B' ' 1' ' ' ALA . 0.7 OUTLIER 78.87 133.71 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.428 1.08 . . . . 74.42 109.291 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.43 ' HG2' ' N ' ' B' ' 4' ' ' GLY . 55.3 tt0 -53.3 153.97 3.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 72.44 110.264 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.707 ' H ' ' NZ ' ' B' ' 17' ' ' LYS . . . 81.6 7.37 88.24 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.475 1.109 . . . . 53.44 110.997 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.413 ' CG ' ' O ' ' B' ' 1' ' ' ALA . 0.5 OUTLIER -86.28 155.56 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 0.747 . . . . 75.41 109.248 -179.927 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.521 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -125.33 139.02 52.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.126 . . . . 72.35 109.3 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.586 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.4 m-85 -129.68 126.31 38.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.518 1.136 . . . . 64.2 111.006 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.62 ' HG3' HG22 ' B' ' 15' ' ' VAL . 7.0 tttm -121.71 161.68 22.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 74.33 109.255 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.486 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 22.6 t -103.4 169.48 8.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 74.53 108.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.482 ' CD ' HG21 ' B' ' 34' ' ' VAL . 1.3 mt-10 -109.58 -14.54 14.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 62.32 110.276 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.427 ' HG ' ' OE1' ' B' ' 31' ' ' GLU . 20.2 mt -103.82 -77.15 0.58 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.584 1.178 . . . . 73.31 109.262 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -62.68 -18.97 63.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 64.35 108.287 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 60.59 29.09 68.87 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 75.12 111.001 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.473 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -79.0 138.94 38.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 0.81 . . . . 74.1 110.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.62 HG22 ' HG3' ' B' ' 8' ' ' LYS . 38.5 t -118.41 134.74 61.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 74.24 109.343 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.628 HG22 ' SD ' ' B' ' 33' ' ' MET . 16.1 m -141.94 162.3 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 73.12 109.324 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.707 ' NZ ' ' H ' ' B' ' 4' ' ' GLY . 0.0 OUTLIER -110.06 160.28 16.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 72.33 109.309 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.578 ' HA ' HG12 ' A' ' 16' ' ' VAL . 59.0 t -110.87 86.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 73.04 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.429 HD13 ' O ' ' B' ' 19' ' ' LEU . 0.3 OUTLIER -68.56 -40.94 80.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 65.03 109.279 -179.949 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -140.75 107.48 5.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 75.34 110.255 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 8.4 pt-20 -51.55 154.41 1.9 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 62.13 110.269 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.11 -137.05 5.08 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.531 1.144 . . . . 72.33 110.963 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.66 -45.02 0.1 OUTLIER Glycine 0 CA--C 1.529 0.921 0 N-CA-C 110.993 -0.843 . . . . 65.44 110.993 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.87 -145.26 0.64 Allowed Glycine 0 CA--C 1.53 0.974 0 N-CA-C 110.989 -0.844 . . . . 75.53 110.989 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.8 m -134.89 150.66 50.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.429 0.723 . . . . 72.44 110.42 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.74 91.79 8.88 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.085 . . . . 53.24 109.285 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 14.6 t -76.56 156.0 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 50.33 109.296 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.492 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 12.7 p -174.69 128.93 0.32 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 70.22 108.355 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.0 p 49.51 64.59 1.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.32 108.28 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.44 32.23 0.09 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 72.14 111.043 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.46 ' OE1' ' SG ' ' B' ' 9' ' ' CYS . 41.4 tt0 -148.04 133.27 18.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 0.793 . . . . 72.23 110.295 -179.91 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.439 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.4 OUTLIER -75.86 102.24 5.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.412 1.07 . . . . 75.54 109.28 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.628 ' SD ' HG22 ' B' ' 16' ' ' VAL . 5.3 ttm -33.51 127.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 71.34 110.948 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.482 HG21 ' CD ' ' B' ' 10' ' ' GLU . 3.7 t -79.68 161.17 4.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 75.11 109.362 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.586 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.5 151.49 26.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 62.24 109.347 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.521 ' HG3' HG12 ' B' ' 6' ' ' VAL . 1.5 mm100 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 65.15 110.315 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.465 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.328 -0.619 . . . . 41.21 109.328 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 66.0 m-20 49.81 97.02 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 73.55 109.334 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 tt0 -44.3 136.32 4.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.081 . . . . 74.31 110.335 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.519 ' HA2' ' HZ2' ' A' ' 17' ' ' LYS . . . 89.76 20.28 44.41 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 74.54 111.006 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -105.24 148.08 27.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 0.769 . . . . 60.14 109.299 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.4 t -115.06 139.71 39.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 74.24 109.285 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.541 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 11.5 m-85 -128.19 139.34 52.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 71.04 110.985 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.459 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 73.9 tttt -119.85 153.18 36.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.12 109.283 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -92.4 128.16 38.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.453 1.096 . . . . 34.05 108.292 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -85.71 35.09 0.6 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 62.34 110.308 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.518 HD12 ' HB2' ' A' ' 29' ' ' CYS . 56.0 mt -139.72 -73.94 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 64.52 109.287 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.581 ' CB ' ' HA2' ' B' ' 23' ' ' GLY . 13.3 p -74.71 -46.43 37.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.43 108.346 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.18 33.28 3.74 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.507 1.129 . . . . 41.21 110.967 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.861 HE22 HD21 ' B' ' 26' ' ' LEU . 1.3 tt0 -86.09 140.5 30.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 0.783 . . . . 53.43 110.305 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 96.1 t -114.46 127.23 72.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 71.23 109.276 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.707 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.4 m -135.91 164.78 31.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 52.25 109.257 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.519 ' HZ2' ' HA2' ' A' ' 4' ' ' GLY . 0.3 OUTLIER -117.65 161.12 20.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 55.42 109.326 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.465 HG21 ' HB3' ' A' ' 1' ' ' ALA . 53.2 t -106.66 88.25 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 71.2 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.9 tp -68.94 -40.86 78.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 60.24 109.307 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.8 mt-10 -145.03 112.72 6.27 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 61.34 110.296 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.452 ' CB ' ' N ' ' A' ' 1' ' ' ALA . 3.3 pt-20 -69.83 146.39 51.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 65.31 110.313 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.35 -170.92 12.75 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 74.42 110.972 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.8 52.11 2.94 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.049 -0.82 . . . . 63.44 111.049 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.23 151.66 18.88 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.97 -0.852 . . . . 74.02 110.97 -179.934 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -91.8 146.66 23.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 0.809 . . . . 75.12 110.381 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.463 HD21 ' NE2' ' B' ' 14' ' ' GLN . 9.6 mt -77.67 114.7 16.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 72.55 109.334 179.942 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 37.8 t -107.57 147.13 12.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 74.54 109.275 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 22.6 t -156.82 126.81 6.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 63.43 108.333 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.518 ' HB2' HD12 ' A' ' 11' ' ' LEU . 60.1 m 60.2 43.02 14.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 50.43 108.309 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.27 25.14 47.3 Favored Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.517 1.136 . . . . 63.31 111.061 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 38.0 tt0 -127.33 153.33 46.32 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.422 0.719 . . . . 73.52 110.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.402 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -87.26 102.55 14.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 63.54 109.273 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.524 ' CE ' HG21 ' A' ' 16' ' ' VAL . 2.6 mtm -42.04 131.61 3.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 71.33 110.938 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 5.7 t -88.31 163.87 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 53.54 109.313 179.922 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.541 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 1.5 tmtt? -107.76 129.0 55.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 62.12 109.256 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 52.23 110.307 179.94 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.443 ' O ' ' CB ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.3 -0.63 . . . . 73.2 109.3 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -50.53 149.09 3.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.54 1.15 . . . . 64.35 109.31 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -68.75 136.25 52.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 74.25 110.314 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 79.97 25.0 58.79 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.561 1.163 . . . . 63.23 111.009 -179.95 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 69.0 m-20 -88.62 145.46 25.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 73.4 109.3 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.466 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.8 t -110.28 138.34 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 74.41 109.36 179.919 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' B' ' 35' ' ' LYS . 15.7 m-85 -125.71 134.66 51.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 74.41 111.03 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.745 ' HG3' HG22 ' B' ' 15' ' ' VAL . 8.8 tttp -132.82 152.32 51.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 63.14 109.295 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.415 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -95.18 172.06 8.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 62.41 108.316 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.3 mm-40 -120.0 8.82 11.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 70.23 110.33 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.416 HD23 ' SG ' ' B' ' 29' ' ' CYS . 4.4 tp -132.04 -69.04 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 63.11 109.317 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.404 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.8 p -66.6 -15.46 63.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 73.05 108.348 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.21 44.19 93.33 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.539 1.149 . . . . 60.03 110.973 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.494 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.3 tt0 -99.79 134.32 42.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 0.739 . . . . 61.32 110.314 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.745 HG22 ' HG3' ' B' ' 8' ' ' LYS . 47.0 t -120.89 132.72 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 63.14 109.283 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.505 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 26.7 m -139.21 162.78 27.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.511 1.132 . . . . 73.45 109.282 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.606 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.13 158.42 24.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 74.31 109.299 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.707 ' HA ' HG12 ' A' ' 16' ' ' VAL . 55.6 t -109.9 86.52 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 71.44 109.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.8 -43.66 95.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 51.03 109.303 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.491 ' O ' ' HG2' ' A' ' 14' ' ' GLN . 6.0 tp10 -138.39 104.25 5.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 75.23 110.329 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.443 ' CB ' ' O ' ' B' ' 1' ' ' ALA . 14.7 pt-20 -67.85 152.86 44.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 73.11 110.331 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.443 ' O ' ' SG ' ' A' ' 12' ' ' CYS . . . 141.32 95.41 0.25 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.108 . . . . 61.44 111.039 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 23' ' ' GLY . . . . . 0.581 ' HA2' ' CB ' ' A' ' 12' ' ' CYS . . . 173.1 -123.09 0.96 Allowed Glycine 0 CA--C 1.529 0.939 0 N-CA-C 111.085 -0.806 . . . . 64.2 111.085 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.39 -97.44 0.18 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.975 -0.85 . . . . 40.25 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.506 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 4.1 m -119.27 150.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.787 . . . . 72.42 110.379 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.861 HD21 HE22 ' A' ' 14' ' ' GLN . 30.2 mt -112.83 105.95 14.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.49 1.119 . . . . 63.53 109.304 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.487 HG22 ' O ' ' B' ' 31' ' ' GLU . 1.5 t -83.87 157.76 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.568 1.167 . . . . 64.05 109.327 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.2 p -164.18 136.6 4.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 73.42 108.292 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' B' ' 31' ' ' GLU . 18.3 p 47.75 66.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 64.11 108.368 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.84 29.47 0.05 OUTLIER Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.5 1.125 . . . . 61.52 111.047 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.487 ' O ' HG22 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -136.65 -160.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 75.45 110.329 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.506 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.8 OUTLIER -131.08 113.87 14.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 64.34 109.371 179.925 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.08 157.6 1.28 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.137 . . . . 74.52 111.014 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.7 t -108.6 162.34 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 61.53 109.287 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' B' ' 7' ' ' TYR . 6.0 tptt -112.22 132.96 54.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 74.22 109.263 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.466 ' HG3' HG12 ' B' ' 6' ' ' VAL . 7.6 mm100 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 73.25 110.325 179.9 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.594 ' H3 ' ' HG2' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.336 -0.616 . . . . 65.43 109.336 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.406 ' O ' ' O ' ' A' ' 1' ' ' ALA . 4.4 m120 39.98 90.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 72.45 109.304 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 75.8 tt0 -41.31 130.53 2.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.112 . . . . 64.34 110.333 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.41 19.39 32.81 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 63.3 110.997 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -97.49 151.7 19.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 0.733 . . . . 71.4 109.353 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 23.7 t -113.14 138.5 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 72.3 109.252 -179.932 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.572 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.5 m-85 -128.6 136.88 51.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.544 1.152 . . . . 74.32 111.044 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.632 ' HB2' HG22 ' A' ' 15' ' ' VAL . 69.7 tttt -120.39 159.73 24.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 72.45 109.263 -179.923 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.425 ' N ' ' HG2' ' A' ' 8' ' ' LYS . 44.3 t -98.81 128.98 45.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 70.12 108.292 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HA ' ' OE1' ' A' ' 10' ' ' GLU . 13.0 mm-40 -87.88 34.98 0.72 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 75.44 110.226 -179.913 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.625 HD12 ' HB2' ' A' ' 29' ' ' CYS . 34.2 mt -138.15 -77.63 0.37 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 64.52 109.33 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.2 p -70.19 -47.73 60.26 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 74.11 108.264 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.7 38.54 2.03 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.582 1.177 . . . . 72.43 110.953 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.443 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 13.7 tt0 -96.46 139.18 32.96 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.549 0.793 . . . . 72.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' A' ' 8' ' ' LYS . 91.5 t -117.83 136.07 56.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.587 1.179 . . . . 74.23 109.277 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.524 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.5 m -142.5 163.15 18.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 61.13 109.329 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.48 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.2 tttt -112.64 164.27 13.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.508 1.13 . . . . 61.44 109.295 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.533 ' HA ' HG12 ' B' ' 16' ' ' VAL . 78.4 t -112.53 87.84 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.463 1.102 . . . . 62.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.8 -40.85 79.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 64.35 109.237 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.405 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.8 tp10 -141.59 126.88 18.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 51.5 110.246 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.594 ' HG2' ' H3 ' ' A' ' 1' ' ' ALA . 63.3 mt-10 -65.95 157.97 29.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 72.32 110.297 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -144.04 165.42 27.34 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.518 1.136 . . . . 65.24 111.024 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.78 44.19 3.33 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.079 -0.808 . . . . 61.24 111.079 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -151.94 170.77 31.34 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.992 -0.843 . . . . 73.33 110.992 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.9 m -110.09 138.6 46.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.779 . . . . 75.44 110.498 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 21.6 mt -74.56 109.38 7.99 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.496 1.122 . . . . 71.34 109.355 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 41.2 t -106.11 144.78 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.423 1.077 . . . . 74.41 109.327 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.2 t -156.4 125.98 6.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 72.45 108.267 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.625 ' HB2' HD12 ' A' ' 11' ' ' LEU . 40.9 m 58.16 48.73 12.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 43.3 108.237 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.3 25.84 8.75 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.52 1.138 . . . . 61.12 111.026 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.444 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 32.5 tt0 -127.32 154.79 44.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 0.767 . . . . 73.3 110.293 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.444 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 6.4 p30 -86.69 101.22 13.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 72.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.3 mtp -38.75 134.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 74.42 111.045 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 6.6 t -89.95 163.5 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 74.53 109.265 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.572 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.94 136.05 49.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 65.11 109.321 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 75.14 110.266 -179.978 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.336 -0.616 . . . . 63.41 109.336 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.447 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 2.7 m120 -59.66 135.97 57.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 71.01 109.303 -179.927 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 -45.47 142.03 2.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 64.44 110.343 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.28 14.83 56.81 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.482 1.114 . . . . 74.43 111.045 -179.937 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' B' ' 2' ' ' ASN . 45.5 m-20 -83.92 149.13 26.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 74.43 109.343 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.4 t -119.15 137.85 51.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 65.01 109.27 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 8.6 m-85 -132.2 126.34 33.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 74.44 111.013 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.626 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -125.49 170.64 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 72.05 109.308 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.529 ' N ' ' HD3' ' B' ' 8' ' ' LYS . 4.7 t -109.92 154.92 22.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 70.32 108.306 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.4 ' OE1' ' HA ' ' B' ' 10' ' ' GLU . 68.1 mm-40 -104.36 11.85 34.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 75.12 110.235 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.599 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.5 tp -132.67 -70.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.4 1.062 . . . . 64.41 109.309 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.452 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 16.8 p -66.53 -12.55 58.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 74.52 108.263 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.74 45.74 77.9 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.474 1.109 . . . . 74.24 110.971 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.626 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.0 tt0 -97.57 143.01 28.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 73.33 110.212 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.435 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 49.1 t -121.8 134.16 65.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.494 1.121 . . . . 74.24 109.253 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.608 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.7 m -143.87 163.01 15.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 73.42 109.318 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.494 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.3 OUTLIER -117.12 167.54 11.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 52.33 109.295 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.524 ' HA ' HG12 ' A' ' 16' ' ' VAL . 64.8 t -110.3 87.59 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 75.41 109.304 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.466 ' CB ' HG12 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -65.62 -41.35 92.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 73.43 109.309 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 65.8 mt-10 -142.94 122.1 12.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 72.43 110.283 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.9 pt-20 -62.52 156.02 24.13 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 64.44 110.238 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.98 -145.65 4.63 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 74.24 111.049 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -147.48 49.54 0.61 Allowed Glycine 0 CA--C 1.531 1.047 0 N-CA-C 111.02 -0.832 . . . . 73.21 111.02 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.6 -167.62 13.85 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.022 -0.831 . . . . 45.41 111.022 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -113.49 147.92 36.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 72.35 110.384 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 96.6 mt -98.06 89.18 4.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.53 109.378 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 17.7 t -81.37 156.78 4.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 72.41 109.268 -179.915 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.438 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 8.1 p -174.28 127.21 0.35 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.45 1.094 . . . . 42.11 108.352 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.599 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.3 p 48.4 66.55 1.04 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 61.12 108.337 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.42 32.55 0.05 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.472 1.108 . . . . 61.31 110.968 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' B' ' 29' ' ' CYS . 28.1 tt0 -143.19 131.86 22.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 0.718 . . . . 71.15 110.332 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -77.27 99.47 5.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 72.4 109.329 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.608 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -39.04 124.19 1.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 74.14 111.017 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -77.79 160.27 4.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 73.31 109.25 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.43 147.31 38.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 63.14 109.308 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 2.3 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 75.33 110.325 -179.998 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.31 -0.626 . . . . 63.15 109.31 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.43 ' C ' ' O ' ' A' ' 1' ' ' ALA . 66.1 m-20 -38.2 135.65 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 72.14 109.262 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 -55.27 134.43 49.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 63.54 110.308 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.62 23.04 48.4 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.51 1.131 . . . . 74.14 110.955 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.0 m-20 -96.98 148.28 23.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 60.32 109.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.45 HG12 ' HG3' ' A' ' 36' ' ' GLN . 3.1 t -113.45 136.23 50.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 73.15 109.339 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.553 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.8 m-85 -125.59 148.09 49.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 75.22 111.03 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.498 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 77.9 tttt -133.74 147.48 51.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 73.24 109.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 7.5 t -79.46 156.32 27.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 50.05 108.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.412 ' CG ' HG21 ' A' ' 34' ' ' VAL . 6.2 mm-40 -104.17 25.23 10.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 72.23 110.343 179.917 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.512 HD23 ' CB ' ' A' ' 29' ' ' CYS . 4.7 tp -149.32 -72.16 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 64.44 109.315 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.448 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.3 p -69.42 -10.76 59.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 71.33 108.253 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.08 43.15 73.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.447 1.092 . . . . 61.05 111.001 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.593 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.3 OUTLIER -92.42 128.01 38.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 75.04 110.225 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.47 HG23 ' HB2' ' B' ' 20' ' ' GLU . 15.6 t -103.02 137.82 29.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 52.0 109.332 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.614 HG11 HD21 ' B' ' 26' ' ' LEU . 5.3 m -144.29 163.79 14.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 75.35 109.326 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.527 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 3.7 tttt -116.69 156.99 26.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 74.1 109.281 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.601 HG22 HD11 ' A' ' 26' ' ' LEU . 63.1 t -108.91 89.01 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 62.34 109.284 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.449 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -73.27 -41.21 63.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 62.12 109.292 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.402 ' O ' ' HG3' ' B' ' 14' ' ' GLN . 21.3 mt-10 -138.84 127.91 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 63.03 110.327 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.498 ' HA ' ' NE2' ' B' ' 14' ' ' GLN . 48.4 mt-10 -76.06 157.66 32.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.562 1.164 . . . . 74.51 110.273 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.99 178.28 20.82 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.495 1.122 . . . . 45.43 110.913 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.97 43.86 3.29 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.072 -0.811 . . . . 65.44 111.072 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.37 153.9 24.45 Favored Glycine 0 CA--C 1.53 1.001 0 N-CA-C 111.0 -0.84 . . . . 74.41 111.0 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.1 t -89.21 154.53 20.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 0.743 . . . . 74.31 110.402 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.601 HD11 HG22 ' A' ' 18' ' ' VAL . 34.5 mt -78.36 111.01 13.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 62.02 109.292 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.481 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 40.0 t -105.25 146.67 12.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 60.11 109.302 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.468 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 15.2 t -157.38 127.15 6.14 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.575 1.172 . . . . 74.31 108.263 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.512 ' CB ' HD23 ' A' ' 11' ' ' LEU . 32.6 m 57.33 54.56 6.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 73.15 108.27 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.57 23.43 1.36 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.524 1.14 . . . . 71.14 110.989 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 39.1 tt0 -124.61 163.65 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 75.32 110.265 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.495 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 6.3 p-10 -95.52 99.82 11.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 61.32 109.313 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.512 ' CE ' HG21 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -37.43 140.82 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 72.23 111.005 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.412 HG21 ' CG ' ' A' ' 10' ' ' GLU . 3.1 t -94.66 162.91 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 62.43 109.321 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.553 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.3 133.12 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 65.51 109.261 -179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.45 ' HG3' HG12 ' A' ' 6' ' ' VAL . 8.8 mm100 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 75.35 110.331 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.675 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.321 -0.622 . . . . 53.32 109.321 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.421 ' O ' ' HB2' ' B' ' 5' ' ' ASP . 3.7 m-20 -99.47 143.31 29.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 63.24 109.271 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 52.0 tt0 -46.99 134.32 10.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 73.2 110.315 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 90.77 6.22 67.77 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.478 1.111 . . . . 62.24 111.01 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.421 ' HB2' ' O ' ' B' ' 2' ' ' ASN . 5.8 m-20 -90.15 155.17 19.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 74.44 109.263 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.476 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -123.94 136.08 61.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 61.52 109.256 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.549 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 9.8 m-85 -127.18 127.98 45.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 74.13 110.964 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.596 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 14.4 tttt -121.86 163.1 19.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 65.12 109.314 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.428 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 5.3 t -100.05 173.6 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 74.54 108.309 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 74.5 mm-40 -120.99 7.68 10.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 63.54 110.294 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.0 OUTLIER -134.17 -66.15 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 73.25 109.282 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 13.4 p -70.08 -9.93 57.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.436 1.085 . . . . 41.4 108.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 50.35 47.88 42.29 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.484 1.115 . . . . 50.45 110.922 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.596 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -98.49 141.0 31.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.568 0.805 . . . . 65.1 110.3 179.924 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.438 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 52.0 t -121.89 132.19 71.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 71.2 109.35 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.537 HG21 ' CE ' ' B' ' 33' ' ' MET . 27.2 m -141.88 163.85 19.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.472 1.108 . . . . 73.53 109.275 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.531 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.2 ttmt -119.03 161.39 20.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 72.41 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.675 HG21 ' HB1' ' B' ' 1' ' ' ALA . 73.0 t -106.35 87.68 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 63.41 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.07 -43.13 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 72.2 109.277 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.47 ' HB2' HG23 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -140.3 115.84 10.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 1.115 . . . . 64.21 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.463 ' CB ' ' O ' ' B' ' 1' ' ' ALA . 2.2 pt-20 -65.47 159.29 24.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 74.31 110.347 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -159.5 -167.13 19.72 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.512 1.132 . . . . 30.53 110.999 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -109.04 52.37 0.65 Allowed Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.041 -0.823 . . . . 64.41 111.041 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -134.5 -165.99 11.06 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 110.956 -0.858 . . . . 75.24 110.956 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 24.0 m -128.58 149.44 50.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 61.12 110.418 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.614 HD21 HG11 ' A' ' 16' ' ' VAL . 66.1 mt -94.09 80.31 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 70.43 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.481 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 38.4 t -81.7 153.87 4.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 51.05 109.301 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.452 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 10.4 p -172.37 126.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 75.54 108.32 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.523 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.6 p 48.71 66.23 1.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 60.4 108.343 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.08 31.5 0.06 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.566 1.166 . . . . 74.42 111.006 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' B' ' 29' ' ' CYS . 21.7 tt0 -139.02 142.17 38.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 0.819 . . . . 73.44 110.27 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' B' ' 33' ' ' MET . 69.7 m-20 -84.22 95.88 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.21 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.537 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.56 122.03 0.76 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.136 . . . . 72.22 110.97 -179.936 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -73.64 162.53 4.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 75.34 109.273 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.43 139.9 45.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 63.01 109.291 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.476 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.7 mm100 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 74.12 110.299 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.5 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.319 -0.623 . . . . 61.41 109.319 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.413 ' CG ' ' C ' ' A' ' 1' ' ' ALA . 0.0 OUTLIER 42.93 91.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 75.32 109.299 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.408 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 17.7 tt0 -42.69 144.86 0.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 75.34 110.276 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.408 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 87.66 9.43 71.87 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.468 1.105 . . . . 22.41 111.036 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.405 ' OD2' ' OD1' ' A' ' 2' ' ' ASN . 0.8 OUTLIER -105.1 153.62 21.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 65.3 109.272 179.983 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.524 HG22 ' HG3' ' A' ' 17' ' ' LYS . 41.0 t -114.56 140.12 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 64.31 109.349 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.589 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 4.9 m-85 -127.29 132.41 50.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 62.11 111.04 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.693 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.2 tttt -108.5 160.16 16.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 73.44 109.264 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.412 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.8 t -81.54 -23.97 36.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 72.25 108.244 -179.922 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.471 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 59.8 mm-40 62.01 11.76 4.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 71.33 110.332 -179.975 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.43 HD11 ' HG3' ' A' ' 31' ' ' GLU . 14.1 mt -130.65 -85.28 0.52 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.133 . . . . 62.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.6 p -57.57 -37.19 72.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.528 1.143 . . . . 64.1 108.33 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.29 33.38 3.68 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 65.13 110.966 179.928 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -95.44 135.97 36.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 0.801 . . . . 71.12 110.305 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.693 HG22 ' HG3' ' A' ' 8' ' ' LYS . 87.5 t -121.53 133.4 68.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 74.23 109.278 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.583 HG12 ' HA ' ' B' ' 18' ' ' VAL . 11.7 m -137.59 162.9 31.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 73.14 109.294 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.524 ' HG3' HG22 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -111.12 168.92 9.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 61.43 109.294 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.5 HG21 ' HB3' ' A' ' 1' ' ' ALA . 79.0 t -109.23 92.25 2.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 71.43 109.362 179.921 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -41.48 72.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 62.14 109.322 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -145.53 121.17 10.46 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 75.42 110.293 -179.929 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -47.38 156.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 75.43 110.296 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.37 -173.11 13.15 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.574 1.172 . . . . 73.42 110.993 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.04 -37.63 2.88 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.01 -0.836 . . . . 53.32 111.01 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -85.98 -169.8 46.33 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.982 -0.847 . . . . 52.34 110.982 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -117.36 142.8 46.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 0.746 . . . . 70.05 110.35 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.766 HD21 ' OE1' ' B' ' 14' ' ' GLN . 12.3 mt -68.79 122.99 19.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 72.31 109.253 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.436 ' CG1' ' HB ' ' B' ' 27' ' ' VAL . 3.5 t -115.33 149.52 17.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 72.34 109.334 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 19.5 t -165.4 128.57 2.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 71.32 108.269 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.0 m 61.12 42.77 11.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 54.05 108.371 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.87 25.64 38.04 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.498 1.123 . . . . 41.54 111.003 -179.912 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.43 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -128.33 153.25 47.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 0.741 . . . . 72.33 110.303 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.21 99.9 11.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 73.22 109.327 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.511 ' HE1' HG21 ' A' ' 16' ' ' VAL . 6.3 mtp -38.7 131.56 1.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 71.34 110.97 -179.906 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.471 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.43 160.77 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.153 . . . . 51.33 109.303 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.589 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -104.46 145.6 30.05 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 74.23 109.342 179.928 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 3.9 mm100 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 75.45 110.277 -179.955 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 1.089 ' H2 ' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.298 -0.63 . . . . 73.15 109.298 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.409 ' O ' ' N ' ' B' ' 5' ' ' ASP . 14.0 m-20 -90.01 137.96 31.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 65.42 109.334 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 32.1 tt0 -39.38 110.43 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 75.43 110.252 -179.924 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.42 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 107.99 1.61 34.0 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.547 1.154 . . . . 72.4 111.042 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.409 ' N ' ' O ' ' B' ' 2' ' ' ASN . 7.7 m-20 -85.12 155.31 21.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 0.772 . . . . 64.21 109.316 179.951 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.725 HG12 ' HG3' ' B' ' 36' ' ' GLN . 11.7 t -125.13 138.82 53.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 73.54 109.312 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.611 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.0 m-85 -130.64 131.5 44.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.085 . . . . 65.22 111.005 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.792 ' HG3' HG22 ' B' ' 15' ' ' VAL . 10.0 ttpt -130.3 157.45 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.436 1.085 . . . . 74.41 109.336 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 14.4 t -101.19 169.18 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 64.53 108.284 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -112.24 -6.19 14.11 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 61.33 110.274 -179.964 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 1.034 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -110.23 -72.07 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 74.2 109.29 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.5 p -65.3 -20.41 66.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 72.11 108.251 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.81 31.54 78.59 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.559 1.162 . . . . 62.15 110.926 179.937 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.766 ' OE1' HD21 ' A' ' 26' ' ' LEU . 2.2 tt0 -87.48 136.6 32.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.547 0.792 . . . . 74.35 110.339 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.792 HG22 ' HG3' ' B' ' 8' ' ' LYS . 21.6 t -118.36 139.38 45.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 64.45 109.294 -179.954 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.494 HG13 ' OE1' ' B' ' 14' ' ' GLN . 15.9 m -147.05 161.68 8.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 63.44 109.293 179.979 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.524 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -110.86 162.87 14.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 53.52 109.316 179.983 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 1.089 HG21 ' H2 ' ' B' ' 1' ' ' ALA . 73.5 t -106.84 85.68 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 72.15 109.265 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.04 -40.85 87.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 51.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 37.4 mt-10 -144.98 122.19 11.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.449 1.093 . . . . 72.54 110.31 -179.92 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -66.44 157.72 31.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 75.14 110.312 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.27 -133.92 3.43 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.435 1.084 . . . . 73.05 111.014 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -157.96 44.76 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.021 -0.832 . . . . 71.43 111.021 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.03 -151.65 5.52 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.048 -0.821 . . . . 73.22 111.048 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.5 ' CG2' ' OD2' ' B' ' 32' ' ' ASP . 3.0 m -126.65 151.38 48.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.568 0.804 . . . . 44.32 110.468 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 60.4 mt -102.67 89.78 3.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 71.44 109.301 -179.96 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.437 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.3 t -82.18 159.81 3.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 70.03 109.345 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.454 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 23.9 p -172.53 137.94 0.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 63.25 108.239 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 1.034 ' SG ' HD12 ' B' ' 11' ' ' LEU . 29.6 p 45.84 65.28 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 50.15 108.302 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.21 38.39 0.36 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 74.0 111.06 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -145.57 -164.92 2.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 0.768 . . . . 52.45 110.227 -179.949 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.5 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 0.2 OUTLIER -127.38 106.13 8.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 74.42 109.281 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.502 ' HE3' ' HB3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -43.2 148.44 0.29 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 73.22 111.011 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -97.56 162.45 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 63.03 109.292 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.611 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.65 149.67 29.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 75.41 109.325 179.964 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.725 ' HG3' HG12 ' B' ' 6' ' ' VAL . 1.9 mm100 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.607 1.192 . . . . 63.15 110.375 179.906 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.362 -0.607 . . . . 71.45 109.362 . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 40.1 m-20 -121.35 124.49 44.69 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 62.24 109.332 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -61.27 115.77 4.09 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 71.02 110.348 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.58 8.09 38.26 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.455 1.097 . . . . 74.32 110.93 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -104.53 147.24 27.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 0.791 . . . . 75.13 109.313 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.439 HG12 ' HG3' ' A' ' 36' ' ' GLN . 17.7 t -109.99 146.92 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.153 . . . . 72.43 109.289 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.548 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -133.75 130.86 38.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 71.12 110.997 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.75 ' HG3' HG22 ' A' ' 15' ' ' VAL . 63.3 tttt -107.33 161.05 15.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 50.31 109.307 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.404 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 41.7 t -81.25 -25.74 36.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 75.33 108.282 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.468 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 14.1 mm-40 64.59 9.52 5.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 71.14 110.268 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.404 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 33.2 mt -129.75 -87.25 0.52 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.521 1.138 . . . . 54.44 109.294 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.7 p -56.88 -33.91 67.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.147 . . . . 72.31 108.296 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.412 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 102.13 36.33 3.67 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.499 1.125 . . . . 65.51 110.993 179.968 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.478 ' NE2' HD21 ' B' ' 26' ' ' LEU . 7.9 tt0 -93.09 132.59 37.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.401 0.706 . . . . 61.42 110.359 179.935 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.75 HG22 ' HG3' ' A' ' 8' ' ' LYS . 17.9 t -120.94 127.03 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 70.04 109.28 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.722 HG12 ' HA ' ' B' ' 18' ' ' VAL . 21.5 m -137.38 164.28 29.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 75.11 109.331 179.956 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.9 OUTLIER -116.62 159.94 21.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 71.53 109.34 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.505 ' HA ' HG12 ' B' ' 16' ' ' VAL . 42.9 t -106.2 86.17 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 73.25 109.325 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.01 -41.26 99.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 73.02 109.286 -179.932 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.3 116.31 8.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 73.32 110.288 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -65.16 150.66 47.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 72.33 110.314 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.95 -166.34 10.67 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.431 1.082 . . . . 53.45 111.059 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.44 40.87 2.3 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 110.937 -0.865 . . . . 71.34 110.937 -179.938 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.54 142.75 10.25 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 110.978 -0.849 . . . . 72.22 110.978 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.4 t -87.52 139.53 30.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 0.769 . . . . 53.15 110.358 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.754 HD21 ' NE2' ' B' ' 14' ' ' GLN . 5.7 mt -80.41 123.98 28.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 64.3 109.329 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -118.03 154.26 20.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 75.03 109.335 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.2 t -160.06 131.08 5.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 74.42 108.318 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 75.2 m 59.99 41.11 17.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 63.41 108.3 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.54 26.6 57.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.548 1.155 . . . . 73.41 111.06 -179.912 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.482 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 26.8 tt0 -128.74 161.46 29.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 0.761 . . . . 73.54 110.283 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.482 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 3.0 p-10 -89.65 104.71 17.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 34.35 109.307 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.57 ' HE1' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -42.88 135.33 3.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 73.45 110.979 179.954 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.468 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.6 t -91.59 164.22 2.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 65.32 109.231 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.548 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.82 141.65 39.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 61.24 109.218 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.439 ' HG3' HG12 ' A' ' 6' ' ' VAL . 4.5 mm100 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 73.43 110.343 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.421 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.293 -0.632 . . . . 72.15 109.293 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.421 ' O ' ' O ' ' B' ' 1' ' ' ALA . 8.6 m120 55.95 108.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 75.23 109.314 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 61.3 tt0 -52.25 153.47 2.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.089 . . . . 71.23 110.327 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.05 4.97 79.44 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.491 1.119 . . . . 71.41 110.954 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -79.4 156.46 27.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 0.751 . . . . 75.1 109.245 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.41 HG12 ' HB2' ' B' ' 36' ' ' GLN . 1.0 OUTLIER -126.96 147.52 31.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 75.44 109.299 -179.986 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.547 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -135.46 128.22 31.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 63.02 111.058 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.904 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.6 OUTLIER -123.95 148.51 46.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.454 1.096 . . . . 75.45 109.31 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.412 ' O ' ' HD2' ' B' ' 8' ' ' LYS . 12.6 t -92.5 170.09 10.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 55.33 108.265 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 -113.65 -3.56 13.57 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.495 1.122 . . . . 71.3 110.372 179.924 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 1.008 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -118.06 -73.94 0.62 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 63.24 109.326 179.935 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 30.4 p -64.41 -14.75 58.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 63.31 108.296 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.66 38.95 59.86 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.581 1.176 . . . . 64.25 111.015 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.754 ' NE2' HD21 ' A' ' 26' ' ' LEU . 3.4 tt0 -86.9 141.54 28.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 0.788 . . . . 75.55 110.32 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.904 HG22 ' CG ' ' B' ' 8' ' ' LYS . 23.3 t -116.04 131.95 66.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 73.43 109.315 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.805 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.6 m -143.36 164.61 15.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 72.34 109.277 179.944 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.604 ' HG2' ' N ' ' B' ' 18' ' ' VAL . 7.9 tttp -124.52 156.01 38.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 75.33 109.241 -179.944 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.722 ' HA ' HG12 ' A' ' 16' ' ' VAL . 64.6 t -100.38 83.77 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.582 1.176 . . . . 70.34 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tt -59.03 -45.79 89.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 74.21 109.19 -179.915 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.412 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -138.15 126.5 23.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 65.35 110.309 -179.984 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.401 ' O ' ' O ' ' B' ' 20' ' ' GLU . 4.2 mt-10 -42.43 165.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 74.12 110.252 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.438 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -159.99 137.41 5.05 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.484 1.115 . . . . 53.12 111.024 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.58 46.81 3.52 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.97 -0.852 . . . . 72.34 110.97 -179.957 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -141.12 -153.28 5.92 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.017 -0.833 . . . . 53.45 111.017 179.965 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.449 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 8.8 m -128.67 153.15 47.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 0.788 . . . . 74.32 110.381 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.478 HD21 ' NE2' ' A' ' 14' ' ' GLN . 66.4 mt -105.23 83.25 1.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 73.1 109.341 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.411 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.3 t -79.48 156.77 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 61.02 109.321 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.457 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.1 p -168.97 135.85 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 64.34 108.345 -179.925 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 1.008 ' SG ' HD12 ' B' ' 11' ' ' LEU . 19.8 p 47.49 64.06 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 62.12 108.28 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 39.78 36.03 0.7 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.456 1.097 . . . . 64.22 111.028 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.564 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -143.11 -164.79 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 0.804 . . . . 71.32 110.283 -179.98 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.7 OUTLIER -129.68 103.7 7.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 74.34 109.271 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.805 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.43 142.06 1.22 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 65.32 110.959 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -89.54 162.27 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 65.04 109.299 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.547 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -106.6 125.64 51.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.093 . . . . 74.21 109.315 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.436 ' CD ' ' HB2' ' B' ' 8' ' ' LYS . 4.9 mm100 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.549 1.156 . . . . 72.25 110.304 -179.99 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.904 ' HB1' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.287 -0.635 . . . . 73.2 109.287 . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.558 ' ND2' ' OD1' ' A' ' 5' ' ' ASP . 2.7 p-10 -77.68 133.53 38.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 73.45 109.297 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 61.3 tt0 -40.81 133.59 2.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.574 1.171 . . . . 74.34 110.322 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.95 -0.52 60.65 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.459 1.099 . . . . 74.43 111.057 -179.94 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.558 ' OD1' ' ND2' ' A' ' 2' ' ' ASN . 2.0 m-20 -97.29 152.3 19.02 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 72.51 109.311 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.6 t -117.61 146.68 21.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 60.33 109.308 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.584 ' O ' ' HE1' ' A' ' 33' ' ' MET . 6.3 m-85 -127.56 140.23 52.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.416 1.072 . . . . 73.3 110.999 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG3' HG22 ' A' ' 15' ' ' VAL . 66.2 tttt -120.11 129.45 54.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 62.33 109.38 179.933 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.438 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 54.1 t -50.94 -32.31 20.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 65.13 108.295 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.438 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.1 mm-40 69.45 6.02 5.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 75.42 110.298 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.514 HD11 ' OE1' ' A' ' 31' ' ' GLU . 28.6 mt -123.37 -82.42 0.65 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.602 1.189 . . . . 63.31 109.252 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.0 p -58.94 -43.9 91.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 71.33 108.301 -179.959 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.86 27.49 3.22 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.564 1.165 . . . . 65.51 110.978 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.484 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.7 tt0 -90.8 136.57 32.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 0.79 . . . . 75.02 110.293 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.626 HG22 ' HG3' ' A' ' 8' ' ' LYS . 87.0 t -123.82 132.86 70.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 72.53 109.342 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.613 HG22 ' HE1' ' A' ' 33' ' ' MET . 16.3 m -137.46 163.44 31.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 72.13 109.321 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.608 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -115.47 152.21 33.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 74.41 109.341 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.904 HG21 ' HB1' ' A' ' 1' ' ' ALA . 54.9 t -96.15 88.38 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 65.55 109.286 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.588 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 5.8 tp -68.65 -42.17 78.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 75.23 109.336 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -149.98 107.23 3.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 74.2 110.339 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -68.15 151.62 46.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 75.3 110.316 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.42 -158.23 7.5 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.538 1.149 . . . . 62.13 110.934 -179.889 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.72 52.66 1.48 Allowed Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.024 -0.83 . . . . 51.31 111.024 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.23 171.31 31.52 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.005 -0.838 . . . . 71.52 111.005 179.973 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -121.27 142.86 49.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.469 0.746 . . . . 60.51 110.395 -179.996 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mt -76.28 113.52 13.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 65.1 109.321 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -113.2 142.32 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 54.22 109.293 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.7 t -159.6 127.23 4.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 44.33 108.275 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.414 ' C ' ' N ' ' A' ' 31' ' ' GLU . 51.6 m 56.64 56.59 5.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 72.15 108.232 179.947 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 43.29 25.66 0.47 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.556 1.16 . . . . 75.51 110.972 179.892 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.514 ' OE1' HD11 ' A' ' 11' ' ' LEU . 12.2 tt0 -128.04 146.37 50.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 0.749 . . . . 72.02 110.317 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 33' ' ' MET . 0.6 OUTLIER -80.97 98.54 7.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 74.41 109.316 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.613 ' HE1' HG22 ' A' ' 16' ' ' VAL . 9.6 mtp -31.14 126.43 0.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 75.03 110.963 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.427 HG21 ' HG3' ' A' ' 10' ' ' GLU . 10.1 t -79.61 163.06 3.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 73.23 109.278 -179.984 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.569 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.66 135.6 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 73.43 109.304 -179.959 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 73.04 110.31 -179.97 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.495 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.366 -0.605 . . . . 61.02 109.366 . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.546 ' O ' ' C ' ' B' ' 3' ' ' GLU . 3.3 p-10 43.84 97.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.105 . . . . 43.31 109.299 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.546 ' C ' ' O ' ' B' ' 2' ' ' ASN . 58.6 tt0 -26.22 131.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 74.34 110.319 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 106.37 8.65 32.82 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.467 1.105 . . . . 72.43 111.011 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.413 ' CG ' ' O ' ' B' ' 1' ' ' ALA . 0.6 OUTLIER -88.79 161.27 16.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 0.762 . . . . 62.23 109.315 -179.969 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.446 HG12 ' HG3' ' B' ' 36' ' ' GLN . 5.1 t -123.18 136.98 58.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.573 1.171 . . . . 60.11 109.345 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.62 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.7 m-85 -122.65 135.64 54.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 74.33 111.007 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.918 ' HB2' HG22 ' B' ' 15' ' ' VAL . 1.5 tttt -131.96 154.16 49.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.581 1.176 . . . . 64.52 109.326 179.911 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 36.5 t -104.12 167.61 9.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 61.32 108.304 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 79.2 mm-40 -108.3 -20.88 12.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 72.42 110.264 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.873 HD12 ' SG ' ' B' ' 29' ' ' CYS . 1.0 OUTLIER -90.52 -76.78 0.42 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 70.2 109.308 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 8.5 p -63.88 -28.35 69.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 54.42 108.353 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.79 28.53 70.61 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.488 1.118 . . . . 52.23 111.015 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.492 ' HG2' ' N ' ' B' ' 15' ' ' VAL . 0.9 OUTLIER -83.38 140.85 32.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 52.21 110.315 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.918 HG22 ' HB2' ' B' ' 8' ' ' LYS . 96.9 t -123.56 135.43 63.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 51.41 109.343 179.974 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.77 HG12 ' HA ' ' A' ' 18' ' ' VAL . 14.2 m -141.71 165.52 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 33.2 109.219 -179.944 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.544 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.1 ttmt -112.35 160.08 18.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 71.53 109.272 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.582 ' HA ' HG12 ' A' ' 16' ' ' VAL . 77.6 t -105.54 85.58 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 61.32 109.264 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.42 -41.64 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 50.33 109.302 179.956 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.409 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 2.5 tp10 -136.88 118.75 15.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 63.45 110.235 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 80.4 mt-10 -43.19 157.18 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 63.14 110.29 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.484 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.15 -162.85 11.29 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.449 1.093 . . . . 75.42 111.036 -179.967 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.14 -43.83 0.11 Allowed Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.979 -0.848 . . . . 72.45 110.979 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.93 -147.73 0.65 Allowed Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.979 -0.848 . . . . 22.44 110.979 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.615 HG21 ' OD2' ' B' ' 32' ' ' ASP . 1.8 m -123.94 148.98 46.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 0.784 . . . . 62.54 110.378 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 43.6 mt -94.8 87.17 4.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 73.23 109.289 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.409 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.1 t -79.84 158.47 4.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 75.34 109.265 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.5 p -169.65 137.26 1.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 75.3 108.357 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.873 ' SG ' HD12 ' B' ' 11' ' ' LEU . 21.9 p 46.78 65.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 75.54 108.293 -179.965 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.0 32.44 0.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.517 1.136 . . . . 72.21 111.045 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.687 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -139.84 -161.18 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 64.34 110.313 -179.926 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.615 ' OD2' HG21 ' B' ' 25' ' ' THR . 2.9 t0 -131.52 107.01 8.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 55.22 109.255 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.508 ' HE2' ' HB3' ' B' ' 33' ' ' MET . 0.4 OUTLIER -40.08 158.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 65.21 111.006 179.919 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.2 t -106.68 156.54 7.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 53.32 109.28 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.62 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.79 141.6 42.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 53.41 109.267 -179.997 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.446 ' HG3' HG12 ' B' ' 6' ' ' VAL . 4.3 mm100 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 70.52 110.316 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.428 ' O ' ' CB ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.29 -0.633 . . . . 71.12 109.29 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.428 ' CB ' ' O ' ' A' ' 1' ' ' ALA . 21.8 m-20 76.49 121.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 72.03 109.297 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.447 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 34.1 tt0 -49.44 143.98 6.08 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.527 1.142 . . . . 70.3 110.232 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.447 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.15 4.21 66.9 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.491 1.119 . . . . 73.11 110.969 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.406 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.1 m-20 -96.48 151.36 19.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 0.75 . . . . 60.54 109.287 -179.945 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.89 145.66 22.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.442 1.089 . . . . 74.22 109.291 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.805 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -130.91 126.87 37.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 74.4 111.043 179.97 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.795 ' HG3' HG22 ' A' ' 15' ' ' VAL . 56.8 tttt -111.14 138.74 47.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 71.44 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.418 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 52.6 t -59.17 -28.76 66.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.532 1.145 . . . . 64.35 108.331 179.931 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 10.6 mm-40 66.3 7.01 4.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 74.52 110.268 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.521 HD11 ' OE1' ' A' ' 31' ' ' GLU . 26.8 mt -125.2 -84.8 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 65.43 109.288 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.0 p -57.6 -39.99 78.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 75.31 108.321 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.24 29.16 3.55 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.483 1.114 . . . . 64.01 110.923 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -88.08 131.78 34.54 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 0.735 . . . . 71.31 110.254 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.795 HG22 ' HG3' ' A' ' 8' ' ' LYS . 68.1 t -120.01 128.99 75.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.506 1.129 . . . . 73.5 109.239 -179.963 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.712 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.5 m -137.91 163.67 29.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 75.52 109.317 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.584 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 9.6 tttt -116.79 151.36 36.65 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.521 1.138 . . . . 73.31 109.284 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.804 ' HA ' HG12 ' B' ' 16' ' ' VAL . 44.2 t -97.45 86.89 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 74.35 109.324 179.96 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.472 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -68.43 -42.28 79.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 64.53 109.334 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -138.74 106.69 5.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 71.14 110.29 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -60.67 147.72 41.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 74.14 110.235 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.11 -147.39 7.04 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 65.15 111.023 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.22 -49.03 0.95 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 111.001 -0.839 . . . . 43.31 111.001 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.95 162.44 52.8 Favored Glycine 0 CA--C 1.529 0.944 0 N-CA-C 111.077 -0.809 . . . . 71.41 111.077 179.922 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.3 t -96.96 152.32 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 0.735 . . . . 71.12 110.402 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 1.0 OUTLIER -81.0 125.52 30.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 1.066 . . . . 73.14 109.316 179.928 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.5 t -115.51 149.15 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 75.1 109.276 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.6 t -157.36 130.32 7.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 73.11 108.252 -179.968 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.7 m 57.46 47.16 16.81 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 72.21 108.317 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 51.12 30.03 22.8 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.544 1.152 . . . . 73.22 110.985 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.521 ' OE1' HD11 ' A' ' 11' ' ' LEU . 13.9 tt0 -132.56 152.36 51.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 0.799 . . . . 61.12 110.302 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -81.8 103.26 11.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 75.33 109.376 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.606 ' HE3' HG22 ' A' ' 16' ' ' VAL . 35.6 mtp -42.4 126.26 3.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.499 1.124 . . . . 73.21 110.953 -179.944 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.415 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 4.7 t -85.24 164.73 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 74.41 109.276 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.805 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -124.43 140.33 53.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 75.53 109.328 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.131 . . . . 73.32 110.348 179.954 . . . . . . . . 0 0 . 1 . 024 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.592 ' H1 ' ' HB2' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.331 -0.618 . . . . 73.02 109.331 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 7.1 m120 52.43 98.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 70.22 109.352 -179.946 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 59.1 tt0 -46.14 134.15 8.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 74.25 110.322 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.07 8.15 56.93 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.417 1.073 . . . . 65.42 111.037 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -87.87 146.63 25.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 61.22 109.326 179.967 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.96 138.34 48.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 65.32 109.255 -179.944 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 7.3 m-85 -126.03 142.74 51.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 70.02 111.043 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.658 ' HD3' ' O ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -138.3 150.3 46.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 72.14 109.301 -179.974 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.658 ' O ' ' HD3' ' B' ' 8' ' ' LYS . 15.3 t -97.07 158.45 15.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 70.33 108.333 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -108.87 13.52 24.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 74.14 110.34 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.687 HD23 ' SG ' ' B' ' 29' ' ' CYS . 6.7 tp -131.71 -72.74 0.53 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 75.44 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.41 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 25.4 p -66.82 -18.43 65.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 72.43 108.336 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.41 44.69 97.71 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.115 . . . . 72.03 110.968 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.468 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.2 tt0 -99.92 134.27 43.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 0.737 . . . . 73.11 110.267 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.529 HG22 ' HB2' ' B' ' 8' ' ' LYS . 13.5 t -121.14 130.9 74.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 52.23 109.276 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 1.098 HG22 ' HE3' ' B' ' 33' ' ' MET . 27.3 m -140.7 163.85 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 72.41 109.329 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -111.35 158.45 19.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 51.43 109.336 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.712 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.2 t -109.01 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.45 1.094 . . . . 62.25 109.309 179.941 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.0 -41.49 86.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.407 1.067 . . . . 74.04 109.29 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.85 119.77 13.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 74.32 110.252 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.592 ' HB2' ' H1 ' ' B' ' 1' ' ' ALA . 12.0 pt-20 -64.65 157.8 26.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 75.14 110.232 -179.948 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -152.95 160.65 29.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 70.33 111.033 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.06 53.63 4.49 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.969 -0.852 . . . . 72.11 110.969 -179.945 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -136.24 -164.22 10.16 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.959 -0.856 . . . . 73.43 110.959 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -123.06 149.5 44.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 0.757 . . . . 72.41 110.492 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 26.1 mt -101.1 76.76 1.76 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 70.14 109.363 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -80.93 154.33 4.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.526 1.141 . . . . 44.11 109.192 -179.922 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.545 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 16.6 p -165.36 137.35 4.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 44.45 108.305 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.687 ' SG ' HD23 ' B' ' 11' ' ' LEU . 23.4 p 46.41 67.69 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 1.08 . . . . 72.32 108.335 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.417 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.11 34.46 0.08 OUTLIER Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.504 1.128 . . . . 62.05 111.023 -179.916 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.49 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.9 -161.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 0.727 . . . . 72.32 110.283 179.945 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 26.9 t70 -133.38 106.32 7.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.569 1.168 . . . . 70.25 109.299 -179.941 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 33' ' ' MET . . . . . 1.098 ' HE3' HG22 ' B' ' 16' ' ' VAL . 0.8 OUTLIER -45.32 163.06 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 74.25 111.014 179.991 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 4.4 t -109.74 164.03 6.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 63.24 109.302 179.899 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -116.31 135.81 53.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 73.12 109.287 179.992 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.555 ' NE2' ' CG ' ' B' ' 8' ' ' LYS . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 71.12 110.364 179.966 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.403 ' O ' ' CG ' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.296 -0.631 . . . . 71.23 109.296 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.1 m120 62.71 126.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 73.35 109.349 -179.947 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.415 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 66.5 tt0 -53.67 149.04 8.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.558 1.161 . . . . 63.43 110.313 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.415 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 89.8 0.58 78.19 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.474 1.109 . . . . 73.22 110.964 179.993 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 0.7 OUTLIER -98.01 148.58 23.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 0.744 . . . . 55.32 109.321 179.961 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.444 HG13 ' O ' ' A' ' 16' ' ' VAL . 27.4 t -113.06 142.63 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 70.43 109.308 -179.995 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 8.8 m-85 -126.11 138.43 53.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 75.21 110.968 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.6 ' HG3' HG22 ' A' ' 15' ' ' VAL . 2.6 tttt -113.48 156.43 23.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 64.05 109.365 179.921 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.8 t -78.53 -23.81 46.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.068 . . . . 54.24 108.303 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 61.94 10.94 3.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.108 . . . . 63.12 110.258 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 36.6 mt -131.24 -85.76 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 74.3 109.35 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -60.76 -28.09 68.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 72.12 108.271 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.8 34.15 5.84 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.481 1.113 . . . . 72.33 111.011 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.467 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 4.0 tt0 -87.02 133.12 33.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 51.54 110.261 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.6 HG22 ' HG3' ' A' ' 8' ' ' LYS . 50.4 t -119.97 128.46 75.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 74.21 109.261 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.4 m -138.78 164.68 25.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 74.41 109.314 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.427 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -118.0 165.01 14.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 63.43 109.306 179.953 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.505 ' HA ' HG12 ' B' ' 16' ' ' VAL . 75.9 t -109.26 89.31 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 71.41 109.342 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.407 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -70.06 -41.37 74.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 73.0 109.302 -179.951 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -144.2 104.23 4.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.595 1.184 . . . . 71.3 110.289 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -62.01 148.26 44.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 73.14 110.33 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.67 -168.28 11.34 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.447 1.092 . . . . 61.23 110.984 -179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -97.91 44.93 1.75 Allowed Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.019 -0.832 . . . . 32.14 111.019 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.1 143.68 11.91 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.943 -0.863 . . . . 74.53 110.943 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.9 t -92.42 136.4 33.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 0.792 . . . . 52.22 110.426 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.402 ' O ' ' HB2' ' A' ' 33' ' ' MET . 7.3 mt -77.75 123.97 27.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 74.5 109.289 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.4 ' HB ' ' HB ' ' B' ' 27' ' ' VAL . 2.4 t -118.43 149.95 20.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.102 . . . . 63.51 109.308 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 17.2 t -157.06 131.4 8.52 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.5 1.125 . . . . 70.22 108.34 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 74.4 m 59.16 46.06 13.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 65.33 108.275 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.35 26.59 37.51 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.52 1.137 . . . . 62.33 111.053 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 34.0 tt0 -128.67 162.03 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 0.755 . . . . 74.02 110.296 179.967 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.488 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 m-20 -92.34 100.8 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 74.02 109.326 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.577 ' CE ' HG22 ' A' ' 16' ' ' VAL . 21.4 mtp -37.35 127.92 1.03 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 71.21 110.985 -179.922 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 11.1 t -82.67 161.31 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 72.54 109.329 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 13.8 tmtt? -104.2 143.51 32.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.123 . . . . 74.31 109.263 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.0 mm100 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 71.33 110.296 179.976 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.712 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.258 -0.645 . . . . 63.13 109.258 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.472 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 27.1 p30 -118.98 57.45 0.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.421 1.076 . . . . 73.33 109.364 179.931 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.438 ' O ' ' O ' ' B' ' 2' ' ' ASN . 28.2 tt0 59.91 138.54 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 70.31 110.354 -179.948 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.416 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 73.01 21.21 80.04 Favored Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.531 1.145 . . . . 62.44 110.991 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.649 ' O ' HG23 ' B' ' 18' ' ' VAL . 0.0 OUTLIER -105.17 128.85 53.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 0.783 . . . . 75.53 109.294 -179.994 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 19.2 t -102.57 133.06 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.32 109.27 -179.966 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.596 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.8 m-85 -121.57 133.67 55.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 73.14 111.02 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.437 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 75.2 tttt -129.89 147.05 51.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 72.53 109.328 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 5.5 t -90.27 169.57 11.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 45.34 108.263 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -118.48 5.18 11.72 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.085 . . . . 65.15 110.226 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 2.2 tp -128.63 -65.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 73.51 109.275 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.3 p -71.11 -11.42 60.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 75.24 108.264 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.03 48.72 45.23 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.528 1.143 . . . . 44.12 111.079 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.437 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.7 tt0 -103.89 131.12 51.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 73.52 110.362 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.402 HG22 ' HG3' ' B' ' 8' ' ' LYS . 18.3 t -113.57 134.82 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 42.44 109.274 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.707 HG21 ' HE1' ' B' ' 33' ' ' MET . 16.8 m -143.47 162.36 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.56 1.163 . . . . 64.34 109.318 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.608 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -115.78 159.14 21.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 60.15 109.212 -179.924 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.712 HG11 ' HB1' ' B' ' 1' ' ' ALA . 60.2 t -112.63 86.45 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 72.21 109.294 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.53 -41.56 96.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 71.21 109.289 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.404 ' O ' ' O ' ' B' ' 21' ' ' GLU . 5.6 mt-10 -136.28 125.42 24.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 73.22 110.279 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.47 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 57.0 tt0 -40.01 160.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.534 1.146 . . . . 73.4 110.334 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.47 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -136.85 138.81 10.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.47 1.106 . . . . 31.23 111.0 179.975 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.15 38.86 3.14 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.947 -0.861 . . . . 71.54 110.947 -179.953 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -147.2 -144.05 3.95 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.031 -0.828 . . . . 51.21 111.031 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -128.93 149.16 50.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 0.749 . . . . 71.31 110.375 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.464 HD21 ' OE1' ' A' ' 14' ' ' GLN . 24.9 mt -95.15 81.09 3.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 73.25 109.31 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.439 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.4 t -82.06 154.2 4.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 53.42 109.287 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.454 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.9 p -165.62 135.12 3.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 71.23 108.234 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.474 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.3 p 47.81 67.09 0.88 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.102 . . . . 71.32 108.329 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.58 31.39 0.08 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.596 1.185 . . . . 52.43 110.999 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.439 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -135.71 -162.14 1.23 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.591 0.818 . . . . 74.45 110.267 179.939 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.69 102.28 5.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 71.14 109.271 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.707 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -42.08 150.65 0.12 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 75.4 111.069 179.99 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.4 t -97.8 157.96 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.085 . . . . 74.23 109.327 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.596 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.14 140.75 43.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 55.22 109.317 179.992 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 74.0 110.279 179.993 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.442 ' CB ' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.357 -0.608 . . . . 44.32 109.357 . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.436 ' OD1' ' CG ' ' A' ' 5' ' ' ASP . 1.9 p30 41.86 92.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 71.24 109.272 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.439 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 37.1 tt0 -35.05 144.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 74.53 110.298 179.962 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.07 -3.5 51.78 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.493 1.121 . . . . 70.51 111.072 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.436 ' CG ' ' OD1' ' A' ' 2' ' ' ASN . 4.0 m-20 -91.3 153.38 19.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 74.23 109.267 -179.982 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -120.69 139.84 46.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 32.25 109.275 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 12.0 m-85 -124.39 136.48 54.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 71.24 110.988 -179.987 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.562 ' HG3' HG22 ' A' ' 15' ' ' VAL . 36.1 tttt -123.36 137.02 54.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 71.32 109.282 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.5 t -72.16 152.31 42.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 72.11 108.312 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.518 ' O ' HD23 ' A' ' 11' ' ' LEU . 10.2 mm-40 -105.12 15.24 27.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 71.43 110.357 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.518 HD23 ' O ' ' A' ' 10' ' ' GLU . 4.3 mt -119.87 -81.21 0.63 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 73.21 109.358 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.4 p -67.65 -53.9 24.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.568 1.167 . . . . 61.3 108.298 179.959 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.11 25.99 2.85 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.473 1.108 . . . . 50.11 110.985 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.611 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.8 OUTLIER -76.4 137.74 39.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 0.745 . . . . 71.13 110.357 179.984 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.562 HG22 ' HG3' ' A' ' 8' ' ' LYS . 37.0 t -117.66 138.28 48.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.118 . . . . 74.4 109.3 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.611 HG13 ' OE1' ' A' ' 14' ' ' GLN . 13.0 m -143.6 163.62 15.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 73.14 109.26 -179.923 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.528 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.0 ttmt -114.6 163.61 15.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.404 1.065 . . . . 72.5 109.361 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.49 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 72.4 t -106.48 88.41 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 70.43 109.278 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -69.27 -42.65 75.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 70.01 109.304 179.933 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.43 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 9.4 tp10 -138.64 126.78 22.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 51.35 110.299 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -47.86 156.04 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 65.43 110.331 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.52 ' N ' ' NE2' ' B' ' 14' ' ' GLN . . . -125.14 -167.71 12.62 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.45 1.094 . . . . 54.11 110.985 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -114.02 -48.27 0.58 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.992 -0.843 . . . . 31.23 110.992 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -89.85 -172.94 45.31 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.993 -0.843 . . . . 63.11 110.993 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.7 t -97.42 150.43 21.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 0.738 . . . . 53.44 110.47 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.402 ' HB3' ' HE2' ' A' ' 33' ' ' MET . 61.6 mt -83.11 118.47 23.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 75.22 109.338 179.945 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.974 HG13 ' O ' ' A' ' 31' ' ' GLU . 45.2 t -109.86 140.76 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 63.2 109.298 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' CYS . 48.1 t -140.47 133.26 29.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 62.22 108.241 179.978 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.489 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 21.3 p 39.81 78.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 72.21 108.271 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.445 ' C ' ' O ' ' A' ' 29' ' ' CYS . . . 33.13 41.49 0.13 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.487 1.117 . . . . 72.42 111.087 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.974 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -144.21 -173.63 4.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 0.788 . . . . 74.24 110.265 -179.994 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.636 ' OD1' HG22 ' A' ' 27' ' ' VAL . 0.1 OUTLIER -126.08 117.26 22.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 70.22 109.304 -179.956 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.51 ' CE ' HG21 ' A' ' 16' ' ' VAL . 6.7 mtm -56.32 145.92 25.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 73.23 110.956 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.469 HG21 ' HG3' ' A' ' 10' ' ' GLU . 5.5 t -103.12 163.37 3.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.535 1.147 . . . . 75.12 109.279 179.963 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.19 131.25 54.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 64.11 109.301 179.938 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 61.12 110.307 179.975 . . . . . . . . 0 0 . 1 . 026 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.553 ' H2 ' ' HA ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.325 -0.62 . . . . 71.43 109.325 . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' B' ' 1' ' ' ALA . 3.8 m-20 39.12 89.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 40.31 109.27 179.962 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -42.4 133.31 3.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 75.33 110.261 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.96 12.15 59.37 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.524 1.14 . . . . 64.11 110.99 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -95.72 147.22 23.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 65.25 109.283 179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.568 HG22 ' HG3' ' B' ' 17' ' ' LYS . 8.3 t -112.68 142.22 25.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 62.33 109.27 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.594 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.2 m-85 -128.25 132.23 48.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 75.43 111.016 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.425 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 10.4 tttt -129.11 150.96 50.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.149 . . . . 62.3 109.27 -179.937 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 32.0 t -97.61 168.08 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 70.03 108.322 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 81.6 mm-40 -108.56 -18.2 13.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 72.22 110.285 -179.954 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.894 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.5 OUTLIER -95.51 -77.2 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.558 1.161 . . . . 73.3 109.234 -179.932 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.7 p -61.21 -29.86 70.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.082 . . . . 71.0 108.259 -179.974 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 71.8 27.98 69.79 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.491 1.119 . . . . 74.51 110.999 -179.935 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.52 ' NE2' ' N ' ' A' ' 22' ' ' GLY . 1.9 tt0 -82.07 142.13 32.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 0.751 . . . . 72.02 110.377 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.444 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 41.3 t -119.29 136.6 55.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.2 109.346 -179.975 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.558 HG22 ' SD ' ' B' ' 33' ' ' MET . 18.8 m -143.38 161.88 16.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.439 1.087 . . . . 61.51 109.297 179.971 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.568 ' HG3' HG22 ' B' ' 6' ' ' VAL . 3.1 tttt -113.03 166.08 11.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 73.31 109.328 -179.981 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.493 ' HA ' HG12 ' A' ' 16' ' ' VAL . 86.7 t -109.63 89.09 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 73.12 109.308 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.32 -41.2 77.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 63.44 109.336 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.407 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 16.6 tp10 -138.82 119.33 13.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 71.44 110.285 179.951 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.553 ' HA ' ' H2 ' ' B' ' 1' ' ' ALA . 46.8 mt-10 -41.55 150.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 74.44 110.218 -179.956 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.453 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.26 -160.77 10.97 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 71.43 110.967 179.969 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -131.79 -49.14 0.1 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.002 -0.839 . . . . 63.24 111.002 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.36 -158.4 5.91 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.008 -0.837 . . . . 33.15 111.008 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.456 HG21 ' OD2' ' B' ' 32' ' ' ASP . 1.9 m -114.04 151.1 32.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 74.22 110.401 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 HE22 ' A' ' 14' ' ' GLN . 73.6 mt -89.52 89.43 7.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 61.11 109.313 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.436 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.3 t -79.12 153.22 4.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 45.33 109.316 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.492 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 21.5 p -167.09 138.16 3.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 61.13 108.285 -179.97 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.894 ' SG ' HD12 ' B' ' 11' ' ' LEU . 23.7 p 47.73 62.3 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 75.13 108.259 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 41.11 35.16 1.0 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 54.31 110.973 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.771 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -141.51 -163.19 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 52.24 110.316 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.456 ' OD2' HG21 ' B' ' 25' ' ' THR . 1.0 OUTLIER -132.58 101.27 5.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 60.4 109.301 -179.978 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.558 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -38.3 151.11 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 74.34 111.039 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.7 t -98.26 160.82 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 73.14 109.254 -179.946 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.594 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.59 143.34 39.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 72.2 109.265 179.978 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.55 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.4 mm100 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 74.33 110.275 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.449 ' O ' ' HB2' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.352 -0.61 . . . . 51.31 109.352 . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.449 ' HB2' ' O ' ' A' ' 1' ' ' ALA . 15.4 m-20 67.86 129.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 50.21 109.271 179.941 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.422 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 33.9 tt0 -57.63 151.41 17.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 63.43 110.351 179.915 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.422 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 83.46 9.73 83.03 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.533 1.146 . . . . 71.04 111.002 179.965 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.414 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 0.6 OUTLIER -101.52 149.94 23.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 74.12 109.268 -179.967 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.14 137.59 49.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 72.23 109.335 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.59 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -125.05 135.59 52.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 71.23 110.977 -179.964 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.725 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.8 ttpt -110.06 164.21 12.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 71.52 109.313 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.4 t -83.23 -25.49 31.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.596 1.185 . . . . 75.31 108.322 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 65.1 12.12 7.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 75.15 110.307 179.971 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.402 ' HG ' ' OE1' ' A' ' 31' ' ' GLU . 18.1 mt -133.29 -86.26 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.579 1.175 . . . . 74.42 109.256 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.6 p -56.01 -40.34 73.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 55.21 108.323 -179.956 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.19 35.52 2.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.583 1.177 . . . . 35.44 110.965 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.433 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 2.7 tt0 -96.05 131.98 41.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 0.731 . . . . 54.33 110.312 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.725 HG22 ' HG3' ' A' ' 8' ' ' LYS . 46.7 t -120.81 132.85 69.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.14 . . . . 64.04 109.316 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.658 HG12 ' HA ' ' B' ' 18' ' ' VAL . 14.6 m -140.03 164.32 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 71.43 109.323 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.622 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.0 ttpt -115.67 151.86 34.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 74.31 109.265 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.747 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.9 t -100.2 85.86 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 75.53 109.327 179.963 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.571 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 40.7 tp -68.12 -43.38 78.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 73.34 109.23 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -135.48 120.89 19.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 73.32 110.358 -179.955 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -66.15 155.05 38.04 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.494 1.121 . . . . 74.44 110.297 -179.939 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.2 178.49 20.79 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 72.43 110.959 -179.893 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.64 45.72 1.83 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.0 -0.84 . . . . 54.21 111.0 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.85 152.24 23.8 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.986 -0.845 . . . . 74.4 110.986 179.953 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -92.33 142.36 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 0.783 . . . . 74.55 110.412 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.71 ' HB3' ' HE2' ' A' ' 33' ' ' MET . 10.7 mt -78.91 121.39 24.81 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 61.12 109.278 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.47 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 6.3 t -116.38 150.62 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 43.15 109.286 179.955 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.3 t -161.67 129.15 4.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 74.32 108.291 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.4 m 57.85 47.73 14.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 75.25 108.31 -179.964 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.97 28.74 18.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.519 1.137 . . . . 54.41 111.003 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.527 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.3 tt0 -131.47 151.97 51.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 63.31 110.286 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.527 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 47.1 m-20 -82.72 100.75 10.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 71.45 109.283 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.71 ' HE2' ' HB3' ' A' ' 26' ' ' LEU . 1.6 mtm -37.36 135.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 61.43 111.033 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.448 HG12 ' N ' ' A' ' 35' ' ' LYS . 20.4 t -93.77 166.01 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 73.33 109.291 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.59 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 140.64 46.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.093 . . . . 63.12 109.328 -179.969 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.8 mm100 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 74.11 110.311 179.986 . . . . . . . . 0 0 . 1 . 027 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.422 ' N ' ' HG3' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.285 -0.635 . . . . 74.32 109.285 . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -149.7 139.46 21.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 74.52 109.284 179.992 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 41.0 tt0 -73.1 118.63 16.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.58 1.175 . . . . 75.2 110.329 179.998 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.425 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 101.21 6.29 51.52 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.476 1.11 . . . . 63.25 110.976 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -92.87 147.7 22.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 0.792 . . . . 73.43 109.308 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.0 t -117.75 136.7 54.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 71.03 109.277 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.0 m-85 -121.51 138.37 54.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 64.22 111.016 179.976 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.472 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 21.1 tttt -131.39 151.09 51.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 72.44 109.339 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 6.4 t -92.84 173.88 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.479 1.112 . . . . 54.42 108.267 -179.925 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 73.9 mm-40 -121.43 5.37 10.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.589 1.181 . . . . 74.22 110.317 179.939 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 3.1 tp -129.88 -66.3 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.44 109.303 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -70.58 -11.61 61.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 71.54 108.315 179.934 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.68 47.69 51.86 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.495 1.122 . . . . 71.21 110.994 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.472 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -102.93 134.2 46.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 0.772 . . . . 72.35 110.272 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.431 HG22 ' CG ' ' B' ' 8' ' ' LYS . 37.8 t -118.83 130.93 72.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 74.54 109.265 179.951 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.791 HG21 ' HE1' ' B' ' 33' ' ' MET . 16.8 m -139.29 163.46 26.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 75.35 109.289 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.508 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -112.49 161.3 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 63.44 109.31 -179.986 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.658 ' HA ' HG12 ' A' ' 16' ' ' VAL . 99.2 t -107.98 86.2 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 75.35 109.269 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tt -67.8 -41.0 83.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.24 109.317 -180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.418 ' HA ' ' OE1' ' B' ' 20' ' ' GLU . 7.3 tp10 -137.29 117.08 13.11 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.086 . . . . 75.13 110.273 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.422 ' HG3' ' N ' ' B' ' 1' ' ' ALA . 36.5 tt0 -44.18 155.59 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 42.51 110.262 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.49 176.14 19.29 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.485 1.115 . . . . 61.34 111.041 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -100.78 -47.53 1.62 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 111.008 -0.837 . . . . 63.21 111.008 -179.938 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.32 -147.86 1.0 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.045 -0.822 . . . . 43.24 111.045 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.6 m -124.3 156.34 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 0.779 . . . . 61.43 110.408 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 68.2 mt -88.68 89.32 7.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 70.54 109.303 -179.943 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.563 HG13 ' O ' ' B' ' 31' ' ' GLU . 6.7 t -79.73 148.34 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 63.3 109.331 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 15.8 p -160.55 134.47 7.06 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.427 1.079 . . . . 55.43 108.337 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.471 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.6 p 48.07 68.85 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 71.15 108.276 -179.943 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.91 31.0 0.04 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.458 1.099 . . . . 72.14 110.92 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.563 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -138.37 -166.6 2.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 0.771 . . . . 65.35 110.305 179.963 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -128.88 104.74 7.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 73.45 109.357 179.954 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.791 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -41.07 156.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 71.34 110.997 -179.944 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -104.93 163.69 4.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 53.04 109.323 -179.942 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.605 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.04 142.58 44.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 74.5 109.281 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 3.4 mm100 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 71.32 110.337 179.988 . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.587 ' HB1' ' CZ ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.302 -0.629 . . . . 65.51 109.302 . . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.414 ' CB ' ' CG ' ' A' ' 5' ' ' ASP . 88.2 m-20 52.47 100.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.47 1.106 . . . . 74.31 109.294 -179.974 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.409 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 32.1 tt0 -58.9 128.8 39.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 72.34 110.256 -179.973 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.87 -0.37 64.63 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.486 1.116 . . . . 75.04 110.99 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.414 ' CG ' ' CB ' ' A' ' 2' ' ' ASN . 1.0 OUTLIER -98.98 145.18 27.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 0.786 . . . . 64.41 109.332 179.978 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.479 HG13 ' O ' ' A' ' 16' ' ' VAL . 40.4 t -103.89 145.56 12.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.467 1.105 . . . . 74.02 109.333 179.968 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.587 ' CZ ' ' HB1' ' A' ' 1' ' ' ALA . 6.0 m-85 -128.8 135.08 48.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 75.14 111.06 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.631 ' HD2' HG22 ' A' ' 15' ' ' VAL . 8.0 tttt -109.46 156.99 19.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 65.54 109.279 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.406 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 45.3 t -79.68 -25.44 41.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 73.24 108.261 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.569 ' HG3' HG21 ' A' ' 34' ' ' VAL . 6.1 mm-40 63.23 10.13 4.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 73.53 110.286 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.418 HD11 ' HG3' ' A' ' 31' ' ' GLU . 18.8 mt -129.86 -86.24 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 54.44 109.357 179.921 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 31.6 p -59.8 -30.99 69.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 74.11 108.328 179.914 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.4 36.98 4.44 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.142 . . . . 71.24 110.987 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.409 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.1 tt0 -92.57 135.07 34.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 0.77 . . . . 74.13 110.271 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.631 HG22 ' HD2' ' A' ' 8' ' ' LYS . 31.9 t -119.88 131.41 72.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 70.02 109.309 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.673 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.0 m -139.57 163.32 25.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 72.15 109.33 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.567 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 7.6 tttp -117.28 153.32 33.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 72.32 109.314 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.79 ' HA ' HG12 ' B' ' 16' ' ' VAL . 76.2 t -99.23 86.97 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 74.45 109.278 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -42.85 82.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 61.01 109.25 -179.981 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -141.14 112.86 7.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 71.41 110.293 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -69.82 148.5 49.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 75.51 110.314 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.05 -171.65 12.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 72.12 111.022 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.44 40.8 2.91 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 110.968 -0.853 . . . . 42.54 110.968 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.28 173.3 26.61 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.946 -0.861 . . . . 63.21 110.946 -179.989 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -117.91 150.41 39.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 73.31 110.389 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.514 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 0.5 OUTLIER -83.14 125.31 31.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.463 1.102 . . . . 55.55 109.328 -179.973 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.486 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 7.5 t -119.96 146.91 24.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 75.31 109.299 -179.967 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -157.18 130.73 8.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.572 1.17 . . . . 73.34 108.311 179.925 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.1 m 57.27 46.14 19.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 73.43 108.34 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.72 30.89 36.74 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 72.13 111.017 -179.947 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.418 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -131.42 154.64 48.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 0.799 . . . . 73.1 110.314 179.976 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.38 99.23 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 71.45 109.274 -179.919 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.465 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 2.8 mtm -39.6 126.3 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.55 111.059 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.569 HG21 ' HG3' ' A' ' 10' ' ' GLU . 4.3 t -81.34 162.95 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 55.34 109.236 -179.925 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.33 144.02 38.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 62.42 109.3 179.991 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 71.44 110.301 179.964 . . . . . . . . 0 0 . 1 . 028 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.419 ' N ' ' OE1' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.334 -0.617 . . . . 73.02 109.334 . . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.42 ' O ' ' C ' ' B' ' 3' ' ' GLU . 83.1 m-20 41.36 90.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 74.43 109.285 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.42 ' C ' ' O ' ' B' ' 2' ' ' ASN . 33.7 tt0 -37.24 130.24 0.9 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 63.3 110.354 -179.988 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.49 18.01 31.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.477 1.111 . . . . 72.54 110.985 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 24.0 m-20 -95.93 147.96 23.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 0.741 . . . . 71.52 109.34 179.983 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.537 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.0 t -116.17 137.7 49.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 73.1 109.331 179.965 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.601 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.1 m-85 -126.39 136.75 53.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 63.03 111.004 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.775 ' HB2' HG22 ' B' ' 15' ' ' VAL . 18.0 tttt -131.45 152.31 50.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 75.32 109.273 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 11.3 t -94.09 169.94 9.89 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.533 1.145 . . . . 74.5 108.25 -179.954 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -115.5 4.48 14.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 72.21 110.317 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.493 HD23 ' SG ' ' B' ' 29' ' ' CYS . 4.8 tp -127.34 -71.01 0.69 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 73.55 109.266 -179.97 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.425 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.2 p -65.01 -14.7 61.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 33.43 108.305 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.78 40.66 81.02 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.51 1.131 . . . . 44.4 111.006 179.968 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.514 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.7 tt0 -96.41 131.2 43.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 0.78 . . . . 71.31 110.271 -179.94 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.775 HG22 ' HB2' ' B' ' 8' ' ' LYS . 46.5 t -119.97 128.91 75.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 74.43 109.304 179.946 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.79 HG12 ' HA ' ' A' ' 18' ' ' VAL . 16.9 m -138.77 164.49 25.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.501 1.126 . . . . 71.22 109.307 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.534 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.5 ttmp? -112.72 159.15 19.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.34 109.305 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.673 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.8 t -106.99 84.57 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.474 1.108 . . . . 71.03 109.306 -179.983 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.55 -40.29 92.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 62.14 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -141.05 121.89 14.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 74.43 110.328 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.419 ' OE1' ' N ' ' B' ' 1' ' ' ALA . 41.4 tt0 -66.16 156.77 33.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 64.22 110.332 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.26 -156.09 7.75 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.577 1.173 . . . . 71.43 111.008 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -128.17 44.06 1.27 Allowed Glycine 0 CA--C 1.529 0.938 0 N-CA-C 111.017 -0.833 . . . . 15.31 111.017 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.01 -158.7 8.06 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.993 -0.843 . . . . 71.2 110.993 -179.971 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -120.4 152.63 37.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 72.14 110.409 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.409 HD21 ' NE2' ' A' ' 14' ' ' GLN . 57.7 mt -93.53 85.55 4.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 64.14 109.397 179.868 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.602 HG22 ' OD1' ' B' ' 32' ' ' ASP . 2.3 t -79.95 155.24 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 63.51 109.306 -179.955 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.434 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.3 p -165.13 136.03 3.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 74.24 108.312 179.989 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.493 ' SG ' HD23 ' B' ' 11' ' ' LEU . 22.1 p 46.05 68.42 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.423 1.077 . . . . 44.24 108.277 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.04 34.3 0.07 OUTLIER Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.488 1.118 . . . . 70.31 111.023 -179.994 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.26 -162.6 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 64.42 110.242 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.602 ' OD1' HG22 ' B' ' 27' ' ' VAL . 63.6 m-20 -130.28 105.72 8.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 51.45 109.249 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.621 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -43.32 160.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 63.12 110.992 179.943 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -108.47 164.62 5.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 72.5 109.321 -179.967 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.601 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.01 145.98 38.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 40.34 109.294 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.537 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.3 mm100 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 71.34 110.338 179.971 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.456 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.341 -0.614 . . . . 73.23 109.341 . . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.442 ' ND2' ' C ' ' A' ' 1' ' ' ALA . 3.6 p30 40.65 92.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 72.14 109.301 -179.981 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.44 ' C ' ' O ' ' A' ' 2' ' ' ASN . 30.7 tt0 -35.63 145.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 65.31 110.275 -179.968 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.87 -1.8 59.8 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.13 . . . . 44.45 110.988 179.963 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.412 ' CG ' ' OD1' ' A' ' 2' ' ' ASN . 1.1 m-20 -94.66 156.09 16.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 0.777 . . . . 75.04 109.36 179.956 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.506 HG12 ' HG3' ' A' ' 36' ' ' GLN . 18.9 t -118.23 142.53 32.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.178 . . . . 70.42 109.293 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.583 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.5 m-85 -131.17 134.96 47.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 74.24 111.011 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.751 ' HG3' HG22 ' A' ' 15' ' ' VAL . 11.1 ttpt -110.06 165.69 11.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.432 1.082 . . . . 70.24 109.292 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.4 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 44.0 t -85.16 -27.0 26.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.2 108.311 179.973 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.529 ' HG3' HG21 ' A' ' 34' ' ' VAL . 8.7 mm-40 65.28 9.07 5.36 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.514 1.134 . . . . 74.14 110.252 -179.991 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.497 HD11 ' OE1' ' A' ' 31' ' ' GLU . 45.2 mt -129.43 -85.95 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 50.03 109.269 179.936 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.5 p -58.57 -31.1 67.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 64.31 108.322 -179.981 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.58 36.25 4.64 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.465 1.103 . . . . 62.3 111.014 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.625 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.6 OUTLIER -96.44 133.98 40.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 0.788 . . . . 64.12 110.294 -179.978 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.751 HG22 ' HG3' ' A' ' 8' ' ' LYS . 55.8 t -119.88 136.71 56.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.516 1.135 . . . . 71.45 109.355 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.716 HG21 ' HE1' ' A' ' 33' ' ' MET . 14.3 m -140.95 163.31 21.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 73.42 109.375 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.484 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.6 ttmm -113.85 165.61 12.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 61.0 109.253 -179.989 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.502 ' HA ' HG12 ' B' ' 16' ' ' VAL . 79.2 t -109.79 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 75.45 109.307 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.402 ' O ' ' OE2' ' A' ' 3' ' ' GLU . 0.0 OUTLIER -66.73 -42.13 86.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 74.02 109.285 -179.969 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -141.55 118.84 11.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 60.51 110.316 -179.962 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -44.21 159.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 75.41 110.309 179.997 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.452 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -139.91 172.88 23.19 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.5 1.125 . . . . 32.31 111.005 179.958 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.84 -47.17 4.01 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.962 -0.855 . . . . 51.43 110.962 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.69 176.4 53.75 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.936 -0.866 . . . . 70.13 110.936 -179.955 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -104.67 145.6 30.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 72.04 110.398 179.993 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.486 HD22 ' HE1' ' B' ' 33' ' ' MET . 7.5 mt -78.23 123.34 26.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 73.34 109.259 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.638 HG13 ' O ' ' A' ' 31' ' ' GLU . 46.2 t -118.78 145.26 25.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 75.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 14.0 t -149.85 129.79 13.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.563 1.164 . . . . 55.33 108.276 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 67.9 m 59.8 43.26 15.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 60.43 108.343 -179.991 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.68 26.8 54.11 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.533 1.146 . . . . 72.11 110.953 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.638 ' O ' HG13 ' A' ' 27' ' ' VAL . 29.7 tt0 -127.75 161.82 28.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 0.795 . . . . 70.0 110.279 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.472 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 24.1 t0 -89.55 103.02 15.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 74.12 109.334 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.716 ' HE1' HG21 ' A' ' 16' ' ' VAL . 29.4 mtp -42.01 130.33 3.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 72.33 110.983 -179.977 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.529 HG21 ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -86.78 164.39 2.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 64.4 109.298 -179.985 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.583 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.68 142.18 41.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.02 109.317 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.506 ' HG3' HG12 ' A' ' 6' ' ' VAL . 4.4 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 54.32 110.302 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.486 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.331 -0.618 . . . . 64.14 109.331 . . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.547 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 0.6 OUTLIER -65.25 147.8 52.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.132 . . . . 62.41 109.358 179.958 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 64.1 tt0 -54.56 139.68 37.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 75.25 110.321 179.998 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.38 6.65 70.64 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.483 1.115 . . . . 74.4 110.998 179.996 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.547 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 7.2 m-20 -88.18 158.41 18.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 71.3 109.344 179.982 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.491 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.6 t -124.73 138.26 54.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 70.44 109.262 179.992 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.581 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.6 m-85 -129.41 129.61 44.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 62.33 110.946 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.515 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 79.5 tttt -125.92 162.09 26.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 75.24 109.313 179.931 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 8.2 t -101.38 168.36 9.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 74.42 108.26 -179.941 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -117.68 11.71 13.75 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.475 1.11 . . . . 73.43 110.276 179.972 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.714 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.3 tp -133.81 -68.32 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 62.21 109.366 179.964 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 12' ' ' CYS . . . . . 0.424 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 19.1 p -68.14 -15.9 63.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 52.1 108.301 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.64 45.46 93.24 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.452 1.095 . . . . 51.13 111.007 179.947 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.515 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.9 tt0 -99.9 142.58 31.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 0.796 . . . . 73.44 110.32 -179.97 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.408 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 33.8 t -120.89 136.18 58.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.52 109.323 179.974 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.617 HG22 ' SD ' ' B' ' 33' ' ' MET . 17.4 m -144.34 161.43 14.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 52.31 109.317 179.96 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.467 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -110.95 166.48 11.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 73.25 109.267 -179.988 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.489 ' HA ' HG12 ' A' ' 16' ' ' VAL . 75.8 t -113.74 87.37 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 65.44 109.271 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.47 HD13 ' O ' ' B' ' 19' ' ' LEU . 0.3 OUTLIER -69.2 -38.89 78.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 64.31 109.29 179.943 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.408 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 3.2 tp10 -143.33 113.93 7.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 60.31 110.318 -179.992 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.408 ' N ' ' OE1' ' B' ' 20' ' ' GLU . 3.1 pt-20 -42.85 154.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 73.33 110.383 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.462 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -122.5 -160.11 10.81 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.458 1.099 . . . . 63.23 110.984 -179.956 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -123.58 -49.8 0.22 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.004 -0.838 . . . . 71.42 111.004 -179.993 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.77 -150.62 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.981 -0.848 . . . . 51.43 110.981 179.988 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -117.6 152.1 35.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 0.739 . . . . 73.1 110.373 -179.953 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 30.4 mt -87.92 90.08 8.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 73.33 109.269 179.991 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 4.3 t -83.47 157.3 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 64.35 109.291 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 11.6 p -174.74 130.25 0.33 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 73.31 108.285 179.98 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.714 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.8 p 47.97 63.33 2.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 72.14 108.293 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.53 36.37 0.42 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 74.05 111.044 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -146.81 139.93 25.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 0.802 . . . . 61.24 110.315 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -82.51 97.54 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 64.41 109.277 -179.968 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.617 ' SD ' HG22 ' B' ' 16' ' ' VAL . 7.4 ttm -39.46 127.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 63.02 111.026 179.953 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -81.12 157.98 4.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 73.43 109.332 179.951 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.581 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.89 146.78 29.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 70.43 109.219 -179.951 . . . . . . . . 3 3 . 1 . 029 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.491 ' HG3' HG12 ' B' ' 6' ' ' VAL . 3.7 mm100 . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 74.44 110.32 179.956 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 31.4 tt0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.416 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.26 -0.38 71.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -96.99 149.41 21.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.545 HG12 ' HG3' ' A' ' 36' ' ' GLN . 9.7 t -118.3 138.17 49.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.549 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 7.3 m-85 -123.05 140.49 52.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.641 ' HG3' HG22 ' A' ' 15' ' ' VAL . 4.2 tttt -112.37 165.04 12.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.429 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 36.6 t -83.23 -28.91 28.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.544 ' HG3' HG21 ' A' ' 34' ' ' VAL . 1.3 mm-40 69.48 11.32 8.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.336 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.409 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 35.4 mt -133.57 -86.77 0.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.8 p -56.53 -38.78 72.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.58 33.19 3.17 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.566 1.166 . . . . 0.0 110.97 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.442 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 4.6 tt0 -90.58 131.98 35.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 0.802 . . . . 0.0 110.275 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.641 HG22 ' HG3' ' A' ' 8' ' ' LYS . 92.3 t -122.16 132.01 71.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.678 HG12 ' HA ' ' B' ' 18' ' ' VAL . 14.6 m -139.29 163.92 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.281 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.63 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.36 150.66 37.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.344 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.856 ' HA ' HG12 ' B' ' 16' ' ' VAL . 77.7 t -94.62 86.53 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.623 HD13 ' O ' ' A' ' 19' ' ' LEU . 2.0 tm? -65.19 -43.92 90.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -143.38 105.11 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.107 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.407 ' HA ' ' OE1' ' B' ' 14' ' ' GLN . 18.4 pt-20 -62.79 145.13 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.16 -169.44 11.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.28 45.28 2.43 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -139.92 166.99 25.53 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -115.05 139.09 50.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.388 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.689 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.9 mt -81.78 112.17 18.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.8 t -111.81 146.05 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t -155.38 130.61 9.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 108.315 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 60.9 m 54.79 52.76 11.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 108.323 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.99 31.67 5.81 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.506 1.129 . . . . 0.0 111.014 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.465 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 35.9 tt0 -133.09 157.1 46.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.465 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -90.79 102.45 15.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.158 . . . . 0.0 109.293 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.433 ' C ' ' O ' ' A' ' 32' ' ' ASP . 5.0 mtp -35.21 142.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.544 HG21 ' HG3' ' A' ' 10' ' ' GLU . 17.6 t -97.02 161.9 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 12.0 tmtt? -101.47 132.64 46.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.545 ' HG3' HG12 ' A' ' 6' ' ' VAL . 24.1 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 111.016 -0.833 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 27.3 m-20 -94.66 145.45 24.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.329 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.699 HG12 ' HG3' ' B' ' 36' ' ' GLN . 4.3 t -110.13 140.19 30.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.4 m-85 -126.31 135.68 51.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.987 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.82 ' HB2' HG22 ' B' ' 15' ' ' VAL . 12.9 tttt -132.1 151.37 51.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 35.9 t -99.42 166.88 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 108.307 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -108.62 -19.14 13.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.839 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.9 OUTLIER -91.2 -76.73 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 7.6 p -63.11 -36.51 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.95 24.82 54.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.689 ' NE2' HD21 ' A' ' 26' ' ' LEU . 8.8 tt0 -80.68 138.47 36.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 0.791 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.82 HG22 ' HB2' ' B' ' 8' ' ' LYS . 58.0 t -122.79 130.04 74.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.856 HG12 ' HA ' ' A' ' 18' ' ' VAL . 16.6 m -138.85 163.14 27.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 15.5 ttmt -108.77 159.82 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.678 ' HA ' HG12 ' A' ' 16' ' ' VAL . 57.1 t -105.72 85.9 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -41.95 91.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -142.17 113.85 7.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -60.55 151.81 27.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.278 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -145.34 162.65 28.2 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.534 1.146 . . . . 0.0 110.955 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.27 51.8 4.57 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.65 -176.31 18.55 Favored Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 6.1 m -116.88 147.61 42.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 0.764 . . . . 0.0 110.378 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 49.7 mt -96.48 85.25 3.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.428 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.2 t -77.84 155.69 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.466 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 22.3 p -167.53 137.3 2.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.287 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.839 ' SG ' HD12 ' B' ' 11' ' ' LEU . 24.9 p 47.5 65.73 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 108.32 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.66 33.85 0.15 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.652 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -140.89 -162.11 1.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 0.713 . . . . 0.0 110.325 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -131.68 105.29 7.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.464 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -39.53 156.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -103.19 162.62 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.06 142.45 41.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.699 ' HG3' HG12 ' B' ' 6' ' ' VAL . 8.6 mm-40 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.309 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.256 -0.276 . . . . 51.51 110.256 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.73 25.42 38.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 75.14 110.988 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -100.39 148.78 24.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 0.753 . . . . 75.21 109.3 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -118.55 137.54 52.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.611 1.194 . . . . 74.14 109.368 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 14.5 m-85 -126.33 148.25 49.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 64.01 110.958 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.506 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 71.2 tttt -131.36 147.36 52.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 1.113 . . . . 55.43 109.306 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 11.7 t -78.8 168.71 19.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 61.11 108.323 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.468 ' CG ' HG21 ' A' ' 34' ' ' VAL . 8.4 mm-40 -115.32 18.79 15.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 55.21 110.245 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.7 HD23 ' HB3' ' A' ' 29' ' ' CYS . 9.8 tp -142.46 -71.09 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 75.53 109.264 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.413 ' SG ' ' HB3' ' A' ' 14' ' ' GLN . 19.9 p -71.32 -11.33 60.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 74.21 108.221 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.23 40.13 74.1 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.452 1.095 . . . . 51.31 110.962 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.506 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 3.5 tt0 -84.46 141.29 30.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 0.786 . . . . 75.34 110.286 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' ' HG3' ' A' ' 14' ' ' GLN . 46.0 t -112.96 133.73 57.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 62.33 109.291 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.624 HG21 ' HE3' ' A' ' 33' ' ' MET . 14.2 m -143.34 163.26 16.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.585 1.178 . . . . 52.11 109.271 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.437 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -116.68 167.92 10.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 62.32 109.29 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.471 ' HA ' HG12 ' B' ' 16' ' ' VAL . 34.8 t -120.29 89.1 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 74.11 109.34 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.62 -39.59 77.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 74.44 109.324 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.9 tp10 -141.64 113.14 7.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 71.34 110.322 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -53.22 154.04 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.134 . . . . 74.42 110.306 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.402 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -119.3 -162.15 11.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.475 1.109 . . . . 54.02 110.983 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.65 -41.98 3.74 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.056 -0.817 . . . . 53.23 111.056 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -96.59 -171.13 34.53 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 44.32 111.027 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.7 t -102.98 154.98 18.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 0.766 . . . . 74.33 110.406 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.7 mt -78.91 113.31 16.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.088 . . . . 63.1 109.317 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.595 HG13 ' O ' ' A' ' 31' ' ' GLU . 2.9 t -99.91 144.82 11.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 44.44 109.25 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.414 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 12.0 t -152.68 132.22 13.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 71.14 108.33 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.7 ' HB3' HD23 ' A' ' 11' ' ' LEU . 58.7 m 55.6 56.92 5.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 74.22 108.289 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 45.38 24.61 1.05 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 65.4 111.028 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.595 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.82 -172.51 2.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 72.12 110.306 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.5 p-10 -116.06 104.4 11.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 63.13 109.321 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.624 ' HE3' HG21 ' A' ' 16' ' ' VAL . 2.5 mtp -38.28 155.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.572 1.17 . . . . 75.44 110.987 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.468 HG21 ' CG ' ' A' ' 10' ' ' GLU . 3.8 t -107.36 163.85 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 73.33 109.271 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -120.19 136.27 54.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 74.1 109.378 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.465 ' O ' ' CE ' ' A' ' 35' ' ' LYS . 35.8 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.3 110.3 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.04 -0.824 . . . . 53.15 111.04 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -88.86 152.78 21.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 0.709 . . . . 63.32 109.276 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.547 HG12 ' HG3' ' B' ' 36' ' ' GLN . 7.3 t -122.87 139.2 50.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.427 1.079 . . . . 61.2 109.34 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.608 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.9 m-85 -125.96 134.7 51.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 74.44 111.015 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.536 ' HG3' HG22 ' B' ' 15' ' ' VAL . 56.3 tttt -129.66 151.32 50.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 75.32 109.329 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.415 ' CB ' ' HG ' ' B' ' 12' ' ' CYS . 7.2 t -92.15 172.45 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 72.15 108.287 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -120.33 4.89 10.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 54.41 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.514 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.5 tp -127.91 -65.93 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.14 109.268 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.415 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 15.4 p -72.0 -12.0 61.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 61.33 108.279 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.92 47.71 53.23 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.11 . . . . 24.4 110.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.49 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -100.1 134.78 42.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 0.736 . . . . 71.52 110.292 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.536 HG22 ' HG3' ' B' ' 8' ' ' LYS . 38.3 t -113.6 134.16 57.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 52.23 109.321 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.521 HG21 ' CE ' ' B' ' 33' ' ' MET . 15.9 m -142.81 163.74 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.535 1.147 . . . . 62.14 109.351 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.03 167.81 10.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.137 . . . . 64.43 109.257 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.541 ' HA ' HG12 ' A' ' 16' ' ' VAL . 38.9 t -123.13 91.07 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 63.54 109.35 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.46 -39.85 67.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 64.41 109.288 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 21' ' ' GLU . 0.3 OUTLIER -135.84 116.1 13.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 75.11 110.283 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 20' ' ' GLU . 40.9 mt-10 -39.58 160.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 61.54 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.422 ' HA3' ' NE2' ' A' ' 14' ' ' GLN . . . -143.81 138.34 8.01 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.495 1.122 . . . . 73.12 110.985 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.11 51.13 4.23 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.983 -0.847 . . . . 74.54 110.983 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.54 -159.95 9.86 Favored Glycine 0 CA--C 1.53 1.016 0 N-CA-C 111.028 -0.829 . . . . 64.43 111.028 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 8.2 m -119.39 142.06 48.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 63.04 110.447 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.41 HD21 ' NE2' ' A' ' 14' ' ' GLN . 81.2 mt -91.42 89.75 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 35.24 109.325 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.499 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.3 t -79.42 153.06 4.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 72.15 109.326 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.447 ' SG ' ' SD ' ' B' ' 33' ' ' MET . 14.7 p -163.69 134.06 4.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 64.11 108.352 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.514 ' SG ' HD23 ' B' ' 11' ' ' LEU . 17.1 p 47.86 66.7 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 72.03 108.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.91 30.39 0.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.552 1.157 . . . . 34.31 111.007 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -136.28 -163.99 1.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 0.754 . . . . 64.01 110.253 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -131.04 105.91 8.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.579 1.175 . . . . 73.45 109.329 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.521 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -44.05 151.62 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 72.43 111.004 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -101.06 164.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 73.14 109.267 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.608 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.81 142.58 42.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 74.24 109.248 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.547 ' HG3' HG12 ' B' ' 6' ' ' VAL . 9.9 mm-40 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 74.34 110.325 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.476 ' HA ' HG12 ' A' ' 18' ' ' VAL . 38.1 tt0 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.321 -0.251 . . . . 74.4 110.321 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 92.11 -2.84 75.97 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 74.42 110.971 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -95.55 150.12 20.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 0.775 . . . . 75.31 109.296 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.4 t -112.93 141.31 28.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 73.33 109.336 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.618 ' CE1' ' HB3' ' A' ' 35' ' ' LYS . 8.1 m-85 -129.53 135.29 48.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 70.35 111.074 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.625 ' HG3' HG22 ' A' ' 15' ' ' VAL . 46.2 tttt -121.61 149.24 43.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 71.11 109.351 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.7 t -88.7 128.63 35.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.574 1.171 . . . . 60.14 108.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 69.1 mm-40 -87.55 34.64 0.71 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 74.35 110.297 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.662 HD12 ' HB2' ' A' ' 29' ' ' CYS . 36.9 mt -137.94 -78.78 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 73.51 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -69.43 -48.05 62.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 72.43 108.242 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.5 39.77 1.72 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.491 1.119 . . . . 65.24 111.002 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.456 HE22 HD21 ' B' ' 26' ' ' LEU . 1.1 tt0 -96.79 131.73 43.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 0.798 . . . . 32.31 110.31 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.625 HG22 ' HG3' ' A' ' 8' ' ' LYS . 17.3 t -111.9 133.84 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 72.12 109.366 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.63 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.5 m -141.73 162.71 20.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 75.35 109.375 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.545 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -112.71 163.1 14.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.603 1.189 . . . . 34.35 109.334 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.665 ' HA ' HG12 ' B' ' 16' ' ' VAL . 79.0 t -105.03 89.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 75.25 109.278 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -40.88 64.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 40.53 109.32 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 24.0 tp10 -139.96 107.22 5.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 74.32 110.291 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 -57.83 146.92 30.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 74.45 110.283 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -121.31 -160.03 10.9 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.513 1.133 . . . . 61.55 110.981 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.42 -39.3 4.79 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.035 -0.826 . . . . 71.45 111.035 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -87.4 -171.37 47.2 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.029 -0.828 . . . . 72.0 111.029 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -116.14 153.45 31.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 0.793 . . . . 44.32 110.432 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.545 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 4.0 mt -68.52 118.02 11.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 74.02 109.299 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.465 ' HB ' HG12 ' B' ' 27' ' ' VAL . 25.0 t -110.8 148.65 14.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 61.25 109.376 179.924 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.2 t -164.0 126.88 2.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 72.52 108.277 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.662 ' HB2' HD12 ' A' ' 11' ' ' LEU . 42.1 m 58.43 50.33 9.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 61.22 108.324 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.5 23.81 4.92 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.536 1.147 . . . . 62.2 110.945 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.45 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 33.1 tt0 -124.69 157.17 36.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 0.753 . . . . 73.1 110.304 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.45 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.5 m-20 -91.33 99.7 12.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 70.11 109.261 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.516 ' HE1' HD22 ' B' ' 26' ' ' LEU . 1.4 mtm -37.27 133.89 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 72.32 110.978 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.494 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.3 t -90.77 164.64 2.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 62.4 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.618 ' HB3' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.81 139.54 48.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 74.31 109.277 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.415 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 26.3 mm-40 . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 71.54 110.315 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 111.033 -0.827 . . . . 62.4 111.033 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 17.9 m-20 -92.33 147.48 22.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.459 0.74 . . . . 73.21 109.358 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.484 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -121.11 136.57 57.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 63.12 109.369 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -119.89 141.79 49.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 71.05 111.062 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.688 ' HG3' HG22 ' B' ' 15' ' ' VAL . 26.4 tttt -134.89 151.41 50.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 73.42 109.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.4 ' HB2' ' HG3' ' B' ' 33' ' ' MET . 21.4 t -95.84 168.08 10.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.434 1.084 . . . . 50.22 108.263 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.493 ' CG ' HG21 ' B' ' 34' ' ' VAL . 1.0 OUTLIER -110.48 -4.5 15.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 63.11 110.324 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 1.052 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.2 -77.87 0.58 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 70.51 109.296 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 27.4 p -62.2 -18.78 62.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 63.32 108.3 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.95 32.03 80.61 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 63.34 111.034 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.545 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.0 tt0 -83.98 135.03 34.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 71.42 110.322 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.688 HG22 ' HG3' ' B' ' 8' ' ' LYS . 20.2 t -121.46 134.66 64.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 62.23 109.322 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.943 HG22 ' CE ' ' B' ' 33' ' ' MET . 12.9 m -140.97 163.57 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 64.02 109.313 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.616 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -110.27 160.48 16.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.417 1.073 . . . . 73.31 109.269 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.63 ' HA ' HG12 ' A' ' 16' ' ' VAL . 73.4 t -105.7 87.63 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 61.44 109.273 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.13 -42.76 75.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 71.21 109.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.446 ' HB3' HG23 ' A' ' 15' ' ' VAL . 6.6 tp10 -133.64 115.41 14.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 71.4 110.272 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.7 mt-10 -49.55 157.19 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 70.41 110.289 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.93 167.0 29.95 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.496 1.122 . . . . 62.21 111.036 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.98 52.77 0.66 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.829 . . . . 33.34 111.029 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -138.93 -147.41 5.12 Favored Glycine 0 CA--C 1.531 1.049 0 N-CA-C 111.014 -0.834 . . . . 73.22 111.014 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.411 HG23 ' OD2' ' B' ' 32' ' ' ASP . 7.3 m -133.69 142.55 48.07 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.552 0.795 . . . . 65.03 110.388 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.516 HD22 ' HE1' ' A' ' 33' ' ' MET . 42.3 mt -100.11 88.28 3.69 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.477 1.11 . . . . 64.33 109.355 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.465 HG12 ' HB ' ' A' ' 27' ' ' VAL . 2.5 t -80.21 160.42 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 64.21 109.34 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.577 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 17.6 p -174.01 138.0 0.59 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 74.2 108.263 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 1.052 ' SG ' HD12 ' B' ' 11' ' ' LEU . 27.0 p 46.41 64.62 1.44 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 50.24 108.265 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.47 33.28 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.518 1.136 . . . . 73.12 111.026 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.455 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -141.08 -163.73 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.754 . . . . 60.43 110.345 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.411 ' OD2' HG23 ' B' ' 25' ' ' THR . 0.2 OUTLIER -130.25 107.18 9.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.42 1.075 . . . . 61.3 109.299 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.943 ' CE ' HG22 ' B' ' 16' ' ' VAL . 1.4 ttp -44.44 155.77 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 64.0 110.983 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.493 HG21 ' CG ' ' B' ' 10' ' ' GLU . 3.3 t -104.54 161.4 4.74 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.577 1.173 . . . . 64.2 109.289 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.57 147.31 34.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 72.44 109.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.484 ' HG3' HG12 ' B' ' 6' ' ' VAL . 7.6 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 73.55 110.325 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 54.9 tt0 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 110.33 -0.248 . . . . 74.02 110.33 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.431 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 109.6 22.87 6.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.531 1.145 . . . . 54.33 110.998 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.01 149.05 26.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.756 . . . . 73.32 109.275 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -115.39 136.59 51.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.02 109.274 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.593 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 22.7 m-85 -125.5 140.42 52.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 65.42 111.003 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.456 ' HB2' HG22 ' A' ' 15' ' ' VAL . 77.5 tttt -124.45 159.25 30.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 75.32 109.316 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.2 t -101.45 127.68 48.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 63.23 108.327 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 73.7 mm-40 -87.4 35.88 0.73 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 74.21 110.234 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.417 HD12 ' HB2' ' A' ' 29' ' ' CYS . 61.8 mt -138.83 -77.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 74.41 109.273 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -70.53 -47.32 60.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 74.51 108.275 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.02 39.85 1.92 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.397 1.061 . . . . 73.14 110.99 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.485 ' NE2' HD21 ' B' ' 26' ' ' LEU . 7.3 tt0 -98.43 138.85 35.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 0.724 . . . . 75.13 110.247 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.456 HG22 ' HB2' ' A' ' 8' ' ' LYS . 60.4 t -118.77 135.5 58.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 72.14 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.64 HG12 ' HA ' ' B' ' 18' ' ' VAL . 11.6 m -140.93 163.95 21.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 72.44 109.338 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -113.3 163.3 15.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 72.33 109.323 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.624 ' HA ' HG12 ' B' ' 16' ' ' VAL . 76.9 t -106.43 86.31 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 41.12 109.292 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.84 -42.45 85.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.427 1.079 . . . . 74.31 109.326 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.5 mt-10 -143.42 117.77 9.64 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.45 110.294 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.425 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 30.0 tt0 -66.53 146.31 54.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 64.32 110.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.425 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -136.51 170.34 23.39 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.469 1.106 . . . . 25.45 111.028 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.29 47.84 3.91 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.046 -0.822 . . . . 73.03 111.046 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.96 163.78 30.6 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.042 -0.823 . . . . 51.41 111.042 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -106.23 141.88 36.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 65.01 110.399 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.457 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.4 mt -79.28 110.32 14.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 74.32 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.03 144.5 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 62.03 109.308 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.8 t -156.65 127.74 6.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 63.5 108.237 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.417 ' HB2' HD12 ' A' ' 11' ' ' LEU . 61.5 m 58.92 46.69 13.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 65.31 108.264 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.1 26.77 20.86 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.57 1.169 . . . . 55.05 110.972 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.479 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 32.0 tt0 -129.33 161.28 30.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 0.772 . . . . 54.52 110.345 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.479 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.4 OUTLIER -92.23 100.45 13.05 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 63.13 109.338 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.508 ' HE1' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -37.41 132.63 0.79 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 75.3 111.005 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.64 159.53 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.563 1.165 . . . . 74.21 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -112.25 127.35 55.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 75.14 109.29 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.444 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 51.4 mm-40 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 71.34 110.34 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.939 -0.865 . . . . 74.22 110.939 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 42.7 m-20 -90.72 148.26 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 0.791 . . . . 44.5 109.29 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.616 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -118.71 140.23 43.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 73.54 109.246 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.594 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.0 m-85 -131.49 128.29 39.09 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.538 1.149 . . . . 72.21 110.979 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.707 ' HB2' HG22 ' B' ' 15' ' ' VAL . 12.1 tttt -126.95 161.43 28.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 41.33 109.301 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 26.4 t -102.39 167.81 9.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 54.44 108.322 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.494 ' CD ' HG21 ' B' ' 34' ' ' VAL . 1.3 mt-10 -107.58 -15.73 14.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 75.42 110.297 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 6.7 mt -99.48 -76.7 0.54 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.48 1.113 . . . . 74.42 109.376 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 p -61.58 -29.21 69.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 1.09 . . . . 74.52 108.32 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.15 23.23 78.03 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 42.43 111.07 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.498 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.7 tt0 -75.45 136.15 40.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 0.779 . . . . 74.54 110.265 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.707 HG22 ' HB2' ' B' ' 8' ' ' LYS . 43.1 t -118.35 134.46 61.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 64.2 109.294 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.624 HG12 ' HA ' ' A' ' 18' ' ' VAL . 11.4 m -141.18 163.39 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 72.15 109.288 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.55 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.22 160.16 17.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 72.2 109.297 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.64 ' HA ' HG12 ' A' ' 16' ' ' VAL . 15.5 t -104.97 86.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 74.42 109.335 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.2 -41.6 89.96 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 74.35 109.279 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.18 104.48 4.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 71.14 110.322 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.6 pt-20 -56.12 153.3 9.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 72.24 110.275 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.36 -163.75 9.81 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 60.45 110.973 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.28 54.83 0.62 Allowed Glycine 0 CA--C 1.529 0.924 0 N-CA-C 110.953 -0.859 . . . . 64.42 110.953 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -142.1 -159.97 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.061 -0.815 . . . . 61.31 111.061 179.907 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.566 HG21 ' OD2' ' B' ' 32' ' ' ASP . 2.2 m -131.49 150.37 52.18 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 0.783 . . . . 62.31 110.432 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.485 HD21 ' NE2' ' A' ' 14' ' ' GLN . 16.7 mt -103.17 85.7 2.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 71.23 109.331 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 24.6 t -80.62 153.76 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 74.42 109.286 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.469 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 17.9 p -172.32 129.89 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 64.1 108.325 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.469 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.8 p 47.9 66.71 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 73.33 108.368 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.418 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 32.05 0.04 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.518 1.136 . . . . 71.53 111.012 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' B' ' 29' ' ' CYS . 12.0 tt0 -145.27 136.19 24.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 0.783 . . . . 65.32 110.308 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.566 ' OD2' HG21 ' B' ' 25' ' ' THR . 1.4 m-20 -79.31 99.12 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 75.13 109.252 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.502 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.6 ttm -31.47 130.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 62.3 111.048 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.494 HG21 ' CD ' ' B' ' 10' ' ' GLU . 3.6 t -82.45 161.32 3.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.401 1.063 . . . . 61.53 109.241 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.594 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.97 148.76 29.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 73.33 109.292 179.943 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.616 ' HG3' HG12 ' B' ' 6' ' ' VAL . 8.4 mm-40 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 73.12 110.346 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.238 -0.282 . . . . 73.13 110.238 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.543 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 88.42 13.24 63.75 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.476 1.11 . . . . 41.21 111.005 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -104.66 149.19 25.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 73.03 109.235 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.473 HG13 ' O ' ' A' ' 16' ' ' VAL . 40.6 t -109.59 144.21 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 63.42 109.278 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.595 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.2 m-85 -124.98 144.91 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 73.12 111.036 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.482 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 11.2 ttpt -126.62 134.83 50.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 63.41 109.351 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.486 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 49.8 t -57.08 -31.5 65.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 73.32 108.27 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.522 ' HG3' HG21 ' A' ' 34' ' ' VAL . 5.7 mm-40 70.09 2.83 4.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 71.14 110.274 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.479 HD23 ' HB2' ' A' ' 29' ' ' CYS . 12.2 tp -123.19 -83.86 0.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 54.22 109.338 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.471 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 29.1 p -57.64 -32.11 66.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 75.41 108.333 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.76 36.23 4.6 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.532 1.145 . . . . 64.12 110.989 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.512 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.6 tt0 -95.3 133.86 38.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 0.739 . . . . 75.44 110.321 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.482 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 65.9 t -118.84 134.07 63.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 74.14 109.316 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.599 HG22 ' HE1' ' A' ' 33' ' ' MET . 15.5 m -139.73 164.43 23.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 51.33 109.283 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.543 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.0 OUTLIER -115.1 162.25 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 74.24 109.293 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.496 ' HA ' HG12 ' B' ' 16' ' ' VAL . 71.1 t -103.16 88.35 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 63.51 109.314 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.04 -43.69 74.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 62.45 109.334 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -147.69 136.42 21.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 74.12 110.251 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 46.4 mt-10 -77.77 156.97 30.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 72.21 110.368 179.906 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -150.97 -175.08 22.53 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.581 1.176 . . . . 55.34 111.004 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.88 45.92 1.94 Allowed Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.985 -0.846 . . . . 63.42 110.985 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -149.56 167.75 29.76 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.984 -0.846 . . . . 43.51 110.984 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.627 HG21 ' OD2' ' A' ' 32' ' ' ASP . 3.4 m -113.84 144.0 43.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 42.34 110.461 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.753 HD21 ' OE1' ' B' ' 14' ' ' GLN . 56.3 mt -73.78 113.85 11.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 74.42 109.302 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.9 t -112.37 140.6 31.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.422 1.076 . . . . 73.14 109.316 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.425 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 13.4 t -152.58 126.78 9.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 53.15 108.279 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.479 ' HB2' HD23 ' A' ' 11' ' ' LEU . 36.3 m 58.44 55.13 5.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 72.42 108.331 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.51 22.14 1.57 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.483 1.114 . . . . 32.32 111.033 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 30.8 tt0 -122.15 164.25 18.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 62.03 110.366 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.627 ' OD2' HG21 ' A' ' 25' ' ' THR . 0.1 OUTLIER -98.21 99.0 10.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 73.23 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.599 ' HE1' HG22 ' A' ' 16' ' ' VAL . 16.9 mtp -33.47 143.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 70.11 111.05 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.522 HG21 ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -96.16 161.08 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.443 1.089 . . . . 75.43 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.79 135.18 50.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.15 . . . . 75.32 109.323 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 61.54 110.341 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 110.967 -0.853 . . . . 73.24 110.967 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -89.68 158.13 17.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 0.754 . . . . 72.13 109.289 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.557 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -125.15 137.72 56.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 72.53 109.256 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.5 m-85 -129.57 126.19 37.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 74.44 111.028 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.802 ' HB2' HG22 ' B' ' 15' ' ' VAL . 31.2 tttt -124.04 163.68 20.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 71.32 109.333 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.485 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 29.0 t -105.93 167.5 9.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 64.23 108.26 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -108.82 -16.13 14.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 72.34 110.251 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.406 ' HB2' ' SG ' ' B' ' 29' ' ' CYS . 8.6 mt -97.63 -76.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 61.41 109.296 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -62.75 -27.89 69.59 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 53.23 108.306 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 72.02 27.2 70.82 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.475 1.109 . . . . 25.42 110.991 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.753 ' OE1' HD21 ' A' ' 26' ' ' LEU . 1.7 tt0 -82.13 135.68 35.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 0.727 . . . . 75.52 110.323 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.802 HG22 ' HB2' ' B' ' 8' ' ' LYS . 28.0 t -118.13 138.14 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 65.03 109.358 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.559 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 17.0 m -144.83 162.76 13.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 73.14 109.281 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.554 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.6 ttmt -108.64 159.31 16.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 63.41 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.539 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.9 t -108.03 85.29 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 62.21 109.303 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.03 -40.72 78.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 54.2 109.314 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -140.5 113.32 8.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 71.34 110.23 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -46.49 153.09 0.39 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 74.21 110.287 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.474 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -114.71 -148.26 9.56 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.542 1.151 . . . . 70.33 111.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -126.88 -52.46 0.15 Allowed Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.928 -0.869 . . . . 71.33 110.928 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.49 -136.73 1.12 Allowed Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.036 -0.826 . . . . 34.24 111.036 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.5 m -132.43 153.51 50.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 0.779 . . . . 41.13 110.396 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.512 HD21 ' NE2' ' A' ' 14' ' ' GLN . 13.1 mt -87.28 92.67 9.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 64.15 109.297 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.425 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 10.1 t -80.27 159.43 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 61.24 109.265 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.49 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.9 p -177.21 128.59 0.16 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 74.24 108.3 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.49 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.5 p 49.44 65.33 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 51.31 108.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.76 29.51 0.05 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.508 1.13 . . . . 72.51 110.953 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' B' ' 29' ' ' CYS . 16.6 tt0 -142.5 140.23 31.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 0.75 . . . . 70.0 110.376 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.469 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.2 p30 -81.46 100.12 9.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 60.22 109.298 -179.913 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.559 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.2 OUTLIER -31.72 129.47 0.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 45.44 110.975 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.9 t -82.43 162.15 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 74.13 109.306 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.34 150.87 28.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 74.4 109.216 -179.933 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.557 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.4 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 64.41 110.382 179.889 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.3 -0.259 . . . . 70.32 110.3 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.34 14.1 36.65 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.419 1.075 . . . . 74.33 110.996 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -104.01 148.99 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 0.775 . . . . 75.42 109.322 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.67 136.8 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 62.35 109.293 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 8.7 m-85 -125.1 135.45 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 73.33 111.034 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.676 ' HG3' HG22 ' A' ' 15' ' ' VAL . 36.4 tttt -107.98 163.22 13.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 71.44 109.341 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 40.8 t -83.04 -24.7 32.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 75.12 108.286 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.477 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 5.4 mm-40 64.81 8.64 4.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 71.14 110.261 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.8 HD11 ' OE1' ' A' ' 31' ' ' GLU . 60.2 mt -129.84 -87.02 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 70.05 109.229 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -59.08 -29.33 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 73.12 108.304 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.92 35.17 5.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.125 . . . . 75.41 110.941 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.574 HE22 HD23 ' B' ' 26' ' ' LEU . 1.3 tt0 -90.8 131.75 36.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 0.766 . . . . 64.53 110.241 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.676 HG22 ' HG3' ' A' ' 8' ' ' LYS . 39.4 t -118.28 132.28 68.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 70.21 109.296 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.681 HG12 ' HA ' ' B' ' 18' ' ' VAL . 13.6 m -140.08 164.07 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 62.12 109.375 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.651 ' HZ1' ' HB2' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -116.47 152.69 33.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 63.41 109.325 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.739 ' HA ' HG12 ' B' ' 16' ' ' VAL . 10.0 t -101.18 85.32 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 60.52 109.31 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.651 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 3.1 tm? -64.82 -43.04 94.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 74.34 109.33 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.625 ' OE1' HD12 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -143.61 108.08 4.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.138 . . . . 61.12 110.287 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -52.92 154.3 2.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 74.11 110.287 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.26 -142.67 6.31 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.562 1.164 . . . . 70.14 110.996 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.57 -42.36 0.96 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.992 -0.843 . . . . 74.32 110.992 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -83.76 -170.53 46.62 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 111.018 -0.833 . . . . 62.43 111.018 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.02 145.24 43.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 72.51 110.396 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 10.9 mt -70.35 125.13 25.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 75.34 109.318 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.409 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 10.1 t -119.2 149.25 21.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 72.15 109.28 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.1 t -157.06 130.04 7.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 72.43 108.297 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.2 m 58.33 43.09 20.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 51.41 108.263 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 55.82 29.16 54.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.538 1.149 . . . . 71.12 111.042 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.8 ' OE1' HD11 ' A' ' 11' ' ' LEU . 16.0 tt0 -130.43 153.25 48.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 0.791 . . . . 71.12 110.321 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -82.95 101.36 11.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 71.13 109.3 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.479 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 19.8 mtp -40.93 130.01 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 73.43 111.022 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.477 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 10.6 t -88.01 164.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 72.24 109.314 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 139.72 47.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 64.44 109.236 -179.925 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.417 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 22.2 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 70.44 110.277 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 N-CA-C 111.039 -0.825 . . . . 74.31 111.039 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.426 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.6 OUTLIER -103.79 155.6 18.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 74.2 109.313 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 38.0 t -117.78 143.13 29.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 71.01 109.311 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.735 ' CD2' HD12 ' B' ' 26' ' ' LEU . 4.8 m-85 -125.78 132.55 52.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.09 . . . . 71.32 110.976 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.539 ' HG3' HG22 ' B' ' 15' ' ' VAL . 10.9 tttt -127.4 147.63 50.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 71.41 109.36 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.443 ' CB ' ' HG ' ' B' ' 12' ' ' CYS . 8.6 t -90.72 171.0 9.66 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.437 1.086 . . . . 74.42 108.305 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -120.32 8.75 10.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.147 . . . . 75.42 110.348 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.591 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.1 tp -130.97 -66.27 0.75 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 73.31 109.301 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.443 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 17.5 p -70.71 -15.24 62.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.34 108.291 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 56.09 47.97 77.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.536 1.148 . . . . 40.04 111.009 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.476 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.2 tt0 -102.6 133.77 47.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 0.781 . . . . 74.01 110.335 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.539 HG22 ' HG3' ' B' ' 8' ' ' LYS . 58.8 t -118.0 127.65 75.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 63.31 109.302 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.779 HG22 ' SD ' ' B' ' 33' ' ' MET . 22.7 m -139.29 163.41 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 41.45 109.335 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.519 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -113.55 161.75 17.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 74.43 109.245 -179.907 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.681 ' HA ' HG12 ' A' ' 16' ' ' VAL . 78.8 t -112.18 87.05 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.102 . . . . 55.13 109.267 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.426 ' N ' ' HD2' ' B' ' 17' ' ' LYS . 0.4 OUTLIER -68.11 -40.01 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.601 1.188 . . . . 71.43 109.272 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 16.1 tp10 -136.1 114.7 11.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 72.0 110.323 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 -40.11 154.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 75.4 110.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.47 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.8 170.66 19.27 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.485 1.115 . . . . 54.32 110.958 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.95 -55.91 2.43 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.04 -0.824 . . . . 71.33 111.04 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.53 -153.28 4.9 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.016 -0.834 . . . . 54.33 111.016 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -115.96 156.29 26.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.524 0.779 . . . . 70.05 110.41 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.735 HD12 ' CD2' ' B' ' 7' ' ' TYR . 6.8 mt -79.66 89.02 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.068 . . . . 74.01 109.313 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.607 HG13 ' O ' ' B' ' 31' ' ' GLU . 8.9 t -79.02 148.99 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 75.23 109.291 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.451 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.8 p -161.44 135.86 7.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.146 . . . . 53.14 108.309 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.591 ' SG ' HD23 ' B' ' 11' ' ' LEU . 20.5 p 47.31 69.26 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 74.21 108.258 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 35.57 33.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 22.41 110.979 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.607 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.1 OUTLIER -138.22 -164.85 1.7 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.777 . . . . 75.41 110.308 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -132.36 100.4 4.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 70.11 109.283 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.779 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.7 ttm -39.23 158.22 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 62.11 111.049 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -103.8 162.78 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 64.23 109.269 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.577 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.17 143.24 38.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.604 1.19 . . . . 71.33 109.298 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.7 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 65.22 110.364 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.419 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 43.2 tt0 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.345 -0.243 . . . . 73.2 110.345 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.41 -1.33 69.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 71.21 111.024 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -96.36 154.4 17.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 0.743 . . . . 55.55 109.291 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 24.5 t -115.78 142.48 28.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 53.21 109.376 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.593 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.6 m-85 -123.53 140.77 52.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 70.53 111.036 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.703 ' HG3' HG22 ' A' ' 15' ' ' VAL . 6.5 tttt -120.45 127.92 52.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 75.42 109.321 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.501 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 48.6 t -52.36 -38.85 59.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.618 1.199 . . . . 54.42 108.372 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.52 ' HG3' HG21 ' A' ' 34' ' ' VAL . 16.6 mm-40 71.68 3.57 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 74.43 110.327 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.786 HD22 ' OE1' ' A' ' 31' ' ' GLU . 10.6 tp -118.6 -78.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 73.32 109.255 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.466 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 28.1 p -67.02 -31.41 71.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 71.53 108.307 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.53 34.97 4.25 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 73.22 111.031 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.477 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.9 tt0 -97.23 138.35 34.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 0.806 . . . . 75.43 110.274 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.703 HG22 ' HG3' ' A' ' 8' ' ' LYS . 89.7 t -123.84 133.83 68.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 71.4 109.324 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.523 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.3 m -140.64 163.51 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 73.43 109.281 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 1.117 ' HZ1' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -115.46 155.22 27.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.177 . . . . 72.12 109.336 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.592 ' HA ' HG12 ' B' ' 16' ' ' VAL . 83.0 t -102.04 88.37 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 71.12 109.321 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.117 HD12 ' HZ1' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -71.79 -42.76 66.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 75.32 109.241 -179.924 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.442 ' HB3' HG23 ' B' ' 15' ' ' VAL . 3.7 tp10 -137.73 121.34 17.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 74.04 110.306 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 17.1 tt0 -48.92 148.21 2.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 74.4 110.358 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.466 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -114.43 -163.97 14.75 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.534 1.146 . . . . 42.44 111.033 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.98 -55.77 0.64 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.988 -0.845 . . . . 73.05 110.988 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.5 -164.8 35.51 Favored Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.972 -0.851 . . . . 54.44 110.972 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.531 HG21 ' OD2' ' A' ' 32' ' ' ASP . 1.7 m -99.61 148.46 24.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 72.44 110.433 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.468 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 27.7 mt -74.66 107.34 6.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 74.45 109.297 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' A' ' 31' ' ' GLU . 55.3 t -103.77 144.08 14.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 71.04 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.488 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 35.1 t -146.7 136.92 23.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 75.54 108.369 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.724 ' SG ' HD23 ' A' ' 11' ' ' LEU . 23.7 p 35.36 69.45 0.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.43 108.293 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.24 52.17 2.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 65.45 111.089 -179.894 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.786 ' OE1' HD22 ' A' ' 11' ' ' LEU . 29.7 tt0 -153.35 165.0 37.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.444 0.731 . . . . 53.04 110.313 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.531 ' OD2' HG21 ' A' ' 25' ' ' THR . 0.4 OUTLIER -103.07 98.08 8.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.099 . . . . 74.52 109.336 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 6.6 mtm -38.46 158.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.17 . . . . 34.23 110.992 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.52 HG21 ' HG3' ' A' ' 10' ' ' GLU . 9.2 t -112.08 164.67 7.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 73.13 109.272 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.86 139.03 48.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 74.01 109.347 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 17.9 mm-40 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.469 1.105 . . . . 71.13 110.273 -179.94 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.002 -0.839 . . . . 50.11 111.002 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -90.75 155.19 18.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 0.777 . . . . 74.44 109.21 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.474 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.0 t -121.3 141.48 41.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 73.02 109.303 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.8 m-85 -127.61 136.39 51.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 75.2 110.96 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.762 ' HG3' HG22 ' B' ' 15' ' ' VAL . 6.5 tttt -132.55 145.59 51.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 65.02 109.225 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.42 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 12.2 t -87.22 169.38 12.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 73.14 108.321 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -118.0 9.63 12.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 73.31 110.29 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.741 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.9 tp -130.69 -68.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.389 1.056 . . . . 43.02 109.256 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.425 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.0 p -69.26 -17.55 63.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 74.2 108.221 -179.88 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 58.96 45.13 95.6 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.444 1.09 . . . . 71.12 111.017 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.483 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.2 tt0 -99.19 136.73 38.72 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.513 0.772 . . . . 74.44 110.336 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.762 HG22 ' HG3' ' B' ' 8' ' ' LYS . 15.5 t -117.32 132.19 67.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 61.21 109.325 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.592 HG12 ' HA ' ' A' ' 18' ' ' VAL . 19.3 m -143.1 163.03 16.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 72.23 109.307 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.474 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -110.81 162.7 14.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 74.4 109.265 -179.922 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.523 ' HA ' HG12 ' A' ' 16' ' ' VAL . 53.2 t -112.98 86.7 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 73.51 109.292 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -38.57 75.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.606 1.191 . . . . 53.51 109.284 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.0 mt-10 -143.15 117.63 9.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 74.13 110.304 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.418 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 40.7 tt0 -47.42 157.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 74.45 110.288 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.477 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -124.0 172.57 16.55 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.452 1.095 . . . . 72.51 111.017 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.89 23.96 28.0 Favored Glycine 0 CA--C 1.529 0.932 0 N-CA-C 111.0 -0.84 . . . . 62.01 111.0 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.91 -150.85 5.34 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.957 -0.857 . . . . 64.43 110.957 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.412 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 31.6 m -119.07 149.15 42.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.428 0.723 . . . . 71.25 110.423 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.44 HD21 ' NE2' ' A' ' 14' ' ' GLN . 54.2 mt -87.07 87.8 7.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 72.15 109.305 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.507 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.9 t -83.72 153.72 3.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 72.44 109.255 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.447 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 20.1 p -165.85 137.1 3.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 50.54 108.309 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.741 ' SG ' HD23 ' B' ' 11' ' ' LEU . 20.1 p 47.16 67.3 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 74.41 108.327 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.01 34.34 0.07 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.471 1.107 . . . . 52.14 111.047 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.507 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.2 -166.39 2.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 0.783 . . . . 74.23 110.256 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.412 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 13.9 t0 -130.14 106.81 8.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 74.42 109.319 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.505 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -48.69 159.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 74.32 111.041 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.5 t -108.94 162.96 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.448 1.093 . . . . 65.34 109.32 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.87 141.06 41.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 72.23 109.296 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.474 ' HG3' HG12 ' B' ' 6' ' ' VAL . 18.3 mm-40 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 65.41 110.243 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.292 -0.262 . . . . 63.44 110.292 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.59 16.37 46.17 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.547 1.154 . . . . 62.53 110.998 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -98.7 146.02 26.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 0.774 . . . . 60.4 109.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.439 HG22 ' HG3' ' A' ' 17' ' ' LYS . 13.3 t -110.92 143.45 20.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 74.21 109.255 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 10.9 m-85 -126.64 139.88 52.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 72.34 110.983 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.493 ' HB2' HG22 ' A' ' 15' ' ' VAL . 67.5 tttt -127.2 148.07 50.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 74.03 109.339 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -86.23 160.88 19.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 70.35 108.271 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.963 ' O ' HD23 ' A' ' 11' ' ' LEU . 9.9 mm-40 -115.64 24.79 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 74.24 110.275 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.963 HD23 ' O ' ' A' ' 10' ' ' GLU . 15.8 mt -132.96 -77.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 73.15 109.319 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.6 p -69.61 -45.28 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 43.33 108.277 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.02 32.33 4.1 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.539 1.149 . . . . 71.34 111.01 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.569 ' OE1' HG13 ' A' ' 16' ' ' VAL . 1.2 tt0 -84.84 138.7 32.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 0.769 . . . . 70.53 110.316 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.663 HG21 ' OE2' ' B' ' 20' ' ' GLU . 89.0 t -122.39 137.04 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 64.21 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.569 HG13 ' OE1' ' A' ' 14' ' ' GLN . 14.3 m -143.43 162.46 16.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 62.21 109.305 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.6 OUTLIER -108.64 163.55 13.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 74.13 109.313 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.572 ' HA ' HG12 ' B' ' 16' ' ' VAL . 42.4 t -112.81 87.37 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 44.12 109.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -71.03 -41.25 71.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 62.34 109.361 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -144.84 112.87 6.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 73.23 110.256 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -46.65 154.91 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 74.32 110.212 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.442 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -114.44 -154.06 10.87 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.447 1.092 . . . . 35.35 111.059 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.2 -53.12 0.8 Allowed Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.965 -0.854 . . . . 62.55 110.965 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.52 -170.32 42.1 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.036 -0.825 . . . . 72.24 111.036 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.8 t -93.77 153.94 18.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.52 0.777 . . . . 52.1 110.385 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.621 HD21 ' NE2' ' B' ' 14' ' ' GLN . 48.6 mt -81.96 111.39 18.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 70.42 109.309 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.921 HG13 ' O ' ' A' ' 31' ' ' GLU . 24.8 t -99.24 139.39 21.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 71.44 109.21 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.416 ' O ' ' C ' ' A' ' 29' ' ' CYS . 49.8 t -137.84 133.03 33.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.432 1.083 . . . . 75.44 108.324 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.673 ' SG ' HD12 ' A' ' 11' ' ' LEU . 9.5 p 40.69 74.33 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 63.05 108.321 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 36.75 41.25 0.56 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.547 1.154 . . . . 64.43 110.995 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.953 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -145.41 -167.19 2.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 0.738 . . . . 71.2 110.283 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 10.3 m-20 -128.02 111.37 13.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.585 1.178 . . . . 73.11 109.265 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.544 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 4.5 mtm -44.93 164.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 74.12 111.018 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 4.7 t -115.03 160.0 14.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 63.31 109.345 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.32 132.63 53.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.13 109.315 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.428 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 30.6 mm-40 . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 54.13 110.285 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.526 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 111.029 -0.829 . . . . 74.41 111.029 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -87.9 152.11 22.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 0.79 . . . . 74.55 109.317 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.446 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -120.07 136.75 56.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 72.23 109.308 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.556 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 6.1 m-85 -129.69 128.74 43.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.147 . . . . 73.43 111.009 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.605 ' CG ' HG22 ' B' ' 15' ' ' VAL . 5.5 ttpp -126.62 161.24 28.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 64.02 109.239 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.447 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 7.4 t -95.85 172.64 7.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 72.33 108.336 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 10.0 mm-40 -118.61 10.26 12.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 73.25 110.357 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 4.6 tp -136.85 -68.0 0.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 73.21 109.304 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 15.6 p -66.71 -12.1 57.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 44.41 108.323 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 52.71 45.09 60.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 72.3 111.033 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.621 ' NE2' HD21 ' A' ' 26' ' ' LEU . 2.0 tt0 -95.38 137.09 34.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 0.778 . . . . 75.05 110.303 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.605 HG22 ' CG ' ' B' ' 8' ' ' LYS . 91.0 t -118.21 132.77 67.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 75.45 109.335 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.572 HG12 ' HA ' ' A' ' 18' ' ' VAL . 9.8 m -140.66 163.4 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 75.04 109.313 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.526 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 1.6 tttt -110.06 167.93 9.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 62.44 109.314 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.464 ' HA ' HG12 ' A' ' 16' ' ' VAL . 48.6 t -115.16 89.08 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.457 1.098 . . . . 70.24 109.271 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.489 ' CB ' HG12 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -72.03 -41.31 67.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 71.14 109.402 179.908 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.663 ' OE2' HG21 ' A' ' 15' ' ' VAL . 5.4 mt-10 -140.81 128.88 22.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 74.32 110.26 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -44.07 162.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.397 1.06 . . . . 71.13 110.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.459 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -143.9 130.58 4.08 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.504 1.128 . . . . 71.33 110.925 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.81 40.47 3.03 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.016 -0.833 . . . . 64.24 111.016 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.78 -153.23 5.81 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.939 -0.864 . . . . 44.23 110.939 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 7.3 m -123.43 142.71 50.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 0.762 . . . . 65.01 110.361 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.403 HD21 ' OE1' ' A' ' 14' ' ' GLN . 24.7 mt -94.8 88.81 5.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 63.22 109.329 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -87.72 153.44 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 72.35 109.301 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.444 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.8 p -170.34 131.67 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 64.22 108.272 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.17 65.37 1.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 72.5 108.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.422 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 35.19 0.1 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.466 1.104 . . . . 53.22 111.034 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -147.76 133.03 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.796 . . . . 63.21 110.352 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -77.2 100.53 5.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 75.25 109.281 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.47 ' SD ' HG22 ' B' ' 16' ' ' VAL . 5.8 ttm -42.38 133.76 3.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 1.167 . . . . 71.5 111.033 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 6.0 t -89.46 161.08 2.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 75.04 109.29 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -103.48 146.44 28.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.23 109.292 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.455 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 12.3 mm-40 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 63.42 110.301 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.7 tt0 . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.337 -0.246 . . . . 72.32 110.337 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.42 10.31 44.89 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.508 1.13 . . . . 62.53 111.004 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -86.12 128.61 34.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 0.782 . . . . 72.55 109.269 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.6 HG12 ' HG3' ' A' ' 36' ' ' GLN . 12.3 t -105.84 132.97 51.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 61.0 109.218 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.9 m-85 -123.43 156.81 34.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 73.14 111.027 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.685 ' HG3' HG22 ' A' ' 15' ' ' VAL . 84.5 tttt -144.97 146.16 31.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 74.14 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.428 ' HB3' ' H ' ' A' ' 14' ' ' GLN . 5.4 t -80.86 155.85 26.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 73.44 108.296 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.8 mm-40 -106.24 23.85 13.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 75.44 110.359 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.749 HD23 ' CB ' ' A' ' 29' ' ' CYS . 3.2 tp -144.94 -69.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 63.21 109.32 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.436 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.1 p -75.68 -10.79 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.24 108.311 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.06 44.96 92.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.439 1.087 . . . . 75.44 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.877 ' OE1' HD21 ' B' ' 26' ' ' LEU . 1.8 tt0 -93.18 119.17 32.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 71.42 110.253 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.685 HG22 ' HG3' ' A' ' 8' ' ' LYS . 21.0 t -102.61 137.11 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 61.53 109.329 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.706 HG12 ' O ' ' B' ' 17' ' ' LYS . 2.3 m -142.73 165.18 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.466 1.104 . . . . 61.32 109.335 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.596 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.53 155.7 28.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 72.2 109.265 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.539 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 69.4 t -107.2 86.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 60.42 109.334 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.633 HD13 ' O ' ' A' ' 19' ' ' LEU . 2.8 tm? -71.41 -42.91 67.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 70.1 109.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 21' ' ' GLU . 2.4 tp10 -132.94 113.15 12.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.536 1.147 . . . . 70.42 110.269 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 20' ' ' GLU . 24.3 mt-10 -39.6 161.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 64.44 110.341 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.428 ' HA3' ' NE2' ' B' ' 14' ' ' GLN . . . -131.5 171.37 21.2 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.592 1.182 . . . . 62.44 111.018 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.25 30.27 10.71 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.064 -0.814 . . . . 74.22 111.064 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.78 162.62 36.36 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.017 -0.833 . . . . 72.34 111.017 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.1 t -81.21 140.31 35.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 65.31 110.411 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.542 HD21 ' NE2' ' B' ' 14' ' ' GLN . 22.3 mt -76.36 108.63 9.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 73.13 109.303 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.506 HG13 ' O ' ' A' ' 31' ' ' GLU . 2.1 t -95.35 150.07 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 72.41 109.269 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.4 t -158.49 133.29 8.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 44.11 108.312 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.749 ' CB ' HD23 ' A' ' 11' ' ' LEU . 59.6 m 55.62 55.94 6.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 64.03 108.339 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.28 22.01 1.34 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.479 1.112 . . . . 52.03 111.011 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.506 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.48 -165.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 0.728 . . . . 71.14 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -123.64 108.15 12.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 74.33 109.239 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.561 ' HE1' HG21 ' A' ' 16' ' ' VAL . 5.0 mtm -41.35 155.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.542 1.151 . . . . 75.31 111.045 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.9 t -105.63 163.83 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 61.41 109.259 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.01 134.99 54.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 73.3 109.264 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.6 ' HG3' HG12 ' A' ' 6' ' ' VAL . 25.7 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 71.31 110.301 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.413 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.003 -0.839 . . . . 73.12 111.003 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -84.77 155.76 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 0.793 . . . . 71.42 109.289 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 t -125.15 138.07 55.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 75.22 109.255 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.538 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -128.91 128.03 42.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 74.24 111.034 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.583 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 1.5 ttpm? -122.55 158.18 30.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 73.24 109.261 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.438 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.3 t -92.87 170.35 9.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.116 . . . . 75.15 108.306 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -117.54 10.74 13.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.561 1.163 . . . . 75.14 110.305 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.797 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.5 tp -134.79 -68.21 0.54 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 70.23 109.347 179.911 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.44 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -70.38 -12.53 61.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 64.01 108.309 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.91 46.07 69.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.476 1.11 . . . . 52.43 110.977 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.583 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -91.68 144.8 25.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 0.784 . . . . 74.13 110.281 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.519 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 28.9 t -117.88 131.85 69.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 71.21 109.248 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.596 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 28.7 m -141.82 162.17 20.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 75.13 109.276 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.706 ' O ' HG12 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -115.53 166.66 11.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 73.32 109.325 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.56 ' HA ' HG12 ' A' ' 16' ' ' VAL . 40.1 t -114.47 88.14 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 75.44 109.238 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.21 -40.72 82.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 74.33 109.279 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.445 ' HB2' HG23 ' A' ' 15' ' ' VAL . 0.3 OUTLIER -139.27 113.59 8.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.433 1.083 . . . . 74.25 110.311 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 52.1 tt0 -49.92 159.05 0.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 72.35 110.319 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.427 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -140.75 -165.31 10.26 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.455 1.097 . . . . 65.42 111.032 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -138.38 50.67 0.8 Allowed Glycine 0 CA--C 1.531 1.037 0 N-CA-C 110.951 -0.86 . . . . 71.42 110.951 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.49 -152.97 5.96 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.006 -0.838 . . . . 53.45 111.006 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.564 HG23 ' OD1' ' B' ' 32' ' ' ASP . 2.9 m -125.28 139.25 53.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 0.773 . . . . 72.32 110.324 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.877 HD21 ' OE1' ' A' ' 14' ' ' GLN . 36.4 mt -93.86 91.52 6.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 63.2 109.287 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 8.7 t -84.06 156.68 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 52.21 109.28 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.43 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 3.4 p -174.02 128.05 0.38 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 44.43 108.343 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.797 ' SG ' HD23 ' B' ' 11' ' ' LEU . 12.5 p 49.39 64.43 1.75 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.103 . . . . 52.22 108.305 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.96 29.54 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 54.42 110.985 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.454 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.7 126.45 19.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 0.72 . . . . 71.3 110.316 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.564 ' OD1' HG23 ' B' ' 25' ' ' THR . 47.2 t0 -74.49 100.62 3.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 71.44 109.279 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.496 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.59 123.72 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 70.22 111.009 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 9.9 t -81.2 162.83 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 63.33 109.326 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.538 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.36 141.19 37.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.158 . . . . 72.24 109.321 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.435 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 70.41 110.309 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 50.9 tt0 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.331 -0.248 . . . . 51.35 110.331 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.489 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 102.26 17.07 21.22 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 43.01 111.019 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -110.48 148.3 32.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 0.747 . . . . 74.43 109.299 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.62 HG22 ' HG3' ' A' ' 17' ' ' LYS . 50.7 t -108.99 144.47 17.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 63.11 109.258 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.55 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.1 m-85 -128.01 143.5 51.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 72.52 110.958 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.566 ' HD2' HG22 ' A' ' 15' ' ' VAL . 10.4 tttt -123.95 130.9 53.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 70.11 109.33 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.422 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 42.9 t -51.36 -33.06 28.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 51.14 108.294 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.499 ' HG3' HG21 ' A' ' 34' ' ' VAL . 3.4 mm-40 67.89 5.75 4.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 73.24 110.23 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.651 HD23 ' HB2' ' A' ' 29' ' ' CYS . 8.2 tp -124.25 -76.33 0.59 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.12 . . . . 61.35 109.281 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.457 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 31.8 p -67.96 -28.2 67.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 63.34 108.267 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.407 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 96.39 36.31 5.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.5 1.125 . . . . 51.31 111.038 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.645 ' NE2' HD21 ' B' ' 26' ' ' LEU . 8.1 tt0 -94.48 134.04 37.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.393 0.702 . . . . 61.41 110.262 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.566 HG22 ' HD2' ' A' ' 8' ' ' LYS . 44.2 t -118.24 131.43 71.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 74.44 109.246 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.818 HG21 ' CE ' ' A' ' 33' ' ' MET . 14.8 m -141.0 164.7 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 75.43 109.301 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.62 ' HG3' HG22 ' A' ' 6' ' ' VAL . 0.7 OUTLIER -117.62 161.35 19.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 74.24 109.287 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.681 ' HA ' HG12 ' B' ' 16' ' ' VAL . 75.5 t -109.78 86.44 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 63.03 109.273 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.5 -42.35 78.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 73.15 109.384 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -139.28 123.05 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 65.31 110.289 179.929 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.457 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 23.9 tt0 -69.04 149.51 48.67 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 75.53 110.323 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.457 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -135.17 -179.85 16.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 53.1 111.02 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.11 45.64 2.26 Favored Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.978 -0.849 . . . . 62.33 110.978 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.78 150.35 20.2 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.611 0.83 . . . . 74.52 111.058 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.6 t -89.53 143.56 26.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 63.45 110.435 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.3 mt -75.06 120.86 21.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 51.24 109.319 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.697 HG13 ' O ' ' A' ' 31' ' ' GLU . 3.5 t -113.88 144.68 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 73.14 109.3 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -151.37 130.59 12.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 72.23 108.3 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.651 ' HB2' HD23 ' A' ' 11' ' ' LEU . 61.6 m 58.97 51.38 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 64.41 108.344 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.73 20.36 4.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.504 1.127 . . . . 42.35 111.015 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.697 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.2 OUTLIER -120.35 -176.8 3.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 73.41 110.347 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -112.69 107.98 16.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.452 1.095 . . . . 75.53 109.307 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.818 ' CE ' HG21 ' A' ' 16' ' ' VAL . 0.6 OUTLIER -42.01 152.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 72.11 111.023 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.499 HG21 ' HG3' ' A' ' 10' ' ' GLU . 11.7 t -103.29 164.2 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 64.1 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.55 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.08 131.96 54.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 73.21 109.269 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.529 ' HG3' HG12 ' A' ' 6' ' ' VAL . 20.0 mm-40 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 62.03 110.243 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.423 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.98 -0.848 . . . . 33.22 110.98 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -93.5 153.49 18.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 0.74 . . . . 74.23 109.347 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.443 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.5 t -121.84 139.54 48.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 73.41 109.292 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.576 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -126.09 136.38 52.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 74.53 110.939 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.467 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -131.92 145.88 51.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.54 1.15 . . . . 63.41 109.277 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 9.3 t -89.03 170.92 10.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 53.42 108.321 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -119.22 8.35 11.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 72.23 110.306 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.631 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.3 tp -130.61 -67.89 0.71 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.391 1.057 . . . . 62.35 109.307 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.1 p -69.83 -14.61 62.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 72.13 108.283 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.02 47.35 73.56 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.425 1.078 . . . . 51.42 110.921 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.467 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.5 tt0 -100.42 134.15 43.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 0.757 . . . . 72.43 110.264 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 63.9 t -117.37 128.94 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 74.44 109.328 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.681 HG12 ' HA ' ' A' ' 18' ' ' VAL . 8.3 m -139.3 163.66 25.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.571 1.169 . . . . 73.21 109.258 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.515 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.88 160.25 18.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 65.21 109.296 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.615 ' HA ' HG12 ' A' ' 16' ' ' VAL . 74.0 t -108.25 84.32 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 51.24 109.326 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.52 -42.71 99.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 72.1 109.289 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.407 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -145.6 117.37 8.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 73.31 110.267 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 68.3 tt0 -40.24 159.37 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 64.34 110.288 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.448 ' N ' ' OE1' ' A' ' 14' ' ' GLN . . . -123.58 -146.58 7.08 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.468 1.105 . . . . 52.41 110.95 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -127.13 -52.73 0.15 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 111.097 -0.801 . . . . 74.31 111.097 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.82 -154.06 14.72 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 72.12 110.991 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -107.71 157.71 17.88 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 0.765 . . . . 63.54 110.431 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.645 HD21 ' NE2' ' A' ' 14' ' ' GLN . 88.4 mt -89.84 91.24 8.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 62.02 109.357 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.6 t -78.71 155.7 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 43.2 109.287 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.45 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.0 p -167.82 136.05 2.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 32.14 108.317 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.631 ' SG ' HD23 ' B' ' 11' ' ' LEU . 19.3 p 47.75 66.42 1.04 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 71.33 108.322 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.411 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.62 32.38 0.06 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.517 1.136 . . . . 75.53 111.029 -179.905 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -137.41 -163.1 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 71.01 110.285 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.72 104.87 7.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.2 109.263 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.576 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -45.66 158.07 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 73.14 110.98 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.8 t -107.68 163.67 5.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 71.31 109.326 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.576 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.37 141.56 46.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 74.04 109.32 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.443 ' HG3' HG12 ' B' ' 6' ' ' VAL . 15.7 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 53.33 110.291 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.403 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 53.6 tt0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.36 -0.237 . . . . 53.31 110.36 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.432 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 88.12 2.4 80.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 70.11 111.002 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -100.69 146.46 27.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 0.771 . . . . 71.31 109.292 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.2 t -111.48 141.58 26.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 60.23 109.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.583 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.9 m-85 -123.27 137.73 54.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.547 1.154 . . . . 74.43 111.02 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.487 ' CD ' HG22 ' A' ' 15' ' ' VAL . 35.2 tttt -116.38 141.09 48.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 61.23 109.291 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -61.71 -25.88 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 33.31 108.311 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 64.76 9.38 5.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 74.23 110.277 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 41.6 mt -129.78 -85.8 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.401 1.063 . . . . 74.12 109.321 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.0 p -58.61 -33.07 69.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 75.22 108.263 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 100.65 37.26 3.77 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.502 1.126 . . . . 65.13 111.008 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.519 ' OE1' HG13 ' A' ' 16' ' ' VAL . 1.4 tt0 -94.17 126.74 39.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 0.768 . . . . 74.13 110.328 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.487 HG22 ' CD ' ' A' ' 8' ' ' LYS . 40.6 t -111.24 133.14 57.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 64.54 109.328 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.82 HG21 ' HE1' ' A' ' 33' ' ' MET . 6.4 m -140.54 165.39 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 64.35 109.3 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.522 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -119.52 156.67 29.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 63.43 109.293 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' B' ' 16' ' ' VAL . 68.5 t -102.61 87.8 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 75.24 109.369 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -42.8 71.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 52.34 109.287 -179.921 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.5 tp10 -144.02 109.53 5.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.07 . . . . 62.21 110.348 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -64.67 149.39 49.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 73.23 110.26 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.02 -171.55 12.62 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.469 1.106 . . . . 73.14 111.065 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.91 49.12 1.78 Allowed Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.995 -0.842 . . . . 75.12 110.995 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.8 170.99 34.27 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.976 -0.85 . . . . 74.03 110.976 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.9 m -113.43 141.04 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.438 0.728 . . . . 72.01 110.436 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.574 HD21 ' NE2' ' B' ' 14' ' ' GLN . 5.3 mt -81.14 121.56 26.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 72.23 109.345 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -113.89 152.33 15.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 63.31 109.286 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 27.4 t -160.4 129.14 4.81 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.512 1.133 . . . . 74.33 108.32 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 85.1 m 61.67 40.73 12.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.586 1.179 . . . . 55.33 108.322 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.78 24.17 57.02 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.522 1.139 . . . . 71.32 110.927 179.903 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.432 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.9 tt0 -128.36 157.87 39.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.608 0.828 . . . . 72.35 110.321 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.432 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.3 m-20 -86.97 101.88 13.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.11 109.275 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.82 ' HE1' HG21 ' A' ' 16' ' ' VAL . 1.6 mtm -38.71 127.75 1.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.5 110.927 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 8.0 t -82.1 163.21 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 75.44 109.317 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.583 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.49 146.81 36.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.15 . . . . 74.44 109.318 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.401 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 12.7 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 50.52 110.318 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.535 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.047 0 N-CA-C 111.001 -0.84 . . . . 71.23 111.001 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.546 ' O ' HG23 ' B' ' 18' ' ' VAL . 0.2 OUTLIER -95.87 143.97 26.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 0.802 . . . . 74.14 109.311 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.639 HG12 ' HG3' ' B' ' 36' ' ' GLN . 13.5 t -105.82 139.29 27.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 71.33 109.296 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.579 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -130.07 127.93 40.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 74.33 111.059 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.546 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 16.7 tttt -125.82 164.12 21.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 62.41 109.314 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.517 ' CB ' ' HG ' ' B' ' 12' ' ' CYS . 8.4 t -100.9 170.32 8.38 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 60.4 108.307 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.724 ' HG3' HG21 ' B' ' 34' ' ' VAL . 0.8 OUTLIER -116.45 10.98 14.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 71.34 110.229 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.605 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.5 tp -135.91 -68.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 60.42 109.261 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.517 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 21.6 p -63.47 -16.27 60.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 74.43 108.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.08 41.75 92.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.502 1.126 . . . . 62.54 110.935 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.574 ' NE2' HD21 ' A' ' 26' ' ' LEU . 4.4 tt0 -97.75 136.01 38.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.409 0.711 . . . . 65.04 110.334 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.496 HG22 ' CD ' ' B' ' 8' ' ' LYS . 38.6 t -119.07 133.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 50.33 109.288 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' A' ' 18' ' ' VAL . 8.5 m -142.41 162.86 18.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.167 . . . . 65.51 109.331 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.535 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 0.2 OUTLIER -110.14 164.41 12.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 70.13 109.314 -179.947 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.546 HG23 ' O ' ' B' ' 5' ' ' ASP . 93.9 t -112.29 86.16 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 52.24 109.311 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.475 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.5 OUTLIER -64.92 -41.86 95.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 64.12 109.304 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.459 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 4.2 tp10 -143.27 127.79 17.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.561 1.163 . . . . 74.33 110.331 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.46 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 33.3 tt0 -61.7 158.0 16.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 63.12 110.27 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.46 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -139.58 -176.86 15.14 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.494 1.121 . . . . 71.43 110.945 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.69 47.52 1.02 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 111.04 -0.824 . . . . 54.53 111.04 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.9 -153.4 5.86 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.025 -0.83 . . . . 75.3 111.025 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.491 HG21 ' OD2' ' B' ' 32' ' ' ASP . 15.0 m -127.48 143.98 51.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.774 . . . . 73.22 110.396 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 ' OE1' ' A' ' 14' ' ' GLN . 19.7 mt -93.59 84.04 4.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 73.4 109.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.452 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 5.6 t -82.83 161.15 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 74.55 109.284 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.452 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 15.1 p -177.93 130.71 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.431 1.082 . . . . 63.43 108.322 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.605 ' SG ' HD23 ' B' ' 11' ' ' LEU . 17.8 p 46.52 65.05 1.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.166 . . . . 74.32 108.327 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.41 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.01 38.17 0.3 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.471 1.107 . . . . 74.02 111.022 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -149.16 144.0 26.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 71.42 110.372 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.491 ' OD2' HG21 ' B' ' 25' ' ' THR . 2.5 t0 -84.77 98.53 10.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.594 1.184 . . . . 53.13 109.313 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.596 ' CE ' HG21 ' B' ' 16' ' ' VAL . 2.0 ttm -37.73 129.42 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 75.11 111.022 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.724 HG21 ' HG3' ' B' ' 10' ' ' GLU . 3.2 t -80.79 160.02 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.152 . . . . 40.32 109.253 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.579 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.75 151.22 24.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 72.15 109.309 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.639 ' HG3' HG12 ' B' ' 6' ' ' VAL . 6.2 mm-40 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.46 1.1 . . . . 74.01 110.297 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.1 tt0 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.273 -0.269 . . . . 70.22 110.273 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 105.07 5.66 40.54 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.515 1.134 . . . . 53.23 110.982 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -92.59 148.21 22.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 0.75 . . . . 72.22 109.326 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.6 t -110.82 140.15 31.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 64.3 109.331 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.595 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.8 m-85 -123.39 139.7 53.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 73.42 110.992 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.605 ' HG3' HG22 ' A' ' 15' ' ' VAL . 60.3 tttt -120.22 126.87 51.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 74.12 109.295 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.446 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 46.4 t -49.4 -31.17 9.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 64.32 108.226 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.446 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.2 mm-40 69.71 4.24 4.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 72.41 110.31 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.426 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 6.1 mt -122.92 -85.8 0.65 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 53.11 109.275 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 27.7 p -57.8 -36.96 72.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 54.3 108.26 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.49 35.69 2.81 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.442 1.089 . . . . 72.33 110.951 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.86 ' OE1' HD21 ' B' ' 26' ' ' LEU . 3.5 tt0 -93.53 126.68 38.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 0.771 . . . . 74.32 110.28 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.605 HG22 ' HG3' ' A' ' 8' ' ' LYS . 25.9 t -118.18 126.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.432 1.082 . . . . 74.52 109.316 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.717 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.3 m -138.67 164.51 26.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 51.13 109.338 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.613 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -116.65 149.95 38.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.592 1.183 . . . . 60.01 109.326 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.842 ' HA ' HG12 ' B' ' 16' ' ' VAL . 55.0 t -95.96 85.2 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 64.55 109.278 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 36.2 tp -65.62 -42.53 91.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.358 1.036 . . . . 74.53 109.309 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 21.4 tp10 -140.32 119.2 12.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 74.34 110.292 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -66.48 151.94 46.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 74.21 110.282 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.38 -179.53 17.64 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.499 1.124 . . . . 40.44 110.972 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.53 48.79 2.34 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.976 -0.85 . . . . 73.02 110.976 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.05 151.87 23.03 Favored Glycine 0 CA--C 1.531 1.053 0 N-CA-C 110.978 -0.849 . . . . 53.22 110.978 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.3 t -92.93 145.18 24.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 50.42 110.408 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.678 HD21 ' NE2' ' B' ' 14' ' ' GLN . 13.2 mt -83.69 111.08 18.82 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.093 . . . . 60.51 109.255 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.474 HG22 ' O ' ' A' ' 31' ' ' GLU . 1.6 t -107.56 149.76 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 73.32 109.266 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.2 t -158.83 134.41 8.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 71.34 108.307 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 80.2 m 57.78 51.47 9.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.439 1.087 . . . . 73.31 108.253 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.79 26.38 8.05 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.444 1.09 . . . . 64.44 111.045 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.559 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 0.3 OUTLIER -131.46 -178.95 5.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 71.35 110.285 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.559 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 2.4 p-10 -109.52 102.49 11.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 73.51 109.28 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.629 ' HE2' ' HB3' ' A' ' 26' ' ' LEU . 7.2 mtm -33.81 149.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.553 1.158 . . . . 74.55 111.036 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.415 HG12 ' N ' ' A' ' 35' ' ' LYS . 16.8 t -101.72 163.93 3.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.58 1.175 . . . . 75.34 109.316 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -115.9 138.79 50.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 55.13 109.323 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 22.5 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.6 1.188 . . . . 72.32 110.361 179.978 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.947 0 N-CA-C 111.034 -0.826 . . . . 75.44 111.034 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 42.6 m-20 -94.96 143.52 26.41 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.46 0.741 . . . . 74.21 109.245 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.536 HG22 ' HG3' ' B' ' 17' ' ' LYS . 15.5 t -104.92 138.89 27.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 74.24 109.283 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CZ ' ' HB2' ' B' ' 35' ' ' LYS . 12.4 m-85 -123.26 129.13 50.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 40.13 111.041 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.612 ' HG3' HG22 ' B' ' 15' ' ' VAL . 1.0 OUTLIER -128.09 151.75 48.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.575 1.172 . . . . 75.11 109.248 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.442 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 20.2 t -97.32 168.06 10.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.22 108.349 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 44.2 mm-40 -111.35 -2.89 15.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 71.54 110.25 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 1.039 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.0 -76.42 0.58 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 74.34 109.309 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.9 p -60.57 -26.42 66.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.589 1.181 . . . . 63.23 108.351 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 69.92 28.99 71.17 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.53 1.144 . . . . 70.03 110.989 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.678 ' NE2' HD21 ' A' ' 26' ' ' LEU . 2.2 tt0 -81.17 140.16 35.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 0.79 . . . . 72.34 110.297 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.612 HG22 ' HG3' ' B' ' 8' ' ' LYS . 39.5 t -123.04 130.7 74.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.454 1.096 . . . . 70.33 109.358 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.842 HG12 ' HA ' ' A' ' 18' ' ' VAL . 23.1 m -139.83 163.62 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 52.0 109.3 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.536 ' HG3' HG22 ' B' ' 6' ' ' VAL . 1.1 tttt -111.56 161.04 16.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 64.33 109.252 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.717 ' HA ' HG12 ' A' ' 16' ' ' VAL . 61.2 t -108.29 87.02 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 70.54 109.331 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' B' ' 19' ' ' LEU . 0.2 OUTLIER -67.1 -42.02 85.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 74.04 109.259 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 21' ' ' GLU . 22.1 tp10 -139.41 123.63 18.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 65.05 110.291 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 20' ' ' GLU . 46.5 mt-10 -38.36 158.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 73.01 110.295 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.458 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -131.46 150.18 19.42 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.492 1.12 . . . . 74.54 110.995 179.929 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.76 37.95 3.45 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.997 -0.841 . . . . 73.11 110.997 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.6 -147.21 4.62 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.94 -0.864 . . . . 55.54 110.94 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 5.7 m -130.21 147.89 51.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 52.3 110.387 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.86 HD21 ' OE1' ' A' ' 14' ' ' GLN . 28.4 mt -92.66 90.8 7.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 75.22 109.255 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.6 HG13 ' O ' ' B' ' 31' ' ' GLU . 8.9 t -81.24 147.95 5.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.576 1.173 . . . . 62.34 109.331 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.462 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 26.1 p -162.38 137.81 7.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 65.1 108.272 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 1.039 ' SG ' HD12 ' B' ' 11' ' ' LEU . 30.5 p 47.46 67.61 0.78 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 73.45 108.329 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.406 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.68 32.65 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.5 1.125 . . . . 51.2 111.039 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.6 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -139.37 -163.93 1.58 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.549 0.793 . . . . 73.41 110.332 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -132.35 103.33 6.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 70.03 109.282 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.416 ' HG3' ' SG ' ' B' ' 28' ' ' CYS . 6.5 ttm -39.6 155.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.547 1.154 . . . . 73.02 111.001 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -103.09 158.29 4.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 64.31 109.274 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CZ ' ' B' ' 7' ' ' TYR . 2.9 tptt -107.08 134.32 50.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 74.41 109.329 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.455 ' N ' ' HD2' ' B' ' 35' ' ' LYS . 19.3 mm-40 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 72.3 110.273 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.4 tt0 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 110.314 -0.254 . . . . 72.04 110.314 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.04 18.7 30.88 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 40.23 111.075 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -99.45 149.18 23.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 0.751 . . . . 60.3 109.351 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.473 HG12 ' HG3' ' A' ' 36' ' ' GLN . 3.3 t -113.45 140.42 33.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 70.52 109.339 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.58 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 6.7 m-85 -126.28 137.39 53.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 72.04 111.049 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.526 ' HD2' HG22 ' A' ' 15' ' ' VAL . 66.5 tttt -117.32 129.4 55.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 32.22 109.284 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.478 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 43.1 t -49.6 -34.29 17.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 64.5 108.318 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.478 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 0.1 OUTLIER 72.84 8.41 5.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 71.41 110.255 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.467 HD23 ' HA ' ' A' ' 11' ' ' LEU . 17.0 mt -129.81 -84.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 71.24 109.36 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.4 p -58.1 -36.42 72.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.1 108.217 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.8 33.37 3.56 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.482 1.114 . . . . 74.42 111.009 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.499 HE22 HD23 ' B' ' 26' ' ' LEU . 3.2 tt0 -91.17 128.14 36.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 54.32 110.358 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.526 HG22 ' HD2' ' A' ' 8' ' ' LYS . 47.4 t -119.22 128.43 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 63.24 109.328 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.624 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.7 m -139.46 163.67 25.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 52.13 109.281 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.535 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.4 ttmm -118.34 159.18 23.87 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.466 1.103 . . . . 75.13 109.267 -179.921 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.696 ' HA ' HG12 ' B' ' 16' ' ' VAL . 55.1 t -102.14 87.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 62.13 109.297 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tp -69.74 -42.21 74.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 52.01 109.262 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.44 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.2 tp10 -131.54 114.49 14.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 65.54 110.284 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -48.72 156.09 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 74.03 110.297 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.44 168.11 25.93 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.555 1.159 . . . . 53.21 110.958 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.04 44.87 1.45 Allowed Glycine 0 CA--C 1.531 1.073 0 N-CA-C 110.966 -0.854 . . . . 73.14 110.966 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.68 170.61 35.26 Favored Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.005 -0.838 . . . . 24.43 111.005 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.3 m -104.27 138.34 40.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 0.749 . . . . 73.45 110.354 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.543 HD21 ' NE2' ' B' ' 14' ' ' GLN . 4.1 mt -79.57 117.54 20.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 74.43 109.283 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 42.6 t -106.66 146.91 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 74.15 109.3 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 31.3 t -159.02 125.32 4.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 44.35 108.264 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 62.1 m 59.88 52.07 5.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 74.22 108.327 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.44 23.33 1.98 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.448 1.093 . . . . 43.32 111.022 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.439 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 29.3 tt0 -129.03 145.54 51.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 0.771 . . . . 70.55 110.25 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.439 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -78.57 102.38 7.9 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.498 1.124 . . . . 75.14 109.286 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.468 ' HE1' HG21 ' A' ' 16' ' ' VAL . 1.6 mtm -35.98 126.61 0.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 71.11 110.991 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.413 HG12 ' N ' ' A' ' 35' ' ' LYS . 19.3 t -79.54 163.04 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 74.44 109.338 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.58 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.53 138.79 50.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 64.5 109.253 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.473 ' HG3' HG12 ' A' ' 6' ' ' VAL . 14.8 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 63.04 110.277 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.006 -0.838 . . . . 65.23 111.006 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 9.6 m-20 -94.1 148.86 21.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 71.33 109.253 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.501 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -119.24 136.29 56.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 71.43 109.265 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.872 ' CD2' HD12 ' B' ' 26' ' ' LEU . 6.7 m-85 -127.57 131.68 49.96 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 64.33 111.024 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.534 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 12.4 tttm -125.51 153.19 43.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 52.15 109.255 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.411 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 7.2 t -91.53 170.05 10.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 63.45 108.307 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -116.9 9.65 13.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.609 1.193 . . . . 65.41 110.261 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.421 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.0 tp -135.7 -69.05 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 75.41 109.346 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 14.3 p -66.41 -11.68 52.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 62.11 108.345 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.82 45.82 55.18 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.511 1.132 . . . . 72.13 111.096 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.543 ' NE2' HD21 ' A' ' 26' ' ' LEU . 3.3 tt0 -97.93 140.78 31.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 51.22 110.328 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.44 ' HB ' ' HB3' ' A' ' 20' ' ' GLU . 23.5 t -122.38 132.33 71.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 41.53 109.361 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.696 HG12 ' HA ' ' A' ' 18' ' ' VAL . 25.1 m -140.96 163.22 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.469 1.106 . . . . 61.12 109.265 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.552 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -114.22 164.74 13.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 64.4 109.327 179.957 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.624 ' HA ' HG12 ' A' ' 16' ' ' VAL . 81.0 t -111.32 87.77 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 50.22 109.321 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 tp -64.49 -41.88 96.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.103 . . . . 74.21 109.275 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.427 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 3.3 tp10 -137.6 128.28 26.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 73.25 110.291 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.2 tt0 -42.05 152.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 74.42 110.301 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.454 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -121.98 -168.84 13.41 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.543 1.152 . . . . 70.24 111.017 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -120.78 -53.95 0.24 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.955 -0.858 . . . . 71.23 110.955 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.54 -144.8 2.13 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.977 -0.849 . . . . 73.45 110.977 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.1 m -120.78 156.58 31.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 43.51 110.398 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.872 HD12 ' CD2' ' B' ' 7' ' ' TYR . 16.6 mt -85.56 84.16 7.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 73.21 109.275 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.432 ' O ' ' HA ' ' A' ' 26' ' ' LEU . 38.3 t -80.19 153.63 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.102 . . . . 72.13 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.4 p -172.42 128.81 0.55 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 54.12 108.29 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.486 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.37 66.52 1.04 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 72.23 108.291 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.12 31.59 0.04 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 53.13 110.992 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.4 130.38 24.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.747 . . . . 73.43 110.297 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.5 OUTLIER -77.17 93.83 3.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 61.13 109.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.605 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -37.29 125.03 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 63.14 111.02 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -77.52 161.02 4.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 74.32 109.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.571 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.24 145.66 32.4 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 1.155 . . . . 75.32 109.304 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.501 ' HG3' HG12 ' B' ' 6' ' ' VAL . 9.8 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 73.54 110.303 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.332 -0.247 . . . . 74.33 110.332 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.43 5.93 55.43 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.48 1.113 . . . . 74.24 110.958 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -100.32 149.48 23.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 0.753 . . . . 74.11 109.306 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -112.67 142.31 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 65.04 109.329 179.917 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -129.77 132.5 46.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 74.44 111.012 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.682 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.1 ttpt -107.01 163.96 12.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.477 1.11 . . . . 71.52 109.305 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 42.3 t -82.58 -23.06 34.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.135 . . . . 71.11 108.358 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.484 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 23.1 mm-40 61.08 12.75 4.19 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.518 1.136 . . . . 73.24 110.277 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.67 HD11 ' OE1' ' A' ' 31' ' ' GLU . 19.7 mt -132.87 -86.51 0.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 65.14 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.1 p -58.24 -33.59 69.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.164 . . . . 74.0 108.238 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 102.21 34.85 4.09 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.46 1.1 . . . . 73.02 111.013 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.559 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.9 tt0 -94.41 131.96 39.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 0.755 . . . . 65.5 110.301 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.682 HG22 ' HG3' ' A' ' 8' ' ' LYS . 44.6 t -118.03 134.35 61.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 74.2 109.321 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.603 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.6 m -140.93 163.21 22.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.432 1.083 . . . . 63.24 109.256 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.468 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -112.51 163.81 14.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 51.4 109.271 179.959 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.515 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.0 t -112.24 86.69 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 61.4 109.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.588 HD22 HG11 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -65.55 -41.76 92.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 71.44 109.307 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -145.76 110.3 5.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.408 1.068 . . . . 64.02 110.332 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -53.79 155.93 3.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 72.32 110.245 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.32 -168.98 11.74 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.56 1.163 . . . . 74.44 111.065 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.57 -49.77 4.74 Favored Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.986 -0.846 . . . . 73.41 110.986 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.72 161.77 48.31 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.932 -0.867 . . . . 52.42 110.932 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.4 t -94.93 161.78 14.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 62.34 110.425 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.532 HD13 ' HE1' ' A' ' 33' ' ' MET . 1.4 mt -84.58 122.44 29.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 75.45 109.323 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 6.1 t -116.0 148.5 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 64.22 109.227 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.9 t -157.3 129.82 7.43 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.431 1.082 . . . . 65.32 108.251 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.9 m 57.15 44.45 22.36 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 50.33 108.338 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.28 30.54 48.49 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.432 1.083 . . . . 32.03 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.67 ' OE1' HD11 ' A' ' 11' ' ' LEU . 13.9 tt0 -131.32 153.0 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 74.41 110.274 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 55.9 m-20 -86.17 102.69 14.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 72.1 109.318 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.532 ' HE1' HD13 ' A' ' 26' ' ' LEU . 5.0 mtp -39.75 138.43 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 75.42 110.978 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.484 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 11.8 t -95.79 163.98 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 73.22 109.304 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -105.12 137.13 43.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 74.12 109.294 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.434 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 33.8 mm-40 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.402 1.064 . . . . 73.44 110.35 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 111.03 -0.828 . . . . 73.31 111.03 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 25.7 m-20 -89.43 145.74 25.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 72.12 109.285 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -112.13 139.67 35.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 70.5 109.264 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -128.82 130.54 47.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 73.31 111.04 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.614 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -124.25 161.9 24.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 62.12 109.257 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.437 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 6.4 t -100.54 166.17 11.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 65.42 108.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.628 ' HG3' HG21 ' B' ' 34' ' ' VAL . 2.5 mm-40 -114.64 10.54 16.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 64.13 110.38 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.566 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.7 tp -133.55 -69.39 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 74.35 109.349 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.431 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -68.25 -12.71 61.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 74.15 108.39 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.99 45.19 72.2 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.475 1.109 . . . . 34.13 110.983 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.529 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.0 tt0 -98.16 139.74 33.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 65.31 110.252 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.614 HG22 ' HB2' ' B' ' 8' ' ' LYS . 48.9 t -118.28 134.36 62.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 63.45 109.313 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.929 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.7 m -143.51 163.04 16.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 63.15 109.318 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.473 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 2.6 ttmp? -114.79 163.06 16.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 75.44 109.274 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.603 ' HA ' HG12 ' A' ' 16' ' ' VAL . 55.9 t -110.94 86.01 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 75.43 109.304 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -40.92 83.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.185 . . . . 55.43 109.265 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -140.53 116.76 10.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 71.15 110.335 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -44.6 158.77 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 73.52 110.245 -179.909 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.414 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -128.12 -167.45 12.24 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.437 1.085 . . . . 70.54 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.15 -43.63 0.91 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.965 -0.854 . . . . 71.34 110.965 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -84.21 -151.64 13.28 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 110.972 -0.851 . . . . 54.34 110.972 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -119.81 144.83 47.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 0.747 . . . . 53.34 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.559 HD21 ' NE2' ' A' ' 14' ' ' GLN . 48.8 mt -77.15 91.87 3.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 72.32 109.323 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 65.9 t -83.3 148.84 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 62.12 109.29 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.439 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 7.8 p -163.57 125.58 2.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 51.34 108.349 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.566 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.0 p 48.87 66.64 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 54.24 108.307 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.03 29.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.468 1.105 . . . . 33.12 110.954 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.466 ' N ' ' O ' ' B' ' 29' ' ' CYS . 40.0 tt0 -141.84 128.69 20.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 0.779 . . . . 63.01 110.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.3 p30 -73.19 100.6 3.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 65.43 109.266 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.929 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.33 120.87 0.68 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 64.43 110.923 -179.946 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.628 HG21 ' HG3' ' B' ' 10' ' ' GLU . 3.0 t -72.95 161.41 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 75.12 109.29 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.587 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.44 146.63 32.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 74.41 109.275 -179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.429 ' NE2' ' H ' ' B' ' 8' ' ' LYS . 5.1 mm-40 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 73.23 110.226 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 64.4 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.289 -0.263 . . . . 72.55 110.289 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.92 22.06 9.14 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.511 1.132 . . . . 63.34 110.972 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -95.31 124.21 39.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.412 0.713 . . . . 71.24 109.283 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.551 HG12 ' HG3' ' A' ' 36' ' ' GLN . 24.4 t -95.73 136.76 25.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 71.12 109.299 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 8.0 m-85 -126.96 149.18 49.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 74.53 111.027 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.448 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 78.3 tttt -134.39 157.48 46.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.44 109.248 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.2 t -100.07 129.84 46.16 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.084 . . . . 74.21 108.253 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 40.0 mm-40 -89.08 36.89 0.83 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.443 1.089 . . . . 73.11 110.279 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.466 HD12 ' HB2' ' A' ' 29' ' ' CYS . 44.3 mt -141.14 -78.69 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.569 1.168 . . . . 64.41 109.252 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -68.33 -47.22 68.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 40.21 108.28 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.93 37.71 2.3 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.541 1.15 . . . . 74.43 111.026 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.497 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.3 tt0 -93.49 141.92 27.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 75.04 110.255 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.479 HG21 ' OE1' ' B' ' 20' ' ' GLU . 57.4 t -123.38 134.36 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 55.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.3 m -140.01 163.83 23.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.452 1.095 . . . . 70.21 109.284 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.623 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -115.06 150.91 35.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.154 . . . . 71.1 109.294 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.721 ' HA ' HG12 ' B' ' 16' ' ' VAL . 40.9 t -96.97 85.7 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 62.4 109.266 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.682 HD13 ' O ' ' A' ' 19' ' ' LEU . 1.1 tm? -66.71 -42.07 86.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 74.42 109.315 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -138.01 108.25 6.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 70.04 110.358 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.9 pt-20 -55.47 152.44 8.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 61.21 110.348 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.55 -168.0 11.6 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 71.13 110.997 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.53 -47.15 2.6 Favored Glycine 0 CA--C 1.531 1.046 0 N-CA-C 110.983 -0.847 . . . . 71.24 110.983 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -67.87 173.14 31.58 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.956 -0.857 . . . . 70.32 110.956 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.2 m -108.36 148.79 29.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 74.03 110.38 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.412 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 10.8 mt -82.17 114.59 20.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 75.45 109.29 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.729 HG13 ' O ' ' A' ' 31' ' ' GLU . 28.0 t -107.5 143.01 18.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 71.45 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 14.8 t -150.12 131.26 14.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.12 108.326 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.466 ' HB2' HD12 ' A' ' 11' ' ' LEU . 61.9 m 57.02 54.14 7.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 65.01 108.321 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.12 24.32 2.1 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 53.23 110.983 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.729 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -125.89 176.91 6.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 0.76 . . . . 73.1 110.329 179.901 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -106.15 106.91 17.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 71.44 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.412 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 12.3 mtp -42.88 145.82 0.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.125 . . . . 74.1 110.965 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.4 t -100.27 163.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 71.23 109.31 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.64 134.82 53.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 50.15 109.274 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.551 ' HG3' HG12 ' A' ' 6' ' ' VAL . 32.5 mm-40 . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.472 1.107 . . . . 64.54 110.328 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.958 -0.857 . . . . 61.31 110.958 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -97.17 149.93 21.45 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 0.777 . . . . 65.51 109.317 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.491 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.1 t -115.41 139.29 42.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.13 109.347 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.628 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.6 m-85 -125.27 141.27 52.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 72.52 110.994 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.592 ' HB2' HG22 ' B' ' 15' ' ' VAL . 27.4 tttt -135.65 152.51 51.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 64.1 109.33 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 18.9 t -98.87 167.43 10.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.152 . . . . 74.41 108.266 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.451 ' CG ' HG21 ' B' ' 34' ' ' VAL . 0.4 OUTLIER -110.7 -7.49 14.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 73.02 110.35 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 1.047 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -107.71 -76.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 63.14 109.33 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.1 p -61.33 -30.07 70.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 74.12 108.36 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 74.01 28.87 63.7 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.536 1.148 . . . . 64.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.434 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.0 OUTLIER -84.94 141.02 30.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 0.803 . . . . 73.33 110.309 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.592 HG22 ' HB2' ' B' ' 8' ' ' LYS . 45.1 t -126.16 131.08 72.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.591 1.182 . . . . 61.13 109.303 -179.934 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 1.101 HG22 ' HE3' ' B' ' 33' ' ' MET . 28.8 m -138.42 163.37 28.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 73.12 109.263 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.541 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.4 tttm -111.61 158.26 19.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 75.15 109.32 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' A' ' 16' ' ' VAL . 56.0 t -103.36 85.67 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 62.33 109.345 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.633 HD13 ' O ' ' B' ' 19' ' ' LEU . 1.2 tm? -66.84 -40.96 88.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 72.03 109.223 -179.905 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.479 ' OE1' HG21 ' A' ' 15' ' ' VAL . 10.6 mt-10 -137.92 113.11 9.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 72.33 110.343 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 43.2 mt-10 -41.7 154.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 71.3 110.285 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.497 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.69 -149.41 7.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.511 1.132 . . . . 71.21 110.98 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -136.81 -50.21 0.07 OUTLIER Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.027 -0.829 . . . . 60.42 111.027 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.38 -150.54 2.06 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.066 -0.814 . . . . 74.12 111.066 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.5 m -121.45 150.24 41.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 0.798 . . . . 45.3 110.403 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.424 HD21 ' NE2' ' A' ' 14' ' ' GLN . 11.9 mt -88.7 91.77 8.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 72.54 109.326 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -79.09 152.8 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.427 1.08 . . . . 72.34 109.334 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.51 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 18.0 p -164.31 137.95 5.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 75.23 108.32 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 1.047 ' SG ' HD12 ' B' ' 11' ' ' LEU . 28.7 p 46.0 68.11 0.64 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 1.166 . . . . 62.14 108.319 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.416 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.1 36.58 0.14 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.455 1.097 . . . . 74.23 111.0 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.49 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -145.64 -165.64 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.419 0.717 . . . . 73.21 110.327 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 41.2 p-10 -128.35 107.15 9.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 73.42 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 1.101 ' HE3' HG22 ' B' ' 16' ' ' VAL . 0.9 OUTLIER -41.57 157.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.427 1.079 . . . . 55.45 110.99 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.451 HG21 ' CG ' ' B' ' 10' ' ' GLU . 3.4 t -104.77 164.11 3.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 65.54 109.238 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.628 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -114.14 144.75 42.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 71.04 109.27 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.491 ' HG3' HG12 ' B' ' 6' ' ' VAL . 11.7 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.16 . . . . 60.11 110.258 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 68.9 tt0 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.255 -0.276 . . . . 74.1 110.255 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.6 14.95 24.15 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.545 1.153 . . . . 74.54 111.017 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.31 151.08 24.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 0.732 . . . . 63.44 109.273 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.7 t -115.98 146.38 20.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.41 1.069 . . . . 72.12 109.337 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.0 m-85 -131.39 132.11 44.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 70.12 110.986 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.9 tttt -108.3 160.57 15.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 53.41 109.332 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.434 ' O ' ' OE1' ' A' ' 31' ' ' GLU . 41.4 t -80.98 -27.27 36.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 70.14 108.334 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.525 ' HG3' HG21 ' A' ' 34' ' ' VAL . 13.1 mm-40 66.92 7.24 5.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 74.21 110.298 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -128.4 -87.76 0.55 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 62.14 109.225 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.6 p -55.26 -35.02 64.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 72.54 108.29 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.93 35.93 3.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.502 1.126 . . . . 63.4 110.995 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.469 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.6 tt0 -93.99 136.25 34.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 0.775 . . . . 65.43 110.256 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.626 HG22 ' HG3' ' A' ' 8' ' ' LYS . 21.9 t -121.19 133.25 68.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 64.14 109.293 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.578 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.4 m -141.02 163.18 21.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 74.23 109.321 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.544 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.2 ttmm -116.55 162.0 18.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 63.02 109.262 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.636 ' HA ' HG12 ' B' ' 16' ' ' VAL . 7.6 t -105.35 88.0 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.504 1.128 . . . . 61.43 109.339 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.4 tp -67.22 -42.19 84.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 73.53 109.289 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.406 ' OE2' ' N ' ' A' ' 21' ' ' GLU . 5.9 tp10 -141.19 129.01 21.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 61.11 110.319 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.406 ' N ' ' OE2' ' A' ' 20' ' ' GLU . 4.8 mt-10 -67.03 160.71 25.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 72.53 110.345 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.01 -177.28 23.04 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.491 1.119 . . . . 42.14 111.055 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.0 43.12 1.74 Allowed Glycine 0 CA--C 1.531 1.067 0 N-CA-C 110.967 -0.853 . . . . 62.12 110.967 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -153.45 170.71 32.29 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.975 -0.85 . . . . 71.53 110.975 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -111.2 141.78 44.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 0.796 . . . . 72.31 110.418 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 2.7 mt -78.64 124.17 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 72.22 109.275 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.2 t -115.84 147.45 19.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 71.44 109.298 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.3 t -154.49 130.18 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 52.52 108.381 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 66.5 m 57.89 42.25 23.39 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 75.2 108.343 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.25 30.03 60.71 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.503 1.127 . . . . 72.11 110.944 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.507 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.4 tt0 -131.75 156.13 46.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 0.751 . . . . 71.2 110.314 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.507 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 31.3 m-20 -85.32 99.23 11.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.423 1.077 . . . . 72.42 109.304 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.505 ' CE ' HG21 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -36.15 131.61 0.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 72.51 111.041 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.525 HG21 ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.85 163.01 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 61.33 109.361 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.11 141.86 42.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 52.24 109.291 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.422 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 18.7 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 63.32 110.332 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 111.033 -0.827 . . . . 74.24 111.033 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -89.46 148.06 23.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 0.768 . . . . 75.44 109.356 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.688 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -117.38 139.46 44.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 54.14 109.221 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.9 m-85 -130.1 128.05 41.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 60.31 110.993 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.836 ' HB2' HG22 ' B' ' 15' ' ' VAL . 2.4 tttt -123.97 160.29 27.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.56 1.162 . . . . 51.14 109.314 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.433 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 27.3 t -102.43 168.59 9.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 73.01 108.286 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -107.69 -17.87 13.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.414 1.071 . . . . 73.22 110.291 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.547 HD12 ' SG ' ' B' ' 29' ' ' CYS . 3.2 mt -97.95 -76.2 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 73.13 109.297 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.5 p -62.75 -23.09 67.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 45.33 108.268 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 64.19 28.35 72.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.471 1.107 . . . . 54.44 110.982 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.487 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -82.03 138.2 34.91 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 0.754 . . . . 74.13 110.245 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.836 HG22 ' HB2' ' B' ' 8' ' ' LYS . 25.9 t -117.32 134.9 59.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 74.51 109.291 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.636 HG12 ' HA ' ' A' ' 18' ' ' VAL . 14.4 m -141.33 162.72 21.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.596 1.185 . . . . 65.12 109.331 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.514 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.1 ttpt -110.06 160.67 16.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.473 1.108 . . . . 65.42 109.298 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.578 ' HA ' HG12 ' A' ' 16' ' ' VAL . 35.6 t -108.45 85.82 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 71.11 109.312 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.474 HD22 HG11 ' A' ' 15' ' ' VAL . 0.4 OUTLIER -67.9 -40.07 83.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 71.13 109.314 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -141.98 114.8 8.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 75.44 110.238 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 3.8 pt-20 -43.0 156.22 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 53.2 110.3 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.469 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.25 -165.03 12.22 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.491 1.119 . . . . 70.45 110.924 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.88 -46.45 0.51 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.009 -0.836 . . . . 55.13 111.009 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.13 -143.72 1.73 Allowed Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 52.51 110.988 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.449 HG21 ' OD2' ' B' ' 32' ' ' ASP . 5.0 m -129.98 147.21 51.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.414 0.714 . . . . 62.23 110.455 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 37.2 mt -80.61 88.64 5.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 74.45 109.329 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.464 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 4.5 t -80.88 162.21 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 73.34 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.464 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 17.5 p 179.8 131.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 70.0 108.338 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.547 ' SG ' HD12 ' B' ' 11' ' ' LEU . 19.6 p 47.76 62.83 2.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.152 . . . . 71.5 108.271 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.89 36.97 0.54 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.47 1.106 . . . . 72.43 110.99 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' B' ' 28' ' ' CYS . 10.4 tt0 -148.87 149.65 31.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 0.762 . . . . 75.52 110.296 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD2' HG21 ' B' ' 25' ' ' THR . 35.9 m-20 -89.73 98.82 11.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 62.1 109.267 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.545 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.4 ttm -34.9 131.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 51.33 110.968 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -81.04 161.13 3.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 72.02 109.306 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.95 151.01 26.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 62.13 109.261 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.688 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.4 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 75.32 110.316 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.2 tt0 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.327 -0.249 . . . . 74.21 110.327 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.33 -3.79 47.45 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.53 1.144 . . . . 63.35 110.968 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -91.09 147.07 23.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 0.756 . . . . 74.21 109.26 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.435 ' CG1' HG13 ' A' ' 15' ' ' VAL . 8.9 t -108.34 141.06 24.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 65.53 109.325 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.575 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.0 m-85 -126.35 133.27 51.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 74.5 110.996 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.541 ' HG3' HG22 ' A' ' 15' ' ' VAL . 4.8 tttt -106.0 160.89 14.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 64.45 109.307 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.2 t -81.27 -25.98 36.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 74.13 108.317 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.475 ' HG3' HG21 ' A' ' 34' ' ' VAL . 8.7 mm-40 66.09 8.73 5.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 71.23 110.242 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.732 HD11 ' OE1' ' A' ' 31' ' ' GLU . 94.8 mt -129.22 -86.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 61.51 109.302 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.4 p -57.05 -38.34 73.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.148 . . . . 43.23 108.319 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.28 34.35 3.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.566 1.166 . . . . 74.32 111.046 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.417 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 2.5 tt0 -93.68 135.46 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 0.794 . . . . 71.24 110.291 -179.915 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.541 HG22 ' HG3' ' A' ' 8' ' ' LYS . 90.5 t -121.5 130.96 74.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 63.4 109.317 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.578 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.4 m -137.71 164.49 28.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 55.33 109.269 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.562 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 6.0 tttt -116.77 159.63 22.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 71.02 109.342 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.593 ' HA ' HG12 ' B' ' 16' ' ' VAL . 59.8 t -103.12 86.7 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 51.13 109.334 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.89 -43.08 84.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 64.45 109.24 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -139.35 117.5 11.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 73.44 110.253 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 33.7 mt-10 -56.3 157.54 4.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 64.31 110.297 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.33 -160.26 8.25 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.565 1.166 . . . . 50.54 111.019 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.44 -48.7 1.03 Allowed Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.003 -0.839 . . . . 74.24 111.003 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -68.82 174.91 31.83 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 110.95 -0.86 . . . . 75.41 110.95 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -109.43 145.54 35.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.774 . . . . 73.11 110.419 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.432 HD22 ' HE1' ' B' ' 33' ' ' MET . 6.5 mt -75.48 115.68 15.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 62.42 109.304 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 24.3 t -111.69 145.18 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 72.1 109.276 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.7 t -152.88 129.19 10.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 72.2 108.314 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.8 m 57.52 45.25 19.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 50.33 108.292 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.04 30.02 45.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.416 1.072 . . . . 73.23 110.989 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.732 ' OE1' HD11 ' A' ' 11' ' ' LEU . 17.9 tt0 -131.87 155.54 47.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 0.739 . . . . 65.4 110.25 -179.914 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.404 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 p30 -86.34 102.24 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 75.12 109.319 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.467 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 14.4 mtp -39.28 134.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 54.4 110.999 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.475 HG21 ' HG3' ' A' ' 10' ' ' GLU . 12.8 t -91.58 164.66 2.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 74.14 109.289 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.575 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.6 141.14 44.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 74.51 109.321 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.432 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 20.1 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 74.45 110.29 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.45 ' N ' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.997 -0.841 . . . . 53.44 110.997 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -86.28 155.56 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 0.747 . . . . 75.41 109.248 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.521 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -125.33 139.02 52.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.126 . . . . 72.35 109.3 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.586 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.4 m-85 -129.68 126.31 38.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.518 1.136 . . . . 64.2 111.006 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.62 ' HG3' HG22 ' B' ' 15' ' ' VAL . 7.0 tttm -121.71 161.68 22.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 74.33 109.255 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.486 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 22.6 t -103.4 169.48 8.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 74.53 108.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.482 ' CD ' HG21 ' B' ' 34' ' ' VAL . 1.3 mt-10 -109.58 -14.54 14.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 62.32 110.276 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.427 ' HG ' ' OE1' ' B' ' 31' ' ' GLU . 20.2 mt -103.82 -77.15 0.58 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.584 1.178 . . . . 73.31 109.262 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -62.68 -18.97 63.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 64.35 108.287 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 60.59 29.09 68.87 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 75.12 111.001 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.473 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -79.0 138.94 38.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 0.81 . . . . 74.1 110.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.62 HG22 ' HG3' ' B' ' 8' ' ' LYS . 38.5 t -118.41 134.74 61.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 74.24 109.343 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.628 HG22 ' SD ' ' B' ' 33' ' ' MET . 16.1 m -141.94 162.3 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 73.12 109.324 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.516 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -110.06 160.28 16.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 72.33 109.309 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.578 ' HA ' HG12 ' A' ' 16' ' ' VAL . 59.0 t -110.87 86.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 73.04 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.429 HD13 ' O ' ' B' ' 19' ' ' LEU . 0.3 OUTLIER -68.56 -40.94 80.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 65.03 109.279 -179.949 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -140.75 107.48 5.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 75.34 110.255 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 8.4 pt-20 -51.55 154.41 1.9 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 62.13 110.269 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.11 -137.05 5.08 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.531 1.144 . . . . 72.33 110.963 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.66 -45.02 0.1 OUTLIER Glycine 0 CA--C 1.529 0.921 0 N-CA-C 110.993 -0.843 . . . . 65.44 110.993 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.87 -145.26 0.64 Allowed Glycine 0 CA--C 1.53 0.974 0 N-CA-C 110.989 -0.844 . . . . 75.53 110.989 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.8 m -134.89 150.66 50.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.429 0.723 . . . . 72.44 110.42 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.74 91.79 8.88 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.085 . . . . 53.24 109.285 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 14.6 t -76.56 156.0 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 50.33 109.296 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.471 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 12.7 p -174.69 128.93 0.32 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 70.22 108.355 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.471 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.0 p 49.51 64.59 1.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.32 108.28 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.44 32.23 0.09 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 72.14 111.043 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.46 ' OE1' ' SG ' ' B' ' 9' ' ' CYS . 41.4 tt0 -148.04 133.27 18.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 0.793 . . . . 72.23 110.295 -179.91 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.439 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.4 OUTLIER -75.86 102.24 5.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.412 1.07 . . . . 75.54 109.28 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.628 ' SD ' HG22 ' B' ' 16' ' ' VAL . 5.3 ttm -33.51 127.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 71.34 110.948 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.482 HG21 ' CD ' ' B' ' 10' ' ' GLU . 3.7 t -79.68 161.17 4.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 75.11 109.362 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.586 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.5 151.49 26.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 62.24 109.347 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.521 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.6 mm-40 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 65.15 110.315 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 tt0 . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.335 -0.246 . . . . 74.31 110.335 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.519 ' HA2' ' HZ2' ' A' ' 17' ' ' LYS . . . 89.76 20.28 44.41 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 74.54 111.006 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -105.24 148.08 27.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 0.769 . . . . 60.14 109.299 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.4 t -115.06 139.71 39.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 74.24 109.285 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.541 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 11.5 m-85 -128.19 139.34 52.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 71.04 110.985 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.46 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 73.9 tttt -119.85 153.18 36.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.12 109.283 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -92.4 128.16 38.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.453 1.096 . . . . 34.05 108.292 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -85.71 35.09 0.6 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 62.34 110.308 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.518 HD12 ' HB2' ' A' ' 29' ' ' CYS . 56.0 mt -139.72 -73.94 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 64.52 109.287 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.581 ' CB ' ' HA2' ' B' ' 23' ' ' GLY . 13.3 p -74.71 -46.43 37.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.43 108.346 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.18 33.28 3.74 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.507 1.129 . . . . 41.21 110.967 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.861 HE22 HD21 ' B' ' 26' ' ' LEU . 1.3 tt0 -86.09 140.5 30.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 0.783 . . . . 53.43 110.305 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 96.1 t -114.46 127.23 72.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 71.23 109.276 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.707 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.4 m -135.91 164.78 31.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 52.25 109.257 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.519 ' HZ2' ' HA2' ' A' ' 4' ' ' GLY . 0.3 OUTLIER -117.65 161.12 20.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 55.42 109.326 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.451 ' HA ' HG12 ' B' ' 16' ' ' VAL . 53.2 t -106.66 88.25 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 71.2 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.9 tp -68.94 -40.86 78.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 60.24 109.307 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.8 mt-10 -145.03 112.72 6.27 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 61.34 110.296 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.3 pt-20 -69.83 146.39 51.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 65.31 110.313 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.35 -170.92 12.75 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 74.42 110.972 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.8 52.11 2.94 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.049 -0.82 . . . . 63.44 111.049 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.23 151.66 18.88 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.97 -0.852 . . . . 74.02 110.97 -179.934 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -91.8 146.66 23.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 0.809 . . . . 75.12 110.381 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.463 HD21 ' NE2' ' B' ' 14' ' ' GLN . 9.6 mt -77.67 114.7 16.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 72.55 109.334 179.942 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 37.8 t -107.57 147.13 12.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 74.54 109.275 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 22.6 t -156.82 126.81 6.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 63.43 108.333 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.518 ' HB2' HD12 ' A' ' 11' ' ' LEU . 60.1 m 60.2 43.02 14.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 50.43 108.309 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.27 25.14 47.3 Favored Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.517 1.136 . . . . 63.31 111.061 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 38.0 tt0 -127.33 153.33 46.32 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.422 0.719 . . . . 73.52 110.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.402 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -87.26 102.55 14.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 63.54 109.273 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.524 ' CE ' HG21 ' A' ' 16' ' ' VAL . 2.6 mtm -42.04 131.61 3.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 71.33 110.938 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 5.7 t -88.31 163.87 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 53.54 109.313 179.922 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.541 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 1.5 tmtt? -107.76 129.0 55.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 62.12 109.256 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.46 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 21.8 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 52.23 110.307 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.009 -0.836 . . . . 63.23 111.009 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 69.0 m-20 -88.62 145.46 25.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 73.4 109.3 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.466 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.8 t -110.28 138.34 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 74.41 109.36 179.919 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' B' ' 35' ' ' LYS . 15.7 m-85 -125.71 134.66 51.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 74.41 111.03 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.745 ' HG3' HG22 ' B' ' 15' ' ' VAL . 8.8 tttp -132.82 152.32 51.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 63.14 109.295 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.415 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -95.18 172.06 8.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 62.41 108.316 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.3 mm-40 -120.0 8.82 11.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 70.23 110.33 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.416 HD23 ' SG ' ' B' ' 29' ' ' CYS . 4.4 tp -132.04 -69.04 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 63.11 109.317 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.404 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.8 p -66.6 -15.46 63.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 73.05 108.348 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.21 44.19 93.33 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.539 1.149 . . . . 60.03 110.973 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.494 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.3 tt0 -99.79 134.32 42.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 0.739 . . . . 61.32 110.314 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.745 HG22 ' HG3' ' B' ' 8' ' ' LYS . 47.0 t -120.89 132.72 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 63.14 109.283 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.505 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 26.7 m -139.21 162.78 27.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.511 1.132 . . . . 73.45 109.282 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.606 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.13 158.42 24.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 74.31 109.299 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.707 ' HA ' HG12 ' A' ' 16' ' ' VAL . 55.6 t -109.9 86.52 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 71.44 109.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.8 -43.66 95.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 51.03 109.303 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.491 ' O ' ' HG2' ' A' ' 14' ' ' GLN . 6.0 tp10 -138.39 104.25 5.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 75.23 110.329 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.404 ' O ' ' OE2' ' B' ' 20' ' ' GLU . 14.7 pt-20 -67.85 152.86 44.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 73.11 110.331 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.443 ' O ' ' SG ' ' A' ' 12' ' ' CYS . . . 141.32 95.41 0.25 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.108 . . . . 61.44 111.039 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . 0.581 ' HA2' ' CB ' ' A' ' 12' ' ' CYS . . . 173.1 -123.09 0.96 Allowed Glycine 0 CA--C 1.529 0.939 0 N-CA-C 111.085 -0.806 . . . . 64.2 111.085 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.39 -97.44 0.18 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.975 -0.85 . . . . 40.25 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.506 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 4.1 m -119.27 150.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.787 . . . . 72.42 110.379 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.861 HD21 HE22 ' A' ' 14' ' ' GLN . 30.2 mt -112.83 105.95 14.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.49 1.119 . . . . 63.53 109.304 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.487 HG22 ' O ' ' B' ' 31' ' ' GLU . 1.5 t -83.87 157.76 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.568 1.167 . . . . 64.05 109.327 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.44 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.2 p -164.18 136.6 4.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 73.42 108.292 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' B' ' 31' ' ' GLU . 18.3 p 47.75 66.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 64.11 108.368 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.84 29.47 0.05 OUTLIER Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.5 1.125 . . . . 61.52 111.047 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.487 ' O ' HG22 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -136.65 -160.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 75.45 110.329 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.506 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.8 OUTLIER -131.08 113.87 14.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 64.34 109.371 179.925 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.08 157.6 1.28 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.137 . . . . 74.52 111.014 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.7 t -108.6 162.34 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 61.53 109.287 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' B' ' 7' ' ' TYR . 6.0 tptt -112.22 132.96 54.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 74.22 109.263 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.466 ' HG3' HG12 ' B' ' 6' ' ' VAL . 23.5 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 73.25 110.325 179.9 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 75.8 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.333 -0.247 . . . . 64.34 110.333 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.41 19.39 32.81 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 63.3 110.997 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -97.49 151.7 19.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 0.733 . . . . 71.4 109.353 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 23.7 t -113.14 138.5 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 72.3 109.252 -179.932 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.572 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.5 m-85 -128.6 136.88 51.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.544 1.152 . . . . 74.32 111.044 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.632 ' HB2' HG22 ' A' ' 15' ' ' VAL . 69.7 tttt -120.39 159.73 24.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 72.45 109.263 -179.923 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.425 ' N ' ' HG2' ' A' ' 8' ' ' LYS . 44.3 t -98.81 128.98 45.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 70.12 108.292 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HA ' ' OE1' ' A' ' 10' ' ' GLU . 13.0 mm-40 -87.88 34.98 0.72 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 75.44 110.226 -179.913 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.625 HD12 ' HB2' ' A' ' 29' ' ' CYS . 34.2 mt -138.15 -77.63 0.37 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 64.52 109.33 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.2 p -70.19 -47.73 60.26 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 74.11 108.264 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.7 38.54 2.03 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.582 1.177 . . . . 72.43 110.953 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.443 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 7.3 tt0 -96.46 139.18 32.96 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.549 0.793 . . . . 72.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' A' ' 8' ' ' LYS . 91.5 t -117.83 136.07 56.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.587 1.179 . . . . 74.23 109.277 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.524 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.5 m -142.5 163.15 18.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 61.13 109.329 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.48 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.2 tttt -112.64 164.27 13.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.508 1.13 . . . . 61.44 109.295 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.533 ' HA ' HG12 ' B' ' 16' ' ' VAL . 78.4 t -112.53 87.84 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.463 1.102 . . . . 62.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.8 -40.85 79.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 64.35 109.237 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.405 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.8 tp10 -141.59 126.88 18.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 51.5 110.246 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 63.3 mt-10 -65.95 157.97 29.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 72.32 110.297 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -144.04 165.42 27.34 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.518 1.136 . . . . 65.24 111.024 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.78 44.19 3.33 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.079 -0.808 . . . . 61.24 111.079 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -151.94 170.77 31.34 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.992 -0.843 . . . . 73.33 110.992 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.9 m -110.09 138.6 46.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.779 . . . . 75.44 110.498 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 21.6 mt -74.56 109.38 7.99 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.496 1.122 . . . . 71.34 109.355 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 41.2 t -106.11 144.78 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.423 1.077 . . . . 74.41 109.327 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.2 t -156.4 125.98 6.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 72.45 108.267 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.625 ' HB2' HD12 ' A' ' 11' ' ' LEU . 40.9 m 58.16 48.73 12.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 43.3 108.237 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.3 25.84 8.75 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.52 1.138 . . . . 61.12 111.026 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.444 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 32.5 tt0 -127.32 154.79 44.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 0.767 . . . . 73.3 110.293 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.444 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 6.4 p30 -86.69 101.22 13.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 72.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.3 mtp -38.75 134.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 74.42 111.045 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 6.6 t -89.95 163.5 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 74.53 109.265 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.572 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.94 136.05 49.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 65.11 109.321 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.485 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 9.1 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 75.14 110.266 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.969 0 N-CA-C 111.045 -0.822 . . . . 74.43 111.045 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 45.5 m-20 -83.92 149.13 26.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 74.43 109.343 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.4 t -119.15 137.85 51.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 65.01 109.27 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 8.6 m-85 -132.2 126.34 33.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 74.44 111.013 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.626 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -125.49 170.64 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 72.05 109.308 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.529 ' N ' ' HD3' ' B' ' 8' ' ' LYS . 4.7 t -109.92 154.92 22.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 70.32 108.306 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.4 ' OE1' ' HA ' ' B' ' 10' ' ' GLU . 68.1 mm-40 -104.36 11.85 34.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 75.12 110.235 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.599 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.5 tp -132.67 -70.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.4 1.062 . . . . 64.41 109.309 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.468 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 16.8 p -66.53 -12.55 58.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 74.52 108.263 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.74 45.74 77.9 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.474 1.109 . . . . 74.24 110.971 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.626 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -97.57 143.01 28.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 73.33 110.212 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.435 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 49.1 t -121.8 134.16 65.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.494 1.121 . . . . 74.24 109.253 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.608 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.7 m -143.87 163.01 15.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 73.42 109.318 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.494 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.3 OUTLIER -117.12 167.54 11.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 52.33 109.295 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.524 ' HA ' HG12 ' A' ' 16' ' ' VAL . 64.8 t -110.3 87.59 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 75.41 109.304 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.466 ' CB ' HG12 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -65.62 -41.35 92.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 73.43 109.309 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 65.8 mt-10 -142.94 122.1 12.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 72.43 110.283 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.9 pt-20 -62.52 156.02 24.13 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 64.44 110.238 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.98 -145.65 4.63 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 74.24 111.049 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -147.48 49.54 0.61 Allowed Glycine 0 CA--C 1.531 1.047 0 N-CA-C 111.02 -0.832 . . . . 73.21 111.02 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.6 -167.62 13.85 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.022 -0.831 . . . . 45.41 111.022 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -113.49 147.92 36.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 72.35 110.384 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 96.6 mt -98.06 89.18 4.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.53 109.378 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 17.7 t -81.37 156.78 4.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 72.41 109.268 -179.915 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.438 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 8.1 p -174.28 127.21 0.35 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.45 1.094 . . . . 42.11 108.352 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.599 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.3 p 48.4 66.55 1.04 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 61.12 108.337 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.42 32.55 0.05 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.472 1.108 . . . . 61.31 110.968 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' B' ' 29' ' ' CYS . 28.1 tt0 -143.19 131.86 22.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 0.718 . . . . 71.15 110.332 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -77.27 99.47 5.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 72.4 109.329 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.608 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -39.04 124.19 1.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 74.14 111.017 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -77.79 160.27 4.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 73.31 109.25 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.43 147.31 38.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 63.14 109.308 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.516 ' NE2' ' HG3' ' B' ' 8' ' ' LYS . 5.4 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 75.33 110.325 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.308 -0.256 . . . . 63.54 110.308 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.62 23.04 48.4 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.51 1.131 . . . . 74.14 110.955 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.0 m-20 -96.98 148.28 23.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 60.32 109.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.45 HG12 ' HG3' ' A' ' 36' ' ' GLN . 3.1 t -113.45 136.23 50.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 73.15 109.339 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.553 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.8 m-85 -125.59 148.09 49.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 75.22 111.03 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.498 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 77.9 tttt -133.74 147.48 51.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 73.24 109.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 7.5 t -79.46 156.32 27.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 50.05 108.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.412 ' CG ' HG21 ' A' ' 34' ' ' VAL . 6.2 mm-40 -104.17 25.23 10.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 72.23 110.343 179.917 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.512 HD23 ' CB ' ' A' ' 29' ' ' CYS . 4.7 tp -149.32 -72.16 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 64.44 109.315 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.448 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.3 p -69.42 -10.76 59.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 71.33 108.253 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.08 43.15 73.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.447 1.092 . . . . 61.05 111.001 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.593 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.3 OUTLIER -92.42 128.01 38.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 75.04 110.225 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.47 HG23 ' HB2' ' B' ' 20' ' ' GLU . 15.6 t -103.02 137.82 29.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 52.0 109.332 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.614 HG11 HD21 ' B' ' 26' ' ' LEU . 5.3 m -144.29 163.79 14.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 75.35 109.326 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.527 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 3.7 tttt -116.69 156.99 26.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 74.1 109.281 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.601 HG22 HD11 ' A' ' 26' ' ' LEU . 63.1 t -108.91 89.01 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 62.34 109.284 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.449 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -73.27 -41.21 63.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 62.12 109.292 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.402 ' O ' ' HG3' ' B' ' 14' ' ' GLN . 21.3 mt-10 -138.84 127.91 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 63.03 110.327 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 48.4 mt-10 -76.06 157.66 32.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.562 1.164 . . . . 74.51 110.273 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.99 178.28 20.82 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.495 1.122 . . . . 45.43 110.913 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.97 43.86 3.29 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.072 -0.811 . . . . 65.44 111.072 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.37 153.9 24.45 Favored Glycine 0 CA--C 1.53 1.001 0 N-CA-C 111.0 -0.84 . . . . 74.41 111.0 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.1 t -89.21 154.53 20.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 0.743 . . . . 74.31 110.402 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.601 HD11 HG22 ' A' ' 18' ' ' VAL . 34.5 mt -78.36 111.01 13.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 62.02 109.292 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.481 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 40.0 t -105.25 146.67 12.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 60.11 109.302 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.468 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 15.2 t -157.38 127.15 6.14 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.575 1.172 . . . . 74.31 108.263 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.512 ' CB ' HD23 ' A' ' 11' ' ' LEU . 32.6 m 57.33 54.56 6.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 73.15 108.27 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.57 23.43 1.36 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.524 1.14 . . . . 71.14 110.989 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 39.1 tt0 -124.61 163.65 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 75.32 110.265 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.495 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 6.3 p-10 -95.52 99.82 11.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 61.32 109.313 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.512 ' CE ' HG21 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -37.43 140.82 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 72.23 111.005 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.412 HG21 ' CG ' ' A' ' 10' ' ' GLU . 3.1 t -94.66 162.91 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 62.43 109.321 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.553 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.3 133.12 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 65.51 109.261 -179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.45 ' HG3' HG12 ' A' ' 6' ' ' VAL . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 75.35 110.331 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 N-CA-C 111.01 -0.836 . . . . 62.24 111.01 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -90.15 155.17 19.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 74.44 109.263 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.476 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -123.94 136.08 61.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 61.52 109.256 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.549 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 9.8 m-85 -127.18 127.98 45.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 74.13 110.964 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.596 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 14.4 tttt -121.86 163.1 19.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 65.12 109.314 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.428 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 5.3 t -100.05 173.6 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 74.54 108.309 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 74.5 mm-40 -120.99 7.68 10.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 63.54 110.294 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.0 OUTLIER -134.17 -66.15 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 73.25 109.282 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 13.4 p -70.08 -9.93 57.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.436 1.085 . . . . 41.4 108.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 50.35 47.88 42.29 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.484 1.115 . . . . 50.45 110.922 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.596 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -98.49 141.0 31.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.568 0.805 . . . . 65.1 110.3 179.924 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.438 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 52.0 t -121.89 132.19 71.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 71.2 109.35 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.537 HG21 ' CE ' ' B' ' 33' ' ' MET . 27.2 m -141.88 163.85 19.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.472 1.108 . . . . 73.53 109.275 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.531 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.2 ttmt -119.03 161.39 20.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 72.41 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.497 ' HA ' HG12 ' A' ' 16' ' ' VAL . 73.0 t -106.35 87.68 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 63.41 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.07 -43.13 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 72.2 109.277 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.47 ' HB2' HG23 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -140.3 115.84 10.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 1.115 . . . . 64.21 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -65.47 159.29 24.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 74.31 110.347 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -159.5 -167.13 19.72 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.512 1.132 . . . . 30.53 110.999 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -109.04 52.37 0.65 Allowed Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.041 -0.823 . . . . 64.41 111.041 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -134.5 -165.99 11.06 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 110.956 -0.858 . . . . 75.24 110.956 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 24.0 m -128.58 149.44 50.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 61.12 110.418 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.614 HD21 HG11 ' A' ' 16' ' ' VAL . 66.1 mt -94.09 80.31 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 70.43 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.481 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 38.4 t -81.7 153.87 4.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 51.05 109.301 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.441 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 10.4 p -172.37 126.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 75.54 108.32 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.523 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.6 p 48.71 66.23 1.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 60.4 108.343 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.08 31.5 0.06 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.566 1.166 . . . . 74.42 111.006 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' B' ' 29' ' ' CYS . 21.7 tt0 -139.02 142.17 38.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 0.819 . . . . 73.44 110.27 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' B' ' 33' ' ' MET . 69.7 m-20 -84.22 95.88 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.21 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.537 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.56 122.03 0.76 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.136 . . . . 72.22 110.97 -179.936 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -73.64 162.53 4.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 75.34 109.273 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.43 139.9 45.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 63.01 109.291 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.476 ' HG3' HG12 ' B' ' 6' ' ' VAL . 17.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 74.12 110.299 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.408 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 17.7 tt0 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.276 -0.268 . . . . 75.34 110.276 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.408 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 87.66 9.43 71.87 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.468 1.105 . . . . 22.41 111.036 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -105.1 153.62 21.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 65.3 109.272 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.524 HG22 ' HG3' ' A' ' 17' ' ' LYS . 41.0 t -114.56 140.12 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 64.31 109.349 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.589 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 4.9 m-85 -127.29 132.41 50.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 62.11 111.04 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.693 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.2 tttt -108.5 160.16 16.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 73.44 109.264 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.412 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.8 t -81.54 -23.97 36.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 72.25 108.244 -179.922 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.471 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 59.8 mm-40 62.01 11.76 4.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 71.33 110.332 -179.975 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.43 HD11 ' HG3' ' A' ' 31' ' ' GLU . 14.1 mt -130.65 -85.28 0.52 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.133 . . . . 62.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.6 p -57.57 -37.19 72.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.528 1.143 . . . . 64.1 108.33 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.29 33.38 3.68 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 65.13 110.966 179.928 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -95.44 135.97 36.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 0.801 . . . . 71.12 110.305 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.693 HG22 ' HG3' ' A' ' 8' ' ' LYS . 87.5 t -121.53 133.4 68.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 74.23 109.278 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.583 HG12 ' HA ' ' B' ' 18' ' ' VAL . 11.7 m -137.59 162.9 31.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 73.14 109.294 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.524 ' HG3' HG22 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -111.12 168.92 9.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 61.43 109.294 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.469 ' HA ' HG12 ' B' ' 16' ' ' VAL . 79.0 t -109.23 92.25 2.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 71.43 109.362 179.921 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -41.48 72.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 62.14 109.322 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -145.53 121.17 10.46 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 75.42 110.293 -179.929 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -47.38 156.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 75.43 110.296 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.37 -173.11 13.15 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.574 1.172 . . . . 73.42 110.993 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.04 -37.63 2.88 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.01 -0.836 . . . . 53.32 111.01 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -85.98 -169.8 46.33 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.982 -0.847 . . . . 52.34 110.982 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -117.36 142.8 46.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 0.746 . . . . 70.05 110.35 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.766 HD21 ' OE1' ' B' ' 14' ' ' GLN . 12.3 mt -68.79 122.99 19.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 72.31 109.253 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.436 ' CG1' ' HB ' ' B' ' 27' ' ' VAL . 3.5 t -115.33 149.52 17.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 72.34 109.334 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 19.5 t -165.4 128.57 2.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 71.32 108.269 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.0 m 61.12 42.77 11.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 54.05 108.371 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.87 25.64 38.04 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.498 1.123 . . . . 41.54 111.003 -179.912 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.43 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -128.33 153.25 47.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 0.741 . . . . 72.33 110.303 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.21 99.9 11.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 73.22 109.327 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.511 ' HE1' HG21 ' A' ' 16' ' ' VAL . 6.3 mtp -38.7 131.56 1.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 71.34 110.97 -179.906 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.471 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.43 160.77 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.153 . . . . 51.33 109.303 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.589 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -104.46 145.6 30.05 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 74.23 109.342 179.928 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.406 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 16.8 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 75.45 110.277 -179.955 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.42 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.04 0 N-CA-C 111.042 -0.823 . . . . 72.4 111.042 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -85.12 155.31 21.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 0.772 . . . . 64.21 109.316 179.951 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.725 HG12 ' HG3' ' B' ' 36' ' ' GLN . 11.7 t -125.13 138.82 53.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 73.54 109.312 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.611 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.0 m-85 -130.64 131.5 44.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.085 . . . . 65.22 111.005 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.792 ' HG3' HG22 ' B' ' 15' ' ' VAL . 10.0 ttpt -130.3 157.45 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.436 1.085 . . . . 74.41 109.336 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 14.4 t -101.19 169.18 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 64.53 108.284 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -112.24 -6.19 14.11 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 61.33 110.274 -179.964 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 1.034 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -110.23 -72.07 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 74.2 109.29 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.5 p -65.3 -20.41 66.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 72.11 108.251 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.81 31.54 78.59 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.559 1.162 . . . . 62.15 110.926 179.937 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.766 ' OE1' HD21 ' A' ' 26' ' ' LEU . 2.2 tt0 -87.48 136.6 32.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.547 0.792 . . . . 74.35 110.339 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.792 HG22 ' HG3' ' B' ' 8' ' ' LYS . 21.6 t -118.36 139.38 45.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 64.45 109.294 -179.954 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.494 HG13 ' OE1' ' B' ' 14' ' ' GLN . 15.9 m -147.05 161.68 8.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 63.44 109.293 179.979 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.524 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -110.86 162.87 14.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 53.52 109.316 179.983 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.583 ' HA ' HG12 ' A' ' 16' ' ' VAL . 73.5 t -106.84 85.68 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 72.15 109.265 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.04 -40.85 87.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 51.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 37.4 mt-10 -144.98 122.19 11.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.449 1.093 . . . . 72.54 110.31 -179.92 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -66.44 157.72 31.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 75.14 110.312 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.27 -133.92 3.43 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.435 1.084 . . . . 73.05 111.014 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -157.96 44.76 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.021 -0.832 . . . . 71.43 111.021 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.03 -151.65 5.52 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.048 -0.821 . . . . 73.22 111.048 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.5 ' CG2' ' OD2' ' B' ' 32' ' ' ASP . 3.0 m -126.65 151.38 48.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.568 0.804 . . . . 44.32 110.468 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 60.4 mt -102.67 89.78 3.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 71.44 109.301 -179.96 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.437 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.3 t -82.18 159.81 3.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 70.03 109.345 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.437 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 23.9 p -172.53 137.94 0.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 63.25 108.239 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 1.034 ' SG ' HD12 ' B' ' 11' ' ' LEU . 29.6 p 45.84 65.28 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 50.15 108.302 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.21 38.39 0.36 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 74.0 111.06 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -145.57 -164.92 2.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 0.768 . . . . 52.45 110.227 -179.949 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.5 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 0.2 OUTLIER -127.38 106.13 8.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 74.42 109.281 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.502 ' HE3' ' HB3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -43.2 148.44 0.29 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 73.22 111.011 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -97.56 162.45 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 63.03 109.292 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.611 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.65 149.67 29.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 75.41 109.325 179.964 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.725 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.9 mm-40 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.607 1.192 . . . . 63.15 110.375 179.906 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.348 -0.241 . . . . 71.02 110.348 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.58 8.09 38.26 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.455 1.097 . . . . 74.32 110.93 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -104.53 147.24 27.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 0.791 . . . . 75.13 109.313 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.439 HG12 ' HG3' ' A' ' 36' ' ' GLN . 17.7 t -109.99 146.92 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.153 . . . . 72.43 109.289 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.548 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -133.75 130.86 38.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 71.12 110.997 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.75 ' HG3' HG22 ' A' ' 15' ' ' VAL . 63.3 tttt -107.33 161.05 15.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 50.31 109.307 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.404 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 41.7 t -81.25 -25.74 36.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 75.33 108.282 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.468 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 14.1 mm-40 64.59 9.52 5.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 71.14 110.268 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.404 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 33.2 mt -129.75 -87.25 0.52 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.521 1.138 . . . . 54.44 109.294 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.7 p -56.88 -33.91 67.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.147 . . . . 72.31 108.296 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.412 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 102.13 36.33 3.67 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.499 1.125 . . . . 65.51 110.993 179.968 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.478 ' NE2' HD21 ' B' ' 26' ' ' LEU . 7.9 tt0 -93.09 132.59 37.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.401 0.706 . . . . 61.42 110.359 179.935 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.75 HG22 ' HG3' ' A' ' 8' ' ' LYS . 17.9 t -120.94 127.03 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 70.04 109.28 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.722 HG12 ' HA ' ' B' ' 18' ' ' VAL . 21.5 m -137.38 164.28 29.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 75.11 109.331 179.956 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.9 OUTLIER -116.62 159.94 21.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 71.53 109.34 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.505 ' HA ' HG12 ' B' ' 16' ' ' VAL . 42.9 t -106.2 86.17 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 73.25 109.325 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.01 -41.26 99.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 73.02 109.286 -179.932 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.3 116.31 8.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 73.32 110.288 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -65.16 150.66 47.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 72.33 110.314 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.95 -166.34 10.67 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.431 1.082 . . . . 53.45 111.059 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.44 40.87 2.3 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 110.937 -0.865 . . . . 71.34 110.937 -179.938 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.54 142.75 10.25 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 110.978 -0.849 . . . . 72.22 110.978 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.4 t -87.52 139.53 30.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 0.769 . . . . 53.15 110.358 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.754 HD21 ' NE2' ' B' ' 14' ' ' GLN . 5.7 mt -80.41 123.98 28.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 64.3 109.329 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -118.03 154.26 20.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 75.03 109.335 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.2 t -160.06 131.08 5.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 74.42 108.318 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 75.2 m 59.99 41.11 17.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 63.41 108.3 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.54 26.6 57.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.548 1.155 . . . . 73.41 111.06 -179.912 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.482 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 26.8 tt0 -128.74 161.46 29.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 0.761 . . . . 73.54 110.283 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.482 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 3.0 p-10 -89.65 104.71 17.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 34.35 109.307 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.57 ' HE1' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -42.88 135.33 3.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 73.45 110.979 179.954 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.468 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.6 t -91.59 164.22 2.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 65.32 109.231 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.548 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.82 141.65 39.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 61.24 109.218 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.44 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.8 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 73.43 110.343 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 110.954 -0.858 . . . . 71.41 110.954 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -79.4 156.46 27.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 0.751 . . . . 75.1 109.245 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.41 HG12 ' HB2' ' B' ' 36' ' ' GLN . 1.0 OUTLIER -126.96 147.52 31.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 75.44 109.299 -179.986 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.547 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -135.46 128.22 31.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 63.02 111.058 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.904 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.6 OUTLIER -123.95 148.51 46.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.454 1.096 . . . . 75.45 109.31 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.412 ' O ' ' HD2' ' B' ' 8' ' ' LYS . 12.6 t -92.5 170.09 10.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 55.33 108.265 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 -113.65 -3.56 13.57 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.495 1.122 . . . . 71.3 110.372 179.924 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 1.008 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -118.06 -73.94 0.62 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 63.24 109.326 179.935 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 30.4 p -64.41 -14.75 58.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 63.31 108.296 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.66 38.95 59.86 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.581 1.176 . . . . 64.25 111.015 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.754 ' NE2' HD21 ' A' ' 26' ' ' LEU . 3.4 tt0 -86.9 141.54 28.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 0.788 . . . . 75.55 110.32 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.904 HG22 ' CG ' ' B' ' 8' ' ' LYS . 23.3 t -116.04 131.95 66.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 73.43 109.315 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.805 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.6 m -143.36 164.61 15.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 72.34 109.277 179.944 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.604 ' HG2' ' N ' ' B' ' 18' ' ' VAL . 7.9 tttp -124.52 156.01 38.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 75.33 109.241 -179.944 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.722 ' HA ' HG12 ' A' ' 16' ' ' VAL . 64.6 t -100.38 83.77 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.582 1.176 . . . . 70.34 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tt -59.03 -45.79 89.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 74.21 109.19 -179.915 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.412 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -138.15 126.5 23.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 65.35 110.309 -179.984 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.401 ' O ' ' O ' ' B' ' 20' ' ' GLU . 4.2 mt-10 -42.43 165.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 74.12 110.252 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.438 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -159.99 137.41 5.05 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.484 1.115 . . . . 53.12 111.024 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.58 46.81 3.52 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.97 -0.852 . . . . 72.34 110.97 -179.957 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -141.12 -153.28 5.92 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.017 -0.833 . . . . 53.45 111.017 179.965 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.449 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 8.8 m -128.67 153.15 47.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 0.788 . . . . 74.32 110.381 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.478 HD21 ' NE2' ' A' ' 14' ' ' GLN . 66.4 mt -105.23 83.25 1.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 73.1 109.341 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.411 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.3 t -79.48 156.77 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 61.02 109.321 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.44 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.1 p -168.97 135.85 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 64.34 108.345 -179.925 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 1.008 ' SG ' HD12 ' B' ' 11' ' ' LEU . 19.8 p 47.49 64.06 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 62.12 108.28 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 39.78 36.03 0.7 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.456 1.097 . . . . 64.22 111.028 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.564 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -143.11 -164.79 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 0.804 . . . . 71.32 110.283 -179.98 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.7 OUTLIER -129.68 103.7 7.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 74.34 109.271 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.805 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.43 142.06 1.22 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 65.32 110.959 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -89.54 162.27 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 65.04 109.299 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.547 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -106.6 125.64 51.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.093 . . . . 74.21 109.315 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.436 ' CD ' ' HB2' ' B' ' 8' ' ' LYS . 23.6 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.549 1.156 . . . . 72.25 110.304 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 61.3 tt0 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.322 -0.251 . . . . 74.34 110.322 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.95 -0.52 60.65 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.459 1.099 . . . . 74.43 111.057 -179.94 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -97.29 152.3 19.02 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 72.51 109.311 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.6 t -117.61 146.68 21.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 60.33 109.308 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.584 ' O ' ' HE1' ' A' ' 33' ' ' MET . 6.3 m-85 -127.56 140.23 52.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.416 1.072 . . . . 73.3 110.999 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG3' HG22 ' A' ' 15' ' ' VAL . 66.2 tttt -120.11 129.45 54.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 62.33 109.38 179.933 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.438 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 54.1 t -50.94 -32.31 20.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 65.13 108.295 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.438 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.1 mm-40 69.45 6.02 5.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 75.42 110.298 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.514 HD11 ' OE1' ' A' ' 31' ' ' GLU . 28.6 mt -123.37 -82.42 0.65 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.602 1.189 . . . . 63.31 109.252 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.0 p -58.94 -43.9 91.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 71.33 108.301 -179.959 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.86 27.49 3.22 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.564 1.165 . . . . 65.51 110.978 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.484 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.7 tt0 -90.8 136.57 32.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 0.79 . . . . 75.02 110.293 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.626 HG22 ' HG3' ' A' ' 8' ' ' LYS . 87.0 t -123.82 132.86 70.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 72.53 109.342 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.613 HG22 ' HE1' ' A' ' 33' ' ' MET . 16.3 m -137.46 163.44 31.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 72.13 109.321 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.608 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -115.47 152.21 33.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 74.41 109.341 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.77 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.9 t -96.15 88.38 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 65.55 109.286 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.588 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 5.8 tp -68.65 -42.17 78.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 75.23 109.336 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -149.98 107.23 3.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 74.2 110.339 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -68.15 151.62 46.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 75.3 110.316 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.42 -158.23 7.5 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.538 1.149 . . . . 62.13 110.934 -179.889 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.72 52.66 1.48 Allowed Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.024 -0.83 . . . . 51.31 111.024 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.23 171.31 31.52 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.005 -0.838 . . . . 71.52 111.005 179.973 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -121.27 142.86 49.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.469 0.746 . . . . 60.51 110.395 -179.996 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mt -76.28 113.52 13.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 65.1 109.321 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -113.2 142.32 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 54.22 109.293 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.7 t -159.6 127.23 4.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 44.33 108.275 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.414 ' C ' ' N ' ' A' ' 31' ' ' GLU . 51.6 m 56.64 56.59 5.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 72.15 108.232 179.947 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 43.29 25.66 0.47 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.556 1.16 . . . . 75.51 110.972 179.892 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.514 ' OE1' HD11 ' A' ' 11' ' ' LEU . 12.2 tt0 -128.04 146.37 50.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 0.749 . . . . 72.02 110.317 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 33' ' ' MET . 0.6 OUTLIER -80.97 98.54 7.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 74.41 109.316 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.613 ' HE1' HG22 ' A' ' 16' ' ' VAL . 9.6 mtp -31.14 126.43 0.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 75.03 110.963 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.427 HG21 ' HG3' ' A' ' 10' ' ' GLU . 10.1 t -79.61 163.06 3.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 73.23 109.278 -179.984 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.569 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.66 135.6 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 73.43 109.304 -179.959 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.3 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 73.04 110.31 -179.97 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 111.011 -0.836 . . . . 72.43 111.011 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -88.79 161.27 16.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 0.762 . . . . 62.23 109.315 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.446 HG12 ' HG3' ' B' ' 36' ' ' GLN . 5.1 t -123.18 136.98 58.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.573 1.171 . . . . 60.11 109.345 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.62 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.7 m-85 -122.65 135.64 54.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 74.33 111.007 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.918 ' HB2' HG22 ' B' ' 15' ' ' VAL . 1.5 tttt -131.96 154.16 49.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.581 1.176 . . . . 64.52 109.326 179.911 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 36.5 t -104.12 167.61 9.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 61.32 108.304 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 79.2 mm-40 -108.3 -20.88 12.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 72.42 110.264 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.873 HD12 ' SG ' ' B' ' 29' ' ' CYS . 1.0 OUTLIER -90.52 -76.78 0.42 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 70.2 109.308 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 8.5 p -63.88 -28.35 69.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 54.42 108.353 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.79 28.53 70.61 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.488 1.118 . . . . 52.23 111.015 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.492 ' HG2' ' N ' ' B' ' 15' ' ' VAL . 0.9 OUTLIER -83.38 140.85 32.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 52.21 110.315 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.918 HG22 ' HB2' ' B' ' 8' ' ' LYS . 96.9 t -123.56 135.43 63.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 51.41 109.343 179.974 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.77 HG12 ' HA ' ' A' ' 18' ' ' VAL . 14.2 m -141.71 165.52 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 33.2 109.219 -179.944 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.544 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.1 ttmt -112.35 160.08 18.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 71.53 109.272 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.582 ' HA ' HG12 ' A' ' 16' ' ' VAL . 77.6 t -105.54 85.58 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 61.32 109.264 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.42 -41.64 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 50.33 109.302 179.956 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.409 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 2.5 tp10 -136.88 118.75 15.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 63.45 110.235 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 80.4 mt-10 -43.19 157.18 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 63.14 110.29 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.484 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.15 -162.85 11.29 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.449 1.093 . . . . 75.42 111.036 -179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.14 -43.83 0.11 Allowed Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.979 -0.848 . . . . 72.45 110.979 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.93 -147.73 0.65 Allowed Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.979 -0.848 . . . . 22.44 110.979 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.615 HG21 ' OD2' ' B' ' 32' ' ' ASP . 1.8 m -123.94 148.98 46.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 0.784 . . . . 62.54 110.378 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 43.6 mt -94.8 87.17 4.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 73.23 109.289 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.409 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.1 t -79.84 158.47 4.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 75.34 109.265 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.441 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 16.5 p -169.65 137.26 1.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 75.3 108.357 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.873 ' SG ' HD12 ' B' ' 11' ' ' LEU . 21.9 p 46.78 65.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 75.54 108.293 -179.965 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.0 32.44 0.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.517 1.136 . . . . 72.21 111.045 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.687 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -139.84 -161.18 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 64.34 110.313 -179.926 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.615 ' OD2' HG21 ' B' ' 25' ' ' THR . 2.9 t0 -131.52 107.01 8.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 55.22 109.255 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.508 ' HE2' ' HB3' ' B' ' 33' ' ' MET . 0.4 OUTLIER -40.08 158.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 65.21 111.006 179.919 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.2 t -106.68 156.54 7.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 53.32 109.28 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.62 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.79 141.6 42.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 53.41 109.267 -179.997 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.446 ' HG3' HG12 ' B' ' 6' ' ' VAL . 15.6 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 70.52 110.316 -179.997 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.447 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 34.1 tt0 . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 110.232 -0.284 . . . . 70.3 110.232 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.447 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.15 4.21 66.9 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.491 1.119 . . . . 73.11 110.969 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -96.48 151.36 19.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 0.75 . . . . 60.54 109.287 -179.945 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.89 145.66 22.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.442 1.089 . . . . 74.22 109.291 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.805 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -130.91 126.87 37.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 74.4 111.043 179.97 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.795 ' HG3' HG22 ' A' ' 15' ' ' VAL . 56.8 tttt -111.14 138.74 47.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 71.44 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.418 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 52.6 t -59.17 -28.76 66.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.532 1.145 . . . . 64.35 108.331 179.931 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 10.6 mm-40 66.3 7.01 4.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 74.52 110.268 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.521 HD11 ' OE1' ' A' ' 31' ' ' GLU . 26.8 mt -125.2 -84.8 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 65.43 109.288 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.0 p -57.6 -39.99 78.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 75.31 108.321 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.24 29.16 3.55 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.483 1.114 . . . . 64.01 110.923 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -88.08 131.78 34.54 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 0.735 . . . . 71.31 110.254 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.795 HG22 ' HG3' ' A' ' 8' ' ' LYS . 68.1 t -120.01 128.99 75.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.506 1.129 . . . . 73.5 109.239 -179.963 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.712 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.5 m -137.91 163.67 29.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 75.52 109.317 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.584 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 9.6 tttt -116.79 151.36 36.65 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.521 1.138 . . . . 73.31 109.284 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.804 ' HA ' HG12 ' B' ' 16' ' ' VAL . 44.2 t -97.45 86.89 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 74.35 109.324 179.96 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.472 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -68.43 -42.28 79.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 64.53 109.334 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -138.74 106.69 5.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 71.14 110.29 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -60.67 147.72 41.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 74.14 110.235 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.11 -147.39 7.04 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 65.15 111.023 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.22 -49.03 0.95 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 111.001 -0.839 . . . . 43.31 111.001 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.95 162.44 52.8 Favored Glycine 0 CA--C 1.529 0.944 0 N-CA-C 111.077 -0.809 . . . . 71.41 111.077 179.922 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.3 t -96.96 152.32 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 0.735 . . . . 71.12 110.402 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 1.0 OUTLIER -81.0 125.52 30.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 1.066 . . . . 73.14 109.316 179.928 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.5 t -115.51 149.15 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 75.1 109.276 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.6 t -157.36 130.32 7.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 73.11 108.252 -179.968 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.7 m 57.46 47.16 16.81 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 72.21 108.317 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 51.12 30.03 22.8 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.544 1.152 . . . . 73.22 110.985 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.521 ' OE1' HD11 ' A' ' 11' ' ' LEU . 13.9 tt0 -132.56 152.36 51.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 0.799 . . . . 61.12 110.302 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -81.8 103.26 11.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 75.33 109.376 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.606 ' HE3' HG22 ' A' ' 16' ' ' VAL . 35.6 mtp -42.4 126.26 3.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.499 1.124 . . . . 73.21 110.953 -179.944 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.415 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 4.7 t -85.24 164.73 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 74.41 109.276 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.805 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -124.43 140.33 53.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 75.53 109.328 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.131 . . . . 73.32 110.348 179.954 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 111.037 -0.825 . . . . 65.42 111.037 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -87.87 146.63 25.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 61.22 109.326 179.967 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.96 138.34 48.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 65.32 109.255 -179.944 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 7.3 m-85 -126.03 142.74 51.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 70.02 111.043 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.658 ' HD3' ' O ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -138.3 150.3 46.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 72.14 109.301 -179.974 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.658 ' O ' ' HD3' ' B' ' 8' ' ' LYS . 15.3 t -97.07 158.45 15.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 70.33 108.333 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -108.87 13.52 24.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 74.14 110.34 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.687 HD23 ' SG ' ' B' ' 29' ' ' CYS . 6.7 tp -131.71 -72.74 0.53 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 75.44 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.41 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 25.4 p -66.82 -18.43 65.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 72.43 108.336 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.41 44.69 97.71 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.115 . . . . 72.03 110.968 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.468 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.2 tt0 -99.92 134.27 43.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 0.737 . . . . 73.11 110.267 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.529 HG22 ' HB2' ' B' ' 8' ' ' LYS . 13.5 t -121.14 130.9 74.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 52.23 109.276 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 1.098 HG22 ' HE3' ' B' ' 33' ' ' MET . 27.3 m -140.7 163.85 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 72.41 109.329 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -111.35 158.45 19.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 51.43 109.336 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.712 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.2 t -109.01 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.45 1.094 . . . . 62.25 109.309 179.941 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.0 -41.49 86.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.407 1.067 . . . . 74.04 109.29 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.85 119.77 13.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 74.32 110.252 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -64.65 157.8 26.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 75.14 110.232 -179.948 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -152.95 160.65 29.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 70.33 111.033 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.06 53.63 4.49 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.969 -0.852 . . . . 72.11 110.969 -179.945 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -136.24 -164.22 10.16 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.959 -0.856 . . . . 73.43 110.959 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -123.06 149.5 44.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 0.757 . . . . 72.41 110.492 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 26.1 mt -101.1 76.76 1.76 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 70.14 109.363 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -80.93 154.33 4.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.526 1.141 . . . . 44.11 109.192 -179.922 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.545 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 16.6 p -165.36 137.35 4.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 44.45 108.305 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.687 ' SG ' HD23 ' B' ' 11' ' ' LEU . 23.4 p 46.41 67.69 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 1.08 . . . . 72.32 108.335 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.417 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.11 34.46 0.08 OUTLIER Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.504 1.128 . . . . 62.05 111.023 -179.916 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.49 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.9 -161.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 0.727 . . . . 72.32 110.283 179.945 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 26.9 t70 -133.38 106.32 7.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.569 1.168 . . . . 70.25 109.299 -179.941 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 1.098 ' HE3' HG22 ' B' ' 16' ' ' VAL . 0.8 OUTLIER -45.32 163.06 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 74.25 111.014 179.991 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 4.4 t -109.74 164.03 6.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 63.24 109.302 179.899 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -116.31 135.81 53.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 73.12 109.287 179.992 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.457 ' NE2' ' H ' ' B' ' 8' ' ' LYS . 2.9 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 71.12 110.364 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.415 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 66.5 tt0 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.313 -0.254 . . . . 63.43 110.313 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.415 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 89.8 0.58 78.19 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.474 1.109 . . . . 73.22 110.964 179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -98.01 148.58 23.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 0.744 . . . . 55.32 109.321 179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.444 HG13 ' O ' ' A' ' 16' ' ' VAL . 27.4 t -113.06 142.63 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 70.43 109.308 -179.995 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 8.8 m-85 -126.11 138.43 53.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 75.21 110.968 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.6 ' HG3' HG22 ' A' ' 15' ' ' VAL . 2.6 tttt -113.48 156.43 23.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 64.05 109.365 179.921 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.8 t -78.53 -23.81 46.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.068 . . . . 54.24 108.303 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 61.94 10.94 3.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.108 . . . . 63.12 110.258 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 36.6 mt -131.24 -85.76 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 74.3 109.35 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -60.76 -28.09 68.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 72.12 108.271 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.8 34.15 5.84 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.481 1.113 . . . . 72.33 111.011 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.467 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 4.0 tt0 -87.02 133.12 33.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 51.54 110.261 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.6 HG22 ' HG3' ' A' ' 8' ' ' LYS . 50.4 t -119.97 128.46 75.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 74.21 109.261 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.4 m -138.78 164.68 25.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 74.41 109.314 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.427 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -118.0 165.01 14.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 63.43 109.306 179.953 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.505 ' HA ' HG12 ' B' ' 16' ' ' VAL . 75.9 t -109.26 89.31 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 71.41 109.342 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.407 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -70.06 -41.37 74.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 73.0 109.302 -179.951 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -144.2 104.23 4.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.595 1.184 . . . . 71.3 110.289 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -62.01 148.26 44.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 73.14 110.33 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.67 -168.28 11.34 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.447 1.092 . . . . 61.23 110.984 -179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -97.91 44.93 1.75 Allowed Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.019 -0.832 . . . . 32.14 111.019 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.1 143.68 11.91 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.943 -0.863 . . . . 74.53 110.943 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.9 t -92.42 136.4 33.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 0.792 . . . . 52.22 110.426 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.402 ' O ' ' HB2' ' A' ' 33' ' ' MET . 7.3 mt -77.75 123.97 27.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 74.5 109.289 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.4 ' HB ' ' HB ' ' B' ' 27' ' ' VAL . 2.4 t -118.43 149.95 20.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.102 . . . . 63.51 109.308 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 17.2 t -157.06 131.4 8.52 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.5 1.125 . . . . 70.22 108.34 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 74.4 m 59.16 46.06 13.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 65.33 108.275 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.35 26.59 37.51 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.52 1.137 . . . . 62.33 111.053 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 34.0 tt0 -128.67 162.03 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 0.755 . . . . 74.02 110.296 179.967 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.488 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 m-20 -92.34 100.8 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 74.02 109.326 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.577 ' CE ' HG22 ' A' ' 16' ' ' VAL . 21.4 mtp -37.35 127.92 1.03 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 71.21 110.985 -179.922 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 11.1 t -82.67 161.31 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 72.54 109.329 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 13.8 tmtt? -104.2 143.51 32.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.123 . . . . 74.31 109.263 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.439 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 16.1 mm-40 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 71.33 110.296 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.416 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.084 0 N-CA-C 110.991 -0.844 . . . . 62.44 110.991 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.649 ' O ' HG23 ' B' ' 18' ' ' VAL . 0.0 OUTLIER -105.17 128.85 53.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 0.783 . . . . 75.53 109.294 -179.994 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 19.2 t -102.57 133.06 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.32 109.27 -179.966 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.596 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.8 m-85 -121.57 133.67 55.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 73.14 111.02 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.437 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 75.2 tttt -129.89 147.05 51.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 72.53 109.328 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.464 ' CB ' ' HG ' ' B' ' 12' ' ' CYS . 5.5 t -90.27 169.57 11.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 45.34 108.263 -179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -118.48 5.18 11.72 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.085 . . . . 65.15 110.226 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 2.2 tp -128.63 -65.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 73.51 109.275 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.464 ' HG ' ' CB ' ' B' ' 9' ' ' CYS . 14.3 p -71.11 -11.42 60.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 75.24 108.264 -179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.03 48.72 45.23 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.528 1.143 . . . . 44.12 111.079 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.437 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.7 tt0 -103.89 131.12 51.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 73.52 110.362 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.402 HG22 ' HG3' ' B' ' 8' ' ' LYS . 18.3 t -113.57 134.82 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 42.44 109.274 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.707 HG21 ' HE1' ' B' ' 33' ' ' MET . 16.8 m -143.47 162.36 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.56 1.163 . . . . 64.34 109.318 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.608 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -115.78 159.14 21.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 60.15 109.212 -179.924 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' A' ' 16' ' ' VAL . 60.2 t -112.63 86.45 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 72.21 109.294 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.53 -41.56 96.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 71.21 109.289 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.404 ' O ' ' O ' ' B' ' 21' ' ' GLU . 5.6 mt-10 -136.28 125.42 24.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 73.22 110.279 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.47 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 57.0 tt0 -40.01 160.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.534 1.146 . . . . 73.4 110.334 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.47 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -136.85 138.81 10.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.47 1.106 . . . . 31.23 111.0 179.975 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.15 38.86 3.14 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.947 -0.861 . . . . 71.54 110.947 -179.953 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -147.2 -144.05 3.95 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.031 -0.828 . . . . 51.21 111.031 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -128.93 149.16 50.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 0.749 . . . . 71.31 110.375 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.464 HD21 ' OE1' ' A' ' 14' ' ' GLN . 24.9 mt -95.15 81.09 3.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 73.25 109.31 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.439 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.4 t -82.06 154.2 4.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 53.42 109.287 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.447 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.9 p -165.62 135.12 3.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 71.23 108.234 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.474 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.3 p 47.81 67.09 0.88 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.102 . . . . 71.32 108.329 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.58 31.39 0.08 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.596 1.185 . . . . 52.43 110.999 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.439 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -135.71 -162.14 1.23 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.591 0.818 . . . . 74.45 110.267 179.939 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.69 102.28 5.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 71.14 109.271 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.707 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -42.08 150.65 0.12 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 75.4 111.069 179.99 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.4 t -97.8 157.96 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.085 . . . . 74.23 109.327 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.596 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.14 140.75 43.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 55.22 109.317 179.992 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.4 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.4 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 74.0 110.279 179.993 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.439 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 37.1 tt0 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.298 -0.26 . . . . 74.53 110.298 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.07 -3.5 51.78 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.493 1.121 . . . . 70.51 111.072 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -91.3 153.38 19.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 74.23 109.267 -179.982 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -120.69 139.84 46.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 32.25 109.275 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 12.0 m-85 -124.39 136.48 54.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 71.24 110.988 -179.987 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.562 ' HG3' HG22 ' A' ' 15' ' ' VAL . 36.1 tttt -123.36 137.02 54.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 71.32 109.282 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.5 t -72.16 152.31 42.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 72.11 108.312 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.518 ' O ' HD23 ' A' ' 11' ' ' LEU . 10.2 mm-40 -105.12 15.24 27.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 71.43 110.357 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.518 HD23 ' O ' ' A' ' 10' ' ' GLU . 4.3 mt -119.87 -81.21 0.63 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 73.21 109.358 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.4 p -67.65 -53.9 24.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.568 1.167 . . . . 61.3 108.298 179.959 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.11 25.99 2.85 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.473 1.108 . . . . 50.11 110.985 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.611 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.8 OUTLIER -76.4 137.74 39.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 0.745 . . . . 71.13 110.357 179.984 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.562 HG22 ' HG3' ' A' ' 8' ' ' LYS . 37.0 t -117.66 138.28 48.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.118 . . . . 74.4 109.3 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.611 HG13 ' OE1' ' A' ' 14' ' ' GLN . 13.0 m -143.6 163.62 15.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 73.14 109.26 -179.923 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.528 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.0 ttmt -114.6 163.61 15.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.404 1.065 . . . . 72.5 109.361 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.49 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 72.4 t -106.48 88.41 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 70.43 109.278 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -69.27 -42.65 75.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 70.01 109.304 179.933 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.43 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 9.4 tp10 -138.64 126.78 22.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 51.35 110.299 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -47.86 156.04 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 65.43 110.331 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.48 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -125.14 -167.71 12.62 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.45 1.094 . . . . 54.11 110.985 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -114.02 -48.27 0.58 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.992 -0.843 . . . . 31.23 110.992 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -89.85 -172.94 45.31 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.993 -0.843 . . . . 63.11 110.993 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.7 t -97.42 150.43 21.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 0.738 . . . . 53.44 110.47 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.402 ' HB3' ' HE2' ' A' ' 33' ' ' MET . 61.6 mt -83.11 118.47 23.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 75.22 109.338 179.945 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.974 HG13 ' O ' ' A' ' 31' ' ' GLU . 45.2 t -109.86 140.76 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 63.2 109.298 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' CYS . 48.1 t -140.47 133.26 29.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 62.22 108.241 179.978 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.489 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 21.3 p 39.81 78.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 72.21 108.271 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.445 ' C ' ' O ' ' A' ' 29' ' ' CYS . . . 33.13 41.49 0.13 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.487 1.117 . . . . 72.42 111.087 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.974 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -144.21 -173.63 4.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 0.788 . . . . 74.24 110.265 -179.994 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.636 ' OD1' HG22 ' A' ' 27' ' ' VAL . 0.1 OUTLIER -126.08 117.26 22.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 70.22 109.304 -179.956 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.51 ' CE ' HG21 ' A' ' 16' ' ' VAL . 6.7 mtm -56.32 145.92 25.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 73.23 110.956 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.469 HG21 ' HG3' ' A' ' 10' ' ' GLU . 5.5 t -103.12 163.37 3.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.535 1.147 . . . . 75.12 109.279 179.963 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.19 131.25 54.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 64.11 109.301 179.938 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.425 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 22.7 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 61.12 110.307 179.975 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.99 -0.844 . . . . 64.11 110.99 . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -95.72 147.22 23.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 65.25 109.283 179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.568 HG22 ' HG3' ' B' ' 17' ' ' LYS . 8.3 t -112.68 142.22 25.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 62.33 109.27 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.594 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.2 m-85 -128.25 132.23 48.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 75.43 111.016 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.448 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 10.4 tttt -129.11 150.96 50.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.149 . . . . 62.3 109.27 -179.937 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 32.0 t -97.61 168.08 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 70.03 108.322 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 81.6 mm-40 -108.56 -18.2 13.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 72.22 110.285 -179.954 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.894 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.5 OUTLIER -95.51 -77.2 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.558 1.161 . . . . 73.3 109.234 -179.932 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.7 p -61.21 -29.86 70.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.082 . . . . 71.0 108.259 -179.974 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 71.8 27.98 69.79 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.491 1.119 . . . . 74.51 110.999 -179.935 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.48 ' HB2' ' CA ' ' A' ' 22' ' ' GLY . 1.7 tt0 -82.07 142.13 32.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 0.751 . . . . 72.02 110.377 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.444 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 41.3 t -119.29 136.6 55.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.2 109.346 -179.975 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.558 HG22 ' SD ' ' B' ' 33' ' ' MET . 18.8 m -143.38 161.88 16.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.439 1.087 . . . . 61.51 109.297 179.971 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.568 ' HG3' HG22 ' B' ' 6' ' ' VAL . 3.1 tttt -113.03 166.08 11.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 73.31 109.328 -179.981 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.493 ' HA ' HG12 ' A' ' 16' ' ' VAL . 86.7 t -109.63 89.09 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 73.12 109.308 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.32 -41.2 77.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 63.44 109.336 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.407 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 16.6 tp10 -138.82 119.33 13.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 71.44 110.285 179.951 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 46.8 mt-10 -41.55 150.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 74.44 110.218 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.453 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.26 -160.77 10.97 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 71.43 110.967 179.969 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -131.79 -49.14 0.1 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.002 -0.839 . . . . 63.24 111.002 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.36 -158.4 5.91 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.008 -0.837 . . . . 33.15 111.008 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.456 HG21 ' OD2' ' B' ' 32' ' ' ASP . 1.9 m -114.04 151.1 32.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 74.22 110.401 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 HE22 ' A' ' 14' ' ' GLN . 73.6 mt -89.52 89.43 7.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 61.11 109.313 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.436 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.3 t -79.12 153.22 4.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 45.33 109.316 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.464 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 21.5 p -167.09 138.16 3.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 61.13 108.285 -179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.894 ' SG ' HD12 ' B' ' 11' ' ' LEU . 23.7 p 47.73 62.3 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 75.13 108.259 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 41.11 35.16 1.0 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 54.31 110.973 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.771 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -141.51 -163.19 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 52.24 110.316 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.456 ' OD2' HG21 ' B' ' 25' ' ' THR . 1.0 OUTLIER -132.58 101.27 5.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 60.4 109.301 -179.978 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.558 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -38.3 151.11 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 74.34 111.039 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.7 t -98.26 160.82 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 73.14 109.254 -179.946 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.594 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.59 143.34 39.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 72.2 109.265 179.978 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.55 ' HG3' HG12 ' B' ' 6' ' ' VAL . 10.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 74.33 110.275 179.972 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.422 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 33.9 tt0 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.351 -0.24 . . . . 63.43 110.351 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.422 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 83.46 9.73 83.03 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.533 1.146 . . . . 71.04 111.002 179.965 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -101.52 149.94 23.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 74.12 109.268 -179.967 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.14 137.59 49.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 72.23 109.335 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.59 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -125.05 135.59 52.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 71.23 110.977 -179.964 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.725 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.8 ttpt -110.06 164.21 12.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 71.52 109.313 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.4 t -83.23 -25.49 31.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.596 1.185 . . . . 75.31 108.322 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 65.1 12.12 7.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 75.15 110.307 179.971 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.402 ' HG ' ' OE1' ' A' ' 31' ' ' GLU . 18.1 mt -133.29 -86.26 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.579 1.175 . . . . 74.42 109.256 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.6 p -56.01 -40.34 73.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 55.21 108.323 -179.956 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.19 35.52 2.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.583 1.177 . . . . 35.44 110.965 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.433 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 2.7 tt0 -96.05 131.98 41.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 0.731 . . . . 54.33 110.312 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.725 HG22 ' HG3' ' A' ' 8' ' ' LYS . 46.7 t -120.81 132.85 69.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.14 . . . . 64.04 109.316 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.658 HG12 ' HA ' ' B' ' 18' ' ' VAL . 14.6 m -140.03 164.32 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 71.43 109.323 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.622 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.0 ttpt -115.67 151.86 34.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 74.31 109.265 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.747 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.9 t -100.2 85.86 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 75.53 109.327 179.963 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.571 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 40.7 tp -68.12 -43.38 78.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 73.34 109.23 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -135.48 120.89 19.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 73.32 110.358 -179.955 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -66.15 155.05 38.04 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.494 1.121 . . . . 74.44 110.297 -179.939 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.2 178.49 20.79 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 72.43 110.959 -179.893 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.64 45.72 1.83 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.0 -0.84 . . . . 54.21 111.0 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.85 152.24 23.8 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.986 -0.845 . . . . 74.4 110.986 179.953 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -92.33 142.36 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 0.783 . . . . 74.55 110.412 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.71 ' HB3' ' HE2' ' A' ' 33' ' ' MET . 10.7 mt -78.91 121.39 24.81 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 61.12 109.278 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.47 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 6.3 t -116.38 150.62 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 43.15 109.286 179.955 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.3 t -161.67 129.15 4.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 74.32 108.291 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.4 m 57.85 47.73 14.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 75.25 108.31 -179.964 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.97 28.74 18.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.519 1.137 . . . . 54.41 111.003 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.527 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.3 tt0 -131.47 151.97 51.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 63.31 110.286 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.527 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 47.1 m-20 -82.72 100.75 10.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 71.45 109.283 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.71 ' HE2' ' HB3' ' A' ' 26' ' ' LEU . 1.6 mtm -37.36 135.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 61.43 111.033 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.448 HG12 ' N ' ' A' ' 35' ' ' LYS . 20.4 t -93.77 166.01 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 73.33 109.291 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.59 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 140.64 46.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.093 . . . . 63.12 109.328 -179.969 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.414 ' NE2' ' CB ' ' A' ' 8' ' ' LYS . 20.2 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 74.11 110.311 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.425 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . . . . . . 0 CA--C 1.531 1.058 0 N-CA-C 110.976 -0.85 . . . . 63.25 110.976 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -92.87 147.7 22.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 0.792 . . . . 73.43 109.308 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.0 t -117.75 136.7 54.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 71.03 109.277 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.0 m-85 -121.51 138.37 54.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 64.22 111.016 179.976 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.474 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 21.1 tttt -131.39 151.09 51.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 72.44 109.339 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 6.4 t -92.84 173.88 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.479 1.112 . . . . 54.42 108.267 -179.925 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 73.9 mm-40 -121.43 5.37 10.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.589 1.181 . . . . 74.22 110.317 179.939 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 3.1 tp -129.88 -66.3 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.44 109.303 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -70.58 -11.61 61.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 71.54 108.315 179.934 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.68 47.69 51.86 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.495 1.122 . . . . 71.21 110.994 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.472 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -102.93 134.2 46.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 0.772 . . . . 72.35 110.272 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.431 HG22 ' CG ' ' B' ' 8' ' ' LYS . 37.8 t -118.83 130.93 72.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 74.54 109.265 179.951 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.791 HG21 ' HE1' ' B' ' 33' ' ' MET . 16.8 m -139.29 163.46 26.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 75.35 109.289 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.508 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -112.49 161.3 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 63.44 109.31 -179.986 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.658 ' HA ' HG12 ' A' ' 16' ' ' VAL . 99.2 t -107.98 86.2 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 75.35 109.269 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tt -67.8 -41.0 83.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.24 109.317 -180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.418 ' HA ' ' OE1' ' B' ' 20' ' ' GLU . 7.3 tp10 -137.29 117.08 13.11 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.086 . . . . 75.13 110.273 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 36.5 tt0 -44.18 155.59 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 42.51 110.262 179.974 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.49 176.14 19.29 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.485 1.115 . . . . 61.34 111.041 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -100.78 -47.53 1.62 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 111.008 -0.837 . . . . 63.21 111.008 -179.938 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.32 -147.86 1.0 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.045 -0.822 . . . . 43.24 111.045 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.6 m -124.3 156.34 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 0.779 . . . . 61.43 110.408 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 68.2 mt -88.68 89.32 7.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 70.54 109.303 -179.943 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.563 HG13 ' O ' ' B' ' 31' ' ' GLU . 6.7 t -79.73 148.34 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 63.3 109.331 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.445 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 15.8 p -160.55 134.47 7.06 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.427 1.079 . . . . 55.43 108.337 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.471 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.6 p 48.07 68.85 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 71.15 108.276 -179.943 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.91 31.0 0.04 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.458 1.099 . . . . 72.14 110.92 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.563 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -138.37 -166.6 2.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 0.771 . . . . 65.35 110.305 179.963 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -128.88 104.74 7.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 73.45 109.357 179.954 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.791 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -41.07 156.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 71.34 110.997 -179.944 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -104.93 163.69 4.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 53.04 109.323 -179.942 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.605 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.04 142.58 44.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 74.5 109.281 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.474 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 11.0 mm-40 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 71.32 110.337 179.988 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.409 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 32.1 tt0 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.256 -0.276 . . . . 72.34 110.256 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.87 -0.37 64.63 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.486 1.116 . . . . 75.04 110.99 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -98.98 145.18 27.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 0.786 . . . . 64.41 109.332 179.978 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.479 HG13 ' O ' ' A' ' 16' ' ' VAL . 40.4 t -103.89 145.56 12.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.467 1.105 . . . . 74.02 109.333 179.968 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.0 m-85 -128.8 135.08 48.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 75.14 111.06 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.631 ' HD2' HG22 ' A' ' 15' ' ' VAL . 8.0 tttt -109.46 156.99 19.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 65.54 109.279 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.406 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 45.3 t -79.68 -25.44 41.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 73.24 108.261 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.569 ' HG3' HG21 ' A' ' 34' ' ' VAL . 6.1 mm-40 63.23 10.13 4.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 73.53 110.286 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.418 HD11 ' HG3' ' A' ' 31' ' ' GLU . 18.8 mt -129.86 -86.24 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 54.44 109.357 179.921 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 31.6 p -59.8 -30.99 69.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 74.11 108.328 179.914 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.4 36.98 4.44 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.142 . . . . 71.24 110.987 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.409 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.1 tt0 -92.57 135.07 34.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 0.77 . . . . 74.13 110.271 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.631 HG22 ' HD2' ' A' ' 8' ' ' LYS . 31.9 t -119.88 131.41 72.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 70.02 109.309 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.673 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.0 m -139.57 163.32 25.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 72.15 109.33 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.567 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 7.6 tttp -117.28 153.32 33.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 72.32 109.314 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.79 ' HA ' HG12 ' B' ' 16' ' ' VAL . 76.2 t -99.23 86.97 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 74.45 109.278 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -42.85 82.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 61.01 109.25 -179.981 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -141.14 112.86 7.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 71.41 110.293 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -69.82 148.5 49.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 75.51 110.314 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.05 -171.65 12.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 72.12 111.022 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.44 40.8 2.91 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 110.968 -0.853 . . . . 42.54 110.968 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.28 173.3 26.61 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.946 -0.861 . . . . 63.21 110.946 -179.989 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -117.91 150.41 39.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 73.31 110.389 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.514 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 0.5 OUTLIER -83.14 125.31 31.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.463 1.102 . . . . 55.55 109.328 -179.973 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.486 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 7.5 t -119.96 146.91 24.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 75.31 109.299 -179.967 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -157.18 130.73 8.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.572 1.17 . . . . 73.34 108.311 179.925 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.1 m 57.27 46.14 19.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 73.43 108.34 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.72 30.89 36.74 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 72.13 111.017 -179.947 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.418 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -131.42 154.64 48.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 0.799 . . . . 73.1 110.314 179.976 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.38 99.23 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 71.45 109.274 -179.919 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.465 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 2.8 mtm -39.6 126.3 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.55 111.059 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.569 HG21 ' HG3' ' A' ' 10' ' ' GLU . 4.3 t -81.34 162.95 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 55.34 109.236 -179.925 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.33 144.02 38.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 62.42 109.3 179.991 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.416 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.1 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 71.44 110.301 179.964 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.985 -0.846 . . . . 72.54 110.985 . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 24.0 m-20 -95.93 147.96 23.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 0.741 . . . . 71.52 109.34 179.983 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.537 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.0 t -116.17 137.7 49.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 73.1 109.331 179.965 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.601 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.1 m-85 -126.39 136.75 53.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 63.03 111.004 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.775 ' HB2' HG22 ' B' ' 15' ' ' VAL . 18.0 tttt -131.45 152.31 50.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 75.32 109.273 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 11.3 t -94.09 169.94 9.89 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.533 1.145 . . . . 74.5 108.25 -179.954 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -115.5 4.48 14.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 72.21 110.317 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.493 HD23 ' SG ' ' B' ' 29' ' ' CYS . 4.8 tp -127.34 -71.01 0.69 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 73.55 109.266 -179.97 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.425 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.2 p -65.01 -14.7 61.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 33.43 108.305 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.78 40.66 81.02 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.51 1.131 . . . . 44.4 111.006 179.968 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.514 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.7 tt0 -96.41 131.2 43.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 0.78 . . . . 71.31 110.271 -179.94 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.775 HG22 ' HB2' ' B' ' 8' ' ' LYS . 46.5 t -119.97 128.91 75.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 74.43 109.304 179.946 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.79 HG12 ' HA ' ' A' ' 18' ' ' VAL . 16.9 m -138.77 164.49 25.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.501 1.126 . . . . 71.22 109.307 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.534 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.5 ttmp? -112.72 159.15 19.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.34 109.305 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.673 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.8 t -106.99 84.57 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.474 1.108 . . . . 71.03 109.306 -179.983 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.55 -40.29 92.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 62.14 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -141.05 121.89 14.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 74.43 110.328 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 41.4 tt0 -66.16 156.77 33.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 64.22 110.332 179.998 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.26 -156.09 7.75 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.577 1.173 . . . . 71.43 111.008 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -128.17 44.06 1.27 Allowed Glycine 0 CA--C 1.529 0.938 0 N-CA-C 111.017 -0.833 . . . . 15.31 111.017 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.01 -158.7 8.06 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.993 -0.843 . . . . 71.2 110.993 -179.971 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -120.4 152.63 37.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 72.14 110.409 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.409 HD21 ' NE2' ' A' ' 14' ' ' GLN . 57.7 mt -93.53 85.55 4.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 64.14 109.397 179.868 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.602 HG22 ' OD1' ' B' ' 32' ' ' ASP . 2.3 t -79.95 155.24 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 63.51 109.306 -179.955 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.431 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 18.3 p -165.13 136.03 3.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 74.24 108.312 179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.493 ' SG ' HD23 ' B' ' 11' ' ' LEU . 22.1 p 46.05 68.42 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.423 1.077 . . . . 44.24 108.277 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.04 34.3 0.07 OUTLIER Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.488 1.118 . . . . 70.31 111.023 -179.994 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.26 -162.6 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 64.42 110.242 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.602 ' OD1' HG22 ' B' ' 27' ' ' VAL . 63.6 m-20 -130.28 105.72 8.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 51.45 109.249 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.621 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -43.32 160.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 63.12 110.992 179.943 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -108.47 164.62 5.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 72.5 109.321 -179.967 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.601 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.01 145.98 38.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 40.34 109.294 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.537 ' HG3' HG12 ' B' ' 6' ' ' VAL . 8.3 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 71.34 110.338 179.971 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.402 ' OE2' ' O ' ' A' ' 19' ' ' LEU . 30.7 tt0 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.275 -0.268 . . . . 65.31 110.275 . . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.87 -1.8 59.8 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.13 . . . . 44.45 110.988 179.963 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -94.66 156.09 16.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 0.777 . . . . 75.04 109.36 179.956 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.506 HG12 ' HG3' ' A' ' 36' ' ' GLN . 18.9 t -118.23 142.53 32.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.178 . . . . 70.42 109.293 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.583 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.5 m-85 -131.17 134.96 47.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 74.24 111.011 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.751 ' HG3' HG22 ' A' ' 15' ' ' VAL . 11.1 ttpt -110.06 165.69 11.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.432 1.082 . . . . 70.24 109.292 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.4 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 44.0 t -85.16 -27.0 26.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.2 108.311 179.973 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.529 ' HG3' HG21 ' A' ' 34' ' ' VAL . 8.7 mm-40 65.28 9.07 5.36 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.514 1.134 . . . . 74.14 110.252 -179.991 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.497 HD11 ' OE1' ' A' ' 31' ' ' GLU . 45.2 mt -129.43 -85.95 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 50.03 109.269 179.936 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.5 p -58.57 -31.1 67.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 64.31 108.322 -179.981 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.58 36.25 4.64 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.465 1.103 . . . . 62.3 111.014 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.625 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.6 OUTLIER -96.44 133.98 40.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 0.788 . . . . 64.12 110.294 -179.978 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.751 HG22 ' HG3' ' A' ' 8' ' ' LYS . 55.8 t -119.88 136.71 56.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.516 1.135 . . . . 71.45 109.355 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.716 HG21 ' HE1' ' A' ' 33' ' ' MET . 14.3 m -140.95 163.31 21.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 73.42 109.375 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.484 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.6 ttmm -113.85 165.61 12.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 61.0 109.253 -179.989 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.502 ' HA ' HG12 ' B' ' 16' ' ' VAL . 79.2 t -109.79 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 75.45 109.307 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.402 ' O ' ' OE2' ' A' ' 3' ' ' GLU . 0.0 OUTLIER -66.73 -42.13 86.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 74.02 109.285 -179.969 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -141.55 118.84 11.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 60.51 110.316 -179.962 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -44.21 159.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 75.41 110.309 179.997 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.452 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -139.91 172.88 23.19 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.5 1.125 . . . . 32.31 111.005 179.958 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.84 -47.17 4.01 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.962 -0.855 . . . . 51.43 110.962 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.69 176.4 53.75 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.936 -0.866 . . . . 70.13 110.936 -179.955 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -104.67 145.6 30.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 72.04 110.398 179.993 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.403 HD22 ' HE1' ' B' ' 33' ' ' MET . 7.5 mt -78.23 123.34 26.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 73.34 109.259 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.638 HG13 ' O ' ' A' ' 31' ' ' GLU . 46.2 t -118.78 145.26 25.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 75.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 14.0 t -149.85 129.79 13.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.563 1.164 . . . . 55.33 108.276 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 67.9 m 59.8 43.26 15.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 60.43 108.343 -179.991 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.68 26.8 54.11 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.533 1.146 . . . . 72.11 110.953 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.638 ' O ' HG13 ' A' ' 27' ' ' VAL . 29.7 tt0 -127.75 161.82 28.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 0.795 . . . . 70.0 110.279 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.472 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 24.1 t0 -89.55 103.02 15.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 74.12 109.334 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.716 ' HE1' HG21 ' A' ' 16' ' ' VAL . 29.4 mtp -42.01 130.33 3.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 72.33 110.983 -179.977 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.529 HG21 ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -86.78 164.39 2.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 64.4 109.298 -179.985 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.583 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.68 142.18 41.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.02 109.317 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.506 ' HG3' HG12 ' A' ' 6' ' ' VAL . 19.3 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 54.32 110.302 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.058 0 N-CA-C 110.998 -0.841 . . . . 74.4 110.998 . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -88.18 158.41 18.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 71.3 109.344 179.982 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.491 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.6 t -124.73 138.26 54.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 70.44 109.262 179.992 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.581 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.6 m-85 -129.41 129.61 44.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 62.33 110.946 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.515 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 79.5 tttt -125.92 162.09 26.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 75.24 109.313 179.931 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 8.2 t -101.38 168.36 9.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 74.42 108.26 -179.941 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -117.68 11.71 13.75 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.475 1.11 . . . . 73.43 110.276 179.972 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.714 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.3 tp -133.81 -68.32 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 62.21 109.366 179.964 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . 0.424 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 19.1 p -68.14 -15.9 63.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 52.1 108.301 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.64 45.46 93.24 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.452 1.095 . . . . 51.13 111.007 179.947 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.515 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.9 tt0 -99.9 142.58 31.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 0.796 . . . . 73.44 110.32 -179.97 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.408 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 33.8 t -120.89 136.18 58.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.52 109.323 179.974 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.617 HG22 ' SD ' ' B' ' 33' ' ' MET . 17.4 m -144.34 161.43 14.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 52.31 109.317 179.96 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.467 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -110.95 166.48 11.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 73.25 109.267 -179.988 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.489 ' HA ' HG12 ' A' ' 16' ' ' VAL . 75.8 t -113.74 87.37 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 65.44 109.271 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.47 HD13 ' O ' ' B' ' 19' ' ' LEU . 0.3 OUTLIER -69.2 -38.89 78.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 64.31 109.29 179.943 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.408 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 3.2 tp10 -143.33 113.93 7.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 60.31 110.318 -179.992 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.408 ' N ' ' OE1' ' B' ' 20' ' ' GLU . 3.1 pt-20 -42.85 154.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 73.33 110.383 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.462 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -122.5 -160.11 10.81 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.458 1.099 . . . . 63.23 110.984 -179.956 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -123.58 -49.8 0.22 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.004 -0.838 . . . . 71.42 111.004 -179.993 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.77 -150.62 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.981 -0.848 . . . . 51.43 110.981 179.988 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -117.6 152.1 35.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 0.739 . . . . 73.1 110.373 -179.953 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 30.4 mt -87.92 90.08 8.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 73.33 109.269 179.991 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 4.3 t -83.47 157.3 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 64.35 109.291 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 11.6 p -174.74 130.25 0.33 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 73.31 108.285 179.98 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.714 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.8 p 47.97 63.33 2.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 72.14 108.293 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.53 36.37 0.42 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 74.05 111.044 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -146.81 139.93 25.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 0.802 . . . . 61.24 110.315 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -82.51 97.54 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 64.41 109.277 -179.968 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.617 ' SD ' HG22 ' B' ' 16' ' ' VAL . 7.4 ttm -39.46 127.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 63.02 111.026 179.953 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -81.12 157.98 4.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 73.43 109.332 179.951 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.581 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.89 146.78 29.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 70.43 109.219 -179.951 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.491 ' HG3' HG12 ' B' ' 6' ' ' VAL . 15.1 mm-40 . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 74.44 110.32 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.404 ' O ' ' CG ' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.402 ' HB2' ' O ' ' A' ' 1' ' ' ALA . 2.5 m-20 72.55 122.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 31.4 tt0 -48.28 145.69 3.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.416 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.26 -0.38 71.74 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.404 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.9 m-20 -96.99 149.41 21.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.545 HG12 ' HG3' ' A' ' 36' ' ' GLN . 9.7 t -118.3 138.17 49.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.549 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 7.3 m-85 -123.05 140.49 52.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.978 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.641 ' HG3' HG22 ' A' ' 15' ' ' VAL . 4.2 tttt -112.37 165.04 12.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.429 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 36.6 t -83.23 -28.91 28.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.544 ' HG3' HG21 ' A' ' 34' ' ' VAL . 1.3 mm-40 69.48 11.32 8.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.336 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.409 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 35.4 mt -133.57 -86.77 0.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.8 p -56.53 -38.78 72.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.58 33.19 3.17 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.566 1.166 . . . . 0.0 110.97 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.442 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 4.6 tt0 -90.58 131.98 35.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 0.802 . . . . 0.0 110.275 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.641 HG22 ' HG3' ' A' ' 8' ' ' LYS . 92.3 t -122.16 132.01 71.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.678 HG12 ' HA ' ' B' ' 18' ' ' VAL . 14.6 m -139.29 163.92 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.281 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.63 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.36 150.66 37.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.344 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.856 ' HA ' HG12 ' B' ' 16' ' ' VAL . 77.7 t -94.62 86.53 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.623 HD13 ' O ' ' A' ' 19' ' ' LEU . 2.0 tm? -65.19 -43.92 90.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -143.38 105.11 4.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.107 . . . . 0.0 110.327 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.407 ' HA ' ' OE1' ' B' ' 14' ' ' GLN . 18.4 pt-20 -62.79 145.13 55.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.16 -169.44 11.65 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.28 45.28 2.43 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -139.92 166.99 25.53 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -115.05 139.09 50.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.388 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.689 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.9 mt -81.78 112.17 18.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.8 t -111.81 146.05 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 9.0 t -155.38 130.61 9.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 108.315 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 60.9 m 54.79 52.76 11.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 108.323 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.99 31.67 5.81 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.506 1.129 . . . . 0.0 111.014 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.465 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 35.9 tt0 -133.09 157.1 46.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.465 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -90.79 102.45 15.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.158 . . . . 0.0 109.293 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.433 ' C ' ' O ' ' A' ' 32' ' ' ASP . 5.0 mtp -35.21 142.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.969 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.544 HG21 ' HG3' ' A' ' 10' ' ' GLU . 17.6 t -97.02 161.9 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 12.0 tmtt? -101.47 132.64 46.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.545 ' HG3' HG12 ' A' ' 6' ' ' VAL . 24.1 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.316 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.403 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 7.8 m120 -94.79 136.28 35.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 46.1 tt0 -52.72 138.71 28.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.7 15.7 74.96 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.521 1.138 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 27.3 m-20 -94.66 145.45 24.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.699 HG12 ' HG3' ' B' ' 36' ' ' GLN . 4.3 t -110.13 140.19 30.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.4 m-85 -126.31 135.68 51.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.987 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.82 ' HB2' HG22 ' B' ' 15' ' ' VAL . 12.9 tttt -132.1 151.37 51.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 35.9 t -99.42 166.88 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 108.307 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -108.62 -19.14 13.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 110.348 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.839 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.9 OUTLIER -91.2 -76.73 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 7.6 p -63.11 -36.51 83.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 108.291 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.95 24.82 54.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.501 1.126 . . . . 0.0 111.016 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.689 ' NE2' HD21 ' A' ' 26' ' ' LEU . 8.8 tt0 -80.68 138.47 36.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 0.791 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.82 HG22 ' HB2' ' B' ' 8' ' ' LYS . 58.0 t -122.79 130.04 74.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.856 HG12 ' HA ' ' A' ' 18' ' ' VAL . 16.6 m -138.85 163.14 27.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 15.5 ttmt -108.77 159.82 16.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.347 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.678 ' HA ' HG12 ' A' ' 16' ' ' VAL . 57.1 t -105.72 85.9 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -41.95 91.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -142.17 113.85 7.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -60.55 151.81 27.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.278 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -145.34 162.65 28.2 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.534 1.146 . . . . 0.0 110.955 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.27 51.8 4.57 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.65 -176.31 18.55 Favored Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 6.1 m -116.88 147.61 42.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 0.764 . . . . 0.0 110.378 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 49.7 mt -96.48 85.25 3.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.428 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.2 t -77.84 155.69 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.488 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 22.3 p -167.53 137.3 2.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.287 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.839 ' SG ' HD12 ' B' ' 11' ' ' LEU . 24.9 p 47.5 65.73 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 108.32 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.66 33.85 0.15 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.652 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -140.89 -162.11 1.31 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 0.713 . . . . 0.0 110.325 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -131.68 105.29 7.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.464 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -39.53 156.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.018 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -103.19 162.62 3.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.329 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.06 142.45 41.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.699 ' HG3' HG12 ' B' ' 6' ' ' VAL . 8.6 mm-40 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.309 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.273 -0.64 . . . . 74.31 109.273 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 41.3 m-20 -46.62 139.87 4.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 73.53 109.322 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 -60.36 144.0 51.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 51.51 110.256 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.73 25.42 38.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.114 . . . . 75.14 110.988 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -100.39 148.78 24.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 0.753 . . . . 75.21 109.3 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.4 t -118.55 137.54 52.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.611 1.194 . . . . 74.14 109.368 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 14.5 m-85 -126.33 148.25 49.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 64.01 110.958 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.506 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 71.2 tttt -131.36 147.36 52.56 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 1.113 . . . . 55.43 109.306 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 11.7 t -78.8 168.71 19.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 61.11 108.323 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.468 ' CG ' HG21 ' A' ' 34' ' ' VAL . 8.4 mm-40 -115.32 18.79 15.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 55.21 110.245 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.7 HD23 ' HB3' ' A' ' 29' ' ' CYS . 9.8 tp -142.46 -71.09 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 75.53 109.264 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.413 ' SG ' ' HB3' ' A' ' 14' ' ' GLN . 19.9 p -71.32 -11.33 60.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 74.21 108.221 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.23 40.13 74.1 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.452 1.095 . . . . 51.31 110.962 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.506 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 3.5 tt0 -84.46 141.29 30.9 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 0.786 . . . . 75.34 110.286 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' ' HG3' ' A' ' 14' ' ' GLN . 46.0 t -112.96 133.73 57.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 62.33 109.291 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.624 HG21 ' HE3' ' A' ' 33' ' ' MET . 14.2 m -143.34 163.26 16.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.585 1.178 . . . . 52.11 109.271 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.437 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -116.68 167.92 10.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 62.32 109.29 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.471 ' HA ' HG12 ' B' ' 16' ' ' VAL . 34.8 t -120.29 89.1 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 74.11 109.34 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.62 -39.59 77.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 74.44 109.324 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.9 tp10 -141.64 113.14 7.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 71.34 110.322 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -53.22 154.04 3.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.134 . . . . 74.42 110.306 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.402 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -119.3 -162.15 11.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.475 1.109 . . . . 54.02 110.983 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.65 -41.98 3.74 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.056 -0.817 . . . . 53.23 111.056 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -96.59 -171.13 34.53 Favored Glycine 0 CA--C 1.53 0.977 0 N-CA-C 111.027 -0.829 . . . . 44.32 111.027 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.7 t -102.98 154.98 18.69 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.502 0.766 . . . . 74.33 110.406 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 11.7 mt -78.91 113.31 16.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.088 . . . . 63.1 109.317 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.595 HG13 ' O ' ' A' ' 31' ' ' GLU . 2.9 t -99.91 144.82 11.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 44.44 109.25 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.414 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 12.0 t -152.68 132.22 13.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 71.14 108.33 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.7 ' HB3' HD23 ' A' ' 11' ' ' LEU . 58.7 m 55.6 56.92 5.73 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 74.22 108.289 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 45.38 24.61 1.05 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 65.4 111.028 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.595 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.82 -172.51 2.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 72.12 110.306 179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.5 p-10 -116.06 104.4 11.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 63.13 109.321 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.624 ' HE3' HG21 ' A' ' 16' ' ' VAL . 2.5 mtp -38.28 155.43 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.572 1.17 . . . . 75.44 110.987 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.468 HG21 ' CG ' ' A' ' 10' ' ' GLU . 3.8 t -107.36 163.85 5.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 73.33 109.271 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -120.19 136.27 54.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 74.1 109.378 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.465 ' O ' ' CE ' ' A' ' 35' ' ' LYS . 35.8 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.3 110.3 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.338 -0.616 . . . . 44.13 109.338 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.408 ' C ' ' O ' ' B' ' 1' ' ' ALA . 6.3 p-10 -38.8 129.66 1.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.57 1.169 . . . . 73.14 109.296 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 53.2 tt0 -39.96 130.23 2.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 74.4 110.278 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 98.07 14.4 39.45 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.611 1.194 . . . . 53.15 111.04 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' B' ' 2' ' ' ASN . 3.9 m-20 -88.86 152.78 21.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 0.709 . . . . 63.32 109.276 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.547 HG12 ' HG3' ' B' ' 36' ' ' GLN . 7.3 t -122.87 139.2 50.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.427 1.079 . . . . 61.2 109.34 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.608 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.9 m-85 -125.96 134.7 51.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.143 . . . . 74.44 111.015 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.536 ' HG3' HG22 ' B' ' 15' ' ' VAL . 56.3 tttt -129.66 151.32 50.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 75.32 109.329 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 7.2 t -92.15 172.45 8.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 72.15 108.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.3 mm-40 -120.33 4.89 10.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 54.41 110.302 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.514 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.5 tp -127.91 -65.93 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.14 109.268 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.407 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.4 p -72.0 -12.0 61.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 61.33 108.279 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.92 47.71 53.23 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.477 1.11 . . . . 24.4 110.997 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.49 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -100.1 134.78 42.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 0.736 . . . . 71.52 110.292 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.536 HG22 ' HG3' ' B' ' 8' ' ' LYS . 38.3 t -113.6 134.16 57.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 52.23 109.321 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.521 HG21 ' CE ' ' B' ' 33' ' ' MET . 15.9 m -142.81 163.74 17.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.535 1.147 . . . . 62.14 109.351 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.03 167.81 10.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.137 . . . . 64.43 109.257 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.541 ' HA ' HG12 ' A' ' 16' ' ' VAL . 38.9 t -123.13 91.07 1.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.554 1.159 . . . . 63.54 109.35 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.46 -39.85 67.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 64.41 109.288 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 21' ' ' GLU . 0.3 OUTLIER -135.84 116.1 13.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 75.11 110.283 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.417 ' O ' ' O ' ' B' ' 20' ' ' GLU . 40.9 mt-10 -39.58 160.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.149 . . . . 61.54 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.422 ' HA3' ' NE2' ' A' ' 14' ' ' GLN . . . -143.81 138.34 8.01 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.495 1.122 . . . . 73.12 110.985 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.11 51.13 4.23 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.983 -0.847 . . . . 74.54 110.983 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.54 -159.95 9.86 Favored Glycine 0 CA--C 1.53 1.016 0 N-CA-C 111.028 -0.829 . . . . 64.43 111.028 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 8.2 m -119.39 142.06 48.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 0.777 . . . . 63.04 110.447 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.41 HD21 ' NE2' ' A' ' 14' ' ' GLN . 81.2 mt -91.42 89.75 7.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 35.24 109.325 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.499 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.3 t -79.42 153.06 4.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 72.15 109.326 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.452 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.7 p -163.69 134.06 4.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 64.11 108.352 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.514 ' SG ' HD23 ' B' ' 11' ' ' LEU . 17.1 p 47.86 66.7 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 72.03 108.274 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.91 30.39 0.11 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.552 1.157 . . . . 34.31 111.007 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -136.28 -163.99 1.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 0.754 . . . . 64.01 110.253 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -131.04 105.91 8.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.579 1.175 . . . . 73.45 109.329 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.521 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -44.05 151.62 0.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 72.43 111.004 -179.947 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -101.06 164.77 2.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 73.14 109.267 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.608 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.81 142.58 42.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 74.24 109.248 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.547 ' HG3' HG12 ' B' ' 6' ' ' VAL . 9.9 mm-40 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 74.34 110.325 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.832 ' HB1' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.334 -0.617 . . . . 51.45 109.334 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.403 ' O ' ' HB2' ' A' ' 5' ' ' ASP . 19.8 m-20 66.01 119.95 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.15 . . . . 65.11 109.289 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.476 ' HA ' HG12 ' A' ' 18' ' ' VAL . 38.1 tt0 -49.52 142.25 8.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 74.4 110.321 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 92.11 -2.84 75.97 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.517 1.136 . . . . 74.42 110.971 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.419 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.5 m-20 -95.55 150.12 20.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 0.775 . . . . 75.31 109.296 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 9.4 t -112.93 141.31 28.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 73.33 109.336 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.618 ' CE1' ' HB3' ' A' ' 35' ' ' LYS . 8.1 m-85 -129.53 135.29 48.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 70.35 111.074 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.625 ' HG3' HG22 ' A' ' 15' ' ' VAL . 46.2 tttt -121.61 149.24 43.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 1.111 . . . . 71.11 109.351 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.7 t -88.7 128.63 35.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.574 1.171 . . . . 60.14 108.331 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 69.1 mm-40 -87.55 34.64 0.71 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 74.35 110.297 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.662 HD12 ' HB2' ' A' ' 29' ' ' CYS . 36.9 mt -137.94 -78.78 0.37 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 73.51 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -69.43 -48.05 62.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 72.43 108.242 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.5 39.77 1.72 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.491 1.119 . . . . 65.24 111.002 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.456 HE22 HD21 ' B' ' 26' ' ' LEU . 1.1 tt0 -96.79 131.73 43.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 0.798 . . . . 32.31 110.31 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.625 HG22 ' HG3' ' A' ' 8' ' ' LYS . 17.3 t -111.9 133.84 56.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 72.12 109.366 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.63 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.5 m -141.73 162.71 20.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.48 1.113 . . . . 75.35 109.375 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.545 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -112.71 163.1 14.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.603 1.189 . . . . 34.35 109.334 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.832 HG21 ' HB1' ' A' ' 1' ' ' ALA . 79.0 t -105.03 89.21 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 75.25 109.278 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -40.88 64.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 40.53 109.32 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 24.0 tp10 -139.96 107.22 5.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 74.32 110.291 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 20.6 tt0 -57.83 146.92 30.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 74.45 110.283 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -121.31 -160.03 10.9 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.513 1.133 . . . . 61.55 110.981 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.42 -39.3 4.79 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.035 -0.826 . . . . 71.45 111.035 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -87.4 -171.37 47.2 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.029 -0.828 . . . . 72.0 111.029 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -116.14 153.45 31.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 0.793 . . . . 44.32 110.432 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.545 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 4.0 mt -68.52 118.02 11.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 74.02 109.299 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.465 ' HB ' HG12 ' B' ' 27' ' ' VAL . 25.0 t -110.8 148.65 14.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 61.25 109.376 179.924 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.2 t -164.0 126.88 2.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 72.52 108.277 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.662 ' HB2' HD12 ' A' ' 11' ' ' LEU . 42.1 m 58.43 50.33 9.53 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 61.22 108.324 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.5 23.81 4.92 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.536 1.147 . . . . 62.2 110.945 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.45 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 33.1 tt0 -124.69 157.17 36.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 0.753 . . . . 73.1 110.304 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.45 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.5 m-20 -91.33 99.7 12.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 70.11 109.261 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.516 ' HE1' HD22 ' B' ' 26' ' ' LEU . 1.4 mtm -37.27 133.89 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 72.32 110.978 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.494 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.3 t -90.77 164.64 2.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 62.4 109.286 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.618 ' HB3' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.81 139.54 48.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 74.31 109.277 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.415 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 26.3 mm-40 . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 71.54 110.315 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.489 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.3 -0.63 . . . . 73.42 109.3 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.446 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 3.8 p-10 -97.12 138.84 34.0 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.59 1.181 . . . . 63.12 109.361 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' B' ' 2' ' ' ASN . 39.5 tt0 -37.47 140.94 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 73.32 110.3 -179.909 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 84.35 8.06 83.98 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.499 1.124 . . . . 62.4 111.033 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.446 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 17.9 m-20 -92.33 147.48 22.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.459 0.74 . . . . 73.21 109.358 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.484 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -121.11 136.57 57.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 63.12 109.369 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -119.89 141.79 49.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 71.05 111.062 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.688 ' HG3' HG22 ' B' ' 15' ' ' VAL . 26.4 tttt -134.89 151.41 50.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 73.42 109.281 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.4 ' HB2' ' HG3' ' B' ' 33' ' ' MET . 21.4 t -95.84 168.08 10.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.434 1.084 . . . . 50.22 108.263 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.493 ' CG ' HG21 ' B' ' 34' ' ' VAL . 1.0 OUTLIER -110.48 -4.5 15.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 63.11 110.324 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 1.052 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.2 -77.87 0.58 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 70.51 109.296 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 27.4 p -62.2 -18.78 62.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 63.32 108.3 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.95 32.03 80.61 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 63.34 111.034 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.545 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.0 tt0 -83.98 135.03 34.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 71.42 110.322 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.688 HG22 ' HG3' ' B' ' 8' ' ' LYS . 20.2 t -121.46 134.66 64.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 62.23 109.322 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.943 HG22 ' CE ' ' B' ' 33' ' ' MET . 12.9 m -140.97 163.57 21.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 64.02 109.313 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.616 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -110.27 160.48 16.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.417 1.073 . . . . 73.31 109.269 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.63 ' HA ' HG12 ' A' ' 16' ' ' VAL . 73.4 t -105.7 87.63 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 61.44 109.273 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.13 -42.76 75.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 71.21 109.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.446 ' HB3' HG23 ' A' ' 15' ' ' VAL . 6.6 tp10 -133.64 115.41 14.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 71.4 110.272 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.7 mt-10 -49.55 157.19 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 70.41 110.289 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.93 167.0 29.95 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.496 1.122 . . . . 62.21 111.036 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.98 52.77 0.66 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.029 -0.829 . . . . 33.34 111.029 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -138.93 -147.41 5.12 Favored Glycine 0 CA--C 1.531 1.049 0 N-CA-C 111.014 -0.834 . . . . 73.22 111.014 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.411 HG23 ' OD2' ' B' ' 32' ' ' ASP . 7.3 m -133.69 142.55 48.07 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.552 0.795 . . . . 65.03 110.388 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.516 HD22 ' HE1' ' A' ' 33' ' ' MET . 42.3 mt -100.11 88.28 3.69 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.477 1.11 . . . . 64.33 109.355 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.465 HG12 ' HB ' ' A' ' 27' ' ' VAL . 2.5 t -80.21 160.42 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 64.21 109.34 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.577 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 17.6 p -174.01 138.0 0.59 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 74.2 108.263 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 1.052 ' SG ' HD12 ' B' ' 11' ' ' LEU . 27.0 p 46.41 64.62 1.44 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 50.24 108.265 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.47 33.28 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.518 1.136 . . . . 73.12 111.026 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.455 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -141.08 -163.73 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 0.754 . . . . 60.43 110.345 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.411 ' OD2' HG23 ' B' ' 25' ' ' THR . 0.2 OUTLIER -130.25 107.18 9.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.42 1.075 . . . . 61.3 109.299 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.943 ' CE ' HG22 ' B' ' 16' ' ' VAL . 1.4 ttp -44.44 155.77 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 64.0 110.983 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.493 HG21 ' CG ' ' B' ' 10' ' ' GLU . 3.3 t -104.54 161.4 4.74 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.577 1.173 . . . . 64.2 109.289 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.57 147.31 34.46 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 72.44 109.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.484 ' HG3' HG12 ' B' ' 6' ' ' VAL . 7.6 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 73.55 110.325 179.923 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.654 ' HB2' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.343 -0.614 . . . . 60.5 109.343 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -121.41 142.15 50.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 52.21 109.28 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 54.9 tt0 -46.9 108.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.567 1.167 . . . . 74.02 110.33 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.431 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 109.6 22.87 6.49 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.531 1.145 . . . . 54.33 110.998 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.01 149.05 26.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.756 . . . . 73.32 109.275 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -115.39 136.59 51.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.02 109.274 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.654 ' OH ' ' HB2' ' A' ' 1' ' ' ALA . 22.7 m-85 -125.5 140.42 52.78 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 65.42 111.003 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.456 ' HB2' HG22 ' A' ' 15' ' ' VAL . 77.5 tttt -124.45 159.25 30.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 75.32 109.316 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.2 t -101.45 127.68 48.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 63.23 108.327 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 73.7 mm-40 -87.4 35.88 0.73 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 74.21 110.234 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.417 HD12 ' HB2' ' A' ' 29' ' ' CYS . 61.8 mt -138.83 -77.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 74.41 109.273 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -70.53 -47.32 60.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 74.51 108.275 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.02 39.85 1.92 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.397 1.061 . . . . 73.14 110.99 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.485 ' NE2' HD21 ' B' ' 26' ' ' LEU . 7.3 tt0 -98.43 138.85 35.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 0.724 . . . . 75.13 110.247 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.456 HG22 ' HB2' ' A' ' 8' ' ' LYS . 60.4 t -118.77 135.5 58.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 72.14 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.64 HG12 ' HA ' ' B' ' 18' ' ' VAL . 11.6 m -140.93 163.95 21.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 72.44 109.338 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -113.3 163.3 15.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.508 1.13 . . . . 72.33 109.323 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.624 ' HA ' HG12 ' B' ' 16' ' ' VAL . 76.9 t -106.43 86.31 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 41.12 109.292 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.84 -42.45 85.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.427 1.079 . . . . 74.31 109.326 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.5 mt-10 -143.42 117.77 9.64 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.45 110.294 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.425 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 30.0 tt0 -66.53 146.31 54.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 64.32 110.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.425 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -136.51 170.34 23.39 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.469 1.106 . . . . 25.45 111.028 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.29 47.84 3.91 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.046 -0.822 . . . . 73.03 111.046 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.96 163.78 30.6 Favored Glycine 0 CA--C 1.53 1.002 0 N-CA-C 111.042 -0.823 . . . . 51.41 111.042 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -106.23 141.88 36.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 65.01 110.399 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.457 HD21 ' NE2' ' B' ' 14' ' ' GLN . 8.4 mt -79.28 110.32 14.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 74.32 109.298 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 15.6 t -104.03 144.5 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 62.03 109.308 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.8 t -156.65 127.74 6.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 63.5 108.237 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.417 ' HB2' HD12 ' A' ' 11' ' ' LEU . 61.5 m 58.92 46.69 13.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.169 . . . . 65.31 108.264 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.1 26.77 20.86 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.57 1.169 . . . . 55.05 110.972 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.479 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 32.0 tt0 -129.33 161.28 30.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 0.772 . . . . 54.52 110.345 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.479 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.4 OUTLIER -92.23 100.45 13.05 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 63.13 109.338 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.508 ' HE1' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -37.41 132.63 0.79 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 75.3 111.005 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 2.4 t -86.64 159.53 3.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.563 1.165 . . . . 74.21 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -112.25 127.35 55.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 75.14 109.29 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.444 ' N ' ' HD2' ' A' ' 35' ' ' LYS . 51.4 mm-40 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 71.34 110.34 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.405 ' HA ' ' OD2' ' B' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.264 -0.643 . . . . 51.13 109.264 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.401 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 10.1 p-10 -49.49 134.48 19.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 71.4 109.313 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 16.9 tt0 -40.44 143.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 75.13 110.235 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 86.13 18.47 59.23 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.51 1.131 . . . . 74.22 110.939 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.405 ' OD2' ' HA ' ' B' ' 1' ' ' ALA . 42.7 m-20 -90.72 148.26 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 0.791 . . . . 44.5 109.29 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.616 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -118.71 140.23 43.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 73.54 109.246 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.594 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.0 m-85 -131.49 128.29 39.09 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.538 1.149 . . . . 72.21 110.979 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.707 ' HB2' HG22 ' B' ' 15' ' ' VAL . 12.1 tttt -126.95 161.43 28.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 41.33 109.301 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 26.4 t -102.39 167.81 9.72 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 54.44 108.322 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.494 ' CD ' HG21 ' B' ' 34' ' ' VAL . 1.3 mt-10 -107.58 -15.73 14.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 75.42 110.297 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 6.7 mt -99.48 -76.7 0.54 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.48 1.113 . . . . 74.42 109.376 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 p -61.58 -29.21 69.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 1.09 . . . . 74.52 108.32 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.15 23.23 78.03 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.454 1.096 . . . . 42.43 111.07 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.498 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.7 tt0 -75.45 136.15 40.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 0.779 . . . . 74.54 110.265 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.707 HG22 ' HB2' ' B' ' 8' ' ' LYS . 43.1 t -118.35 134.46 61.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 64.2 109.294 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.624 HG12 ' HA ' ' A' ' 18' ' ' VAL . 11.4 m -141.18 163.39 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 72.15 109.288 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.55 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.22 160.16 17.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 72.2 109.297 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.64 ' HA ' HG12 ' A' ' 16' ' ' VAL . 15.5 t -104.97 86.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.59 1.181 . . . . 74.42 109.335 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.2 -41.6 89.96 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.478 1.111 . . . . 74.35 109.279 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.18 104.48 4.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 71.14 110.322 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 19.6 pt-20 -56.12 153.3 9.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 72.24 110.275 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.36 -163.75 9.81 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 60.45 110.973 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.28 54.83 0.62 Allowed Glycine 0 CA--C 1.529 0.924 0 N-CA-C 110.953 -0.859 . . . . 64.42 110.953 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -142.1 -159.97 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.061 -0.815 . . . . 61.31 111.061 179.907 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.566 HG21 ' OD2' ' B' ' 32' ' ' ASP . 2.2 m -131.49 150.37 52.18 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 0.783 . . . . 62.31 110.432 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.485 HD21 ' NE2' ' A' ' 14' ' ' GLN . 16.7 mt -103.17 85.7 2.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 71.23 109.331 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 24.6 t -80.62 153.76 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.114 . . . . 74.42 109.286 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.482 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 17.9 p -172.32 129.89 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 64.1 108.325 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.482 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 20.8 p 47.9 66.71 0.97 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 73.33 108.368 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.418 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 32.05 0.04 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.518 1.136 . . . . 71.53 111.012 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' B' ' 29' ' ' CYS . 12.0 tt0 -145.27 136.19 24.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 0.783 . . . . 65.32 110.308 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.566 ' OD2' HG21 ' B' ' 25' ' ' THR . 1.4 m-20 -79.31 99.12 6.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 75.13 109.252 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.502 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.6 ttm -31.47 130.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 62.3 111.048 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.494 HG21 ' CD ' ' B' ' 10' ' ' GLU . 3.6 t -82.45 161.32 3.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.401 1.063 . . . . 61.53 109.241 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.594 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.97 148.76 29.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 73.33 109.292 179.943 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.616 ' HG3' HG12 ' B' ' 6' ' ' VAL . 8.4 mm-40 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 73.12 110.346 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.604 ' HB1' ' CE1' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.318 -0.623 . . . . 75.03 109.318 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.451 ' N ' ' OE2' ' A' ' 21' ' ' GLU . 4.7 m120 40.59 90.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 1.153 . . . . 70.14 109.307 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -44.21 135.1 4.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 73.13 110.238 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.543 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 88.42 13.24 63.75 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.476 1.11 . . . . 41.21 111.005 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -104.66 149.19 25.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 73.03 109.235 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.473 HG13 ' O ' ' A' ' 16' ' ' VAL . 40.6 t -109.59 144.21 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 63.42 109.278 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.604 ' CE1' ' HB1' ' A' ' 1' ' ' ALA . 9.2 m-85 -124.98 144.91 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 73.12 111.036 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.482 ' HD2' ' CG2' ' A' ' 15' ' ' VAL . 11.2 ttpt -126.62 134.83 50.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 63.41 109.351 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.486 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 49.8 t -57.08 -31.5 65.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 73.32 108.27 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.522 ' HG3' HG21 ' A' ' 34' ' ' VAL . 5.7 mm-40 70.09 2.83 4.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 71.14 110.274 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.479 HD23 ' HB2' ' A' ' 29' ' ' CYS . 12.2 tp -123.19 -83.86 0.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 54.22 109.338 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.471 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 29.1 p -57.64 -32.11 66.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.556 1.16 . . . . 75.41 108.333 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.76 36.23 4.6 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.532 1.145 . . . . 64.12 110.989 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.512 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.6 tt0 -95.3 133.86 38.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 0.739 . . . . 75.44 110.321 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.482 ' CG2' ' HD2' ' A' ' 8' ' ' LYS . 65.9 t -118.84 134.07 63.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 74.14 109.316 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.599 HG22 ' HE1' ' A' ' 33' ' ' MET . 15.5 m -139.73 164.43 23.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 51.33 109.283 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.543 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.0 OUTLIER -115.1 162.25 17.27 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 1.108 . . . . 74.24 109.293 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.496 ' HA ' HG12 ' B' ' 16' ' ' VAL . 71.1 t -103.16 88.35 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 63.51 109.314 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.04 -43.69 74.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 62.45 109.334 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -147.69 136.42 21.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.473 1.108 . . . . 74.12 110.251 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.451 ' OE2' ' N ' ' A' ' 2' ' ' ASN . 46.4 mt-10 -77.77 156.97 30.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 72.21 110.368 179.906 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -150.97 -175.08 22.53 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.581 1.176 . . . . 55.34 111.004 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.88 45.92 1.94 Allowed Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.985 -0.846 . . . . 63.42 110.985 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -149.56 167.75 29.76 Favored Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.984 -0.846 . . . . 43.51 110.984 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.627 HG21 ' OD2' ' A' ' 32' ' ' ASP . 3.4 m -113.84 144.0 43.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 42.34 110.461 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.753 HD21 ' OE1' ' B' ' 14' ' ' GLN . 56.3 mt -73.78 113.85 11.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 74.42 109.302 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.9 t -112.37 140.6 31.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.422 1.076 . . . . 73.14 109.316 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.425 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 13.4 t -152.58 126.78 9.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 53.15 108.279 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.479 ' HB2' HD23 ' A' ' 11' ' ' LEU . 36.3 m 58.44 55.13 5.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.501 1.126 . . . . 72.42 108.331 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.51 22.14 1.57 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.483 1.114 . . . . 32.32 111.033 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.512 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 30.8 tt0 -122.15 164.25 18.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 0.781 . . . . 62.03 110.366 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.627 ' OD2' HG21 ' A' ' 25' ' ' THR . 0.1 OUTLIER -98.21 99.0 10.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 73.23 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.599 ' HE1' HG22 ' A' ' 16' ' ' VAL . 16.9 mtp -33.47 143.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 70.11 111.05 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.522 HG21 ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -96.16 161.08 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.443 1.089 . . . . 75.43 109.276 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.79 135.18 50.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.15 . . . . 75.32 109.323 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 61.54 110.341 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.424 ' O ' ' OD2' ' B' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.361 -0.607 . . . . 73.24 109.361 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.406 ' O ' ' HB2' ' B' ' 5' ' ' ASP . 1.0 OUTLIER 69.07 114.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 74.23 109.349 -179.902 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' B' ' 4' ' ' GLY . 45.3 tt0 -60.33 160.0 9.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 75.53 110.24 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' B' ' 3' ' ' GLU . . . 76.98 9.11 86.89 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.477 1.11 . . . . 73.24 110.967 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.424 ' OD2' ' O ' ' B' ' 1' ' ' ALA . 0.5 OUTLIER -89.68 158.13 17.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 0.754 . . . . 72.13 109.289 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.557 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -125.15 137.72 56.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 72.53 109.256 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.5 m-85 -129.57 126.19 37.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 74.44 111.028 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.802 ' HB2' HG22 ' B' ' 15' ' ' VAL . 31.2 tttt -124.04 163.68 20.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 71.32 109.333 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.485 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 29.0 t -105.93 167.5 9.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 64.23 108.26 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -108.82 -16.13 14.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 72.34 110.251 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.406 ' HB2' ' SG ' ' B' ' 29' ' ' CYS . 8.6 mt -97.63 -76.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 61.41 109.296 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -62.75 -27.89 69.59 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 53.23 108.306 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 72.02 27.2 70.82 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.475 1.109 . . . . 25.42 110.991 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.753 ' OE1' HD21 ' A' ' 26' ' ' LEU . 1.7 tt0 -82.13 135.68 35.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 0.727 . . . . 75.52 110.323 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.802 HG22 ' HB2' ' B' ' 8' ' ' LYS . 28.0 t -118.13 138.14 49.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 65.03 109.358 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.559 ' CG2' ' CE ' ' B' ' 33' ' ' MET . 17.0 m -144.83 162.76 13.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.48 1.113 . . . . 73.14 109.281 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.554 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.6 ttmt -108.64 159.31 16.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 63.41 109.27 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.539 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.9 t -108.03 85.29 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.565 1.165 . . . . 62.21 109.303 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.03 -40.72 78.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.117 . . . . 54.2 109.314 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -140.5 113.32 8.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 71.34 110.23 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.411 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 12.8 pt-20 -46.49 153.09 0.39 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 74.21 110.287 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.474 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -114.71 -148.26 9.56 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.542 1.151 . . . . 70.33 111.023 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -126.88 -52.46 0.15 Allowed Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.928 -0.869 . . . . 71.33 110.928 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.49 -136.73 1.12 Allowed Glycine 0 CA--C 1.53 1.009 0 N-CA-C 111.036 -0.826 . . . . 34.24 111.036 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.5 m -132.43 153.51 50.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 0.779 . . . . 41.13 110.396 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.512 HD21 ' NE2' ' A' ' 14' ' ' GLN . 13.1 mt -87.28 92.67 9.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 64.15 109.297 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.425 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 10.1 t -80.27 159.43 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.502 1.126 . . . . 61.24 109.265 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.495 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.9 p -177.21 128.59 0.16 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 74.24 108.3 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.5 p 49.44 65.33 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 51.31 108.281 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.76 29.51 0.05 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.508 1.13 . . . . 72.51 110.953 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' B' ' 29' ' ' CYS . 16.6 tt0 -142.5 140.23 31.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 0.75 . . . . 70.0 110.376 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.469 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.2 p30 -81.46 100.12 9.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 60.22 109.298 -179.913 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.559 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.2 OUTLIER -31.72 129.47 0.16 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 45.44 110.975 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.9 t -82.43 162.15 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 74.13 109.306 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.34 150.87 28.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 74.4 109.216 -179.933 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.557 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.4 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 64.41 110.382 179.889 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.499 ' HB1' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.321 -0.622 . . . . 54.55 109.321 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 11.0 p-10 -57.77 134.47 56.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.429 1.081 . . . . 54.12 109.301 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -42.88 131.79 4.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 70.32 110.3 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.34 14.1 36.65 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.419 1.075 . . . . 74.33 110.996 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -104.01 148.99 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 0.775 . . . . 75.42 109.322 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.67 136.8 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 62.35 109.293 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.588 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 8.7 m-85 -125.1 135.45 52.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 73.33 111.034 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.676 ' HG3' HG22 ' A' ' 15' ' ' VAL . 36.4 tttt -107.98 163.22 13.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 71.44 109.341 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 40.8 t -83.04 -24.7 32.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 75.12 108.286 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.477 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 5.4 mm-40 64.81 8.64 4.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 71.14 110.261 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.8 HD11 ' OE1' ' A' ' 31' ' ' GLU . 60.2 mt -129.84 -87.02 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 70.05 109.229 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -59.08 -29.33 67.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 73.12 108.304 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.92 35.17 5.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.501 1.125 . . . . 75.41 110.941 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.574 HE22 HD23 ' B' ' 26' ' ' LEU . 1.3 tt0 -90.8 131.75 36.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 0.766 . . . . 64.53 110.241 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.676 HG22 ' HG3' ' A' ' 8' ' ' LYS . 39.4 t -118.28 132.28 68.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 70.21 109.296 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.681 HG12 ' HA ' ' B' ' 18' ' ' VAL . 13.6 m -140.08 164.07 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 62.12 109.375 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.651 ' HZ1' ' HB2' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -116.47 152.69 33.52 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 63.41 109.325 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.739 ' HA ' HG12 ' B' ' 16' ' ' VAL . 10.0 t -101.18 85.32 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 60.52 109.31 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.651 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 3.1 tm? -64.82 -43.04 94.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 74.34 109.33 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.625 ' OE1' HD12 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -143.61 108.08 4.83 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.138 . . . . 61.12 110.287 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -52.92 154.3 2.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.098 . . . . 74.11 110.287 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.26 -142.67 6.31 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.562 1.164 . . . . 70.14 110.996 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.57 -42.36 0.96 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 110.992 -0.843 . . . . 74.32 110.992 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -83.76 -170.53 46.62 Favored Glycine 0 CA--C 1.531 1.033 0 N-CA-C 111.018 -0.833 . . . . 62.43 111.018 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -116.02 145.24 43.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 72.51 110.396 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 10.9 mt -70.35 125.13 25.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 75.34 109.318 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.409 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 10.1 t -119.2 149.25 21.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 72.15 109.28 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.1 t -157.06 130.04 7.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 72.43 108.297 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.2 m 58.33 43.09 20.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 51.41 108.263 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 55.82 29.16 54.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.538 1.149 . . . . 71.12 111.042 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.8 ' OE1' HD11 ' A' ' 11' ' ' LEU . 16.0 tt0 -130.43 153.25 48.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 0.791 . . . . 71.12 110.321 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -82.95 101.36 11.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 71.13 109.3 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.479 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 19.8 mtp -40.93 130.01 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 73.43 111.022 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.477 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 10.6 t -88.01 164.98 2.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 72.24 109.314 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.588 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 139.72 47.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.418 1.074 . . . . 64.44 109.236 -179.925 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.417 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 22.2 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 70.44 110.277 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.436 ' HB1' ' CZ ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.451 -0.376 0 N-CA-C 109.319 -0.623 . . . . 42.31 109.319 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.528 ' O ' ' CG1' ' B' ' 18' ' ' VAL . 13.7 m120 -163.11 132.84 4.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 72.23 109.279 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 27.1 tt0 -74.14 140.6 45.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 54.2 110.319 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.81 14.96 63.88 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.525 1.141 . . . . 74.31 111.039 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.523 ' OD2' ' CB ' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -103.79 155.6 18.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 74.2 109.313 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 38.0 t -117.78 143.13 29.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 71.01 109.311 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.735 ' CD2' HD12 ' B' ' 26' ' ' LEU . 4.8 m-85 -125.78 132.55 52.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.445 1.09 . . . . 71.32 110.976 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.539 ' HG3' HG22 ' B' ' 15' ' ' VAL . 10.9 tttt -127.4 147.63 50.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 71.41 109.36 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.408 ' O ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -90.72 171.0 9.66 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.437 1.086 . . . . 74.42 108.305 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -120.32 8.75 10.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.147 . . . . 75.42 110.348 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.591 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.1 tp -130.97 -66.27 0.75 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.154 . . . . 73.31 109.301 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.416 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 17.5 p -70.71 -15.24 62.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.34 108.291 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 56.09 47.97 77.15 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.536 1.148 . . . . 40.04 111.009 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.476 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.2 tt0 -102.6 133.77 47.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 0.781 . . . . 74.01 110.335 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.539 HG22 ' HG3' ' B' ' 8' ' ' LYS . 58.8 t -118.0 127.65 75.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 63.31 109.302 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.779 HG22 ' SD ' ' B' ' 33' ' ' MET . 22.7 m -139.29 163.41 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 41.45 109.335 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.519 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -113.55 161.75 17.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 74.43 109.245 -179.907 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.681 ' HA ' HG12 ' A' ' 16' ' ' VAL . 78.8 t -112.18 87.05 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.102 . . . . 55.13 109.267 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.426 ' N ' ' HD2' ' B' ' 17' ' ' LYS . 0.4 OUTLIER -68.11 -40.01 82.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.601 1.188 . . . . 71.43 109.272 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 16.1 tp10 -136.1 114.7 11.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 72.0 110.323 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 -40.11 154.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 75.4 110.312 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.47 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.8 170.66 19.27 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.485 1.115 . . . . 54.32 110.958 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.95 -55.91 2.43 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.04 -0.824 . . . . 71.33 111.04 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.53 -153.28 4.9 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.016 -0.834 . . . . 54.33 111.016 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -115.96 156.29 26.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.524 0.779 . . . . 70.05 110.41 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.735 HD12 ' CD2' ' B' ' 7' ' ' TYR . 6.8 mt -79.66 89.02 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.068 . . . . 74.01 109.313 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.607 HG13 ' O ' ' B' ' 31' ' ' GLU . 8.9 t -79.02 148.99 5.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 75.23 109.291 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.466 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.8 p -161.44 135.86 7.07 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.533 1.146 . . . . 53.14 108.309 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.591 ' SG ' HD23 ' B' ' 11' ' ' LEU . 20.5 p 47.31 69.26 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 74.21 108.258 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 35.57 33.62 0.05 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 22.41 110.979 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.607 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.1 OUTLIER -138.22 -164.85 1.7 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 0.777 . . . . 75.41 110.308 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -132.36 100.4 4.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 70.11 109.283 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.779 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.7 ttm -39.23 158.22 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 62.11 111.049 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -103.8 162.78 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 64.23 109.269 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.577 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.17 143.24 38.83 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.604 1.19 . . . . 71.33 109.298 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.448 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.7 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 65.22 110.364 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.484 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.329 -0.619 . . . . 65.45 109.329 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.411 ' OD1' ' OD2' ' A' ' 5' ' ' ASP . 0.1 OUTLIER 39.77 89.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 63.22 109.294 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.419 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 43.2 tt0 -38.59 147.19 0.06 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 73.2 110.345 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.41 -1.33 69.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.481 1.113 . . . . 71.21 111.024 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.411 ' OD2' ' OD1' ' A' ' 2' ' ' ASN . 1.0 OUTLIER -96.36 154.4 17.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 0.743 . . . . 55.55 109.291 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 24.5 t -115.78 142.48 28.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 53.21 109.376 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.593 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.6 m-85 -123.53 140.77 52.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.502 1.126 . . . . 70.53 111.036 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.703 ' HG3' HG22 ' A' ' 15' ' ' VAL . 6.5 tttt -120.45 127.92 52.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 75.42 109.321 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.501 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 48.6 t -52.36 -38.85 59.81 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.618 1.199 . . . . 54.42 108.372 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.52 ' HG3' HG21 ' A' ' 34' ' ' VAL . 16.6 mm-40 71.68 3.57 4.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 74.43 110.327 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.786 HD22 ' OE1' ' A' ' 31' ' ' GLU . 10.6 tp -118.6 -78.88 0.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 73.32 109.255 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.466 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 28.1 p -67.02 -31.41 71.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 1.148 . . . . 71.53 108.307 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.53 34.97 4.25 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 73.22 111.031 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.477 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.9 tt0 -97.23 138.35 34.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.57 0.806 . . . . 75.43 110.274 -179.912 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.703 HG22 ' HG3' ' A' ' 8' ' ' LYS . 89.7 t -123.84 133.83 68.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.511 1.132 . . . . 71.4 109.324 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.523 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.3 m -140.64 163.51 22.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 73.43 109.281 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 1.117 ' HZ1' HD12 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -115.46 155.22 27.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.177 . . . . 72.12 109.336 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.592 ' HA ' HG12 ' B' ' 16' ' ' VAL . 83.0 t -102.04 88.37 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 71.12 109.321 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.117 HD12 ' HZ1' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -71.79 -42.76 66.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.15 . . . . 75.32 109.241 -179.924 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.442 ' HB3' HG23 ' B' ' 15' ' ' VAL . 3.7 tp10 -137.73 121.34 17.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 74.04 110.306 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 17.1 tt0 -48.92 148.21 2.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 74.4 110.358 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.466 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -114.43 -163.97 14.75 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.534 1.146 . . . . 42.44 111.033 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.98 -55.77 0.64 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.988 -0.845 . . . . 73.05 110.988 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.5 -164.8 35.51 Favored Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.972 -0.851 . . . . 54.44 110.972 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.531 HG21 ' OD2' ' A' ' 32' ' ' ASP . 1.7 m -99.61 148.46 24.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 0.745 . . . . 72.44 110.433 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.468 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 27.7 mt -74.66 107.34 6.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 74.45 109.297 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' A' ' 31' ' ' GLU . 55.3 t -103.77 144.08 14.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 71.04 109.354 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.488 ' O ' ' HB3' ' A' ' 31' ' ' GLU . 35.1 t -146.7 136.92 23.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 75.54 108.369 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.724 ' SG ' HD23 ' A' ' 11' ' ' LEU . 23.7 p 35.36 69.45 0.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.43 108.293 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.24 52.17 2.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 65.45 111.089 -179.894 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.786 ' OE1' HD22 ' A' ' 11' ' ' LEU . 29.7 tt0 -153.35 165.0 37.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.444 0.731 . . . . 53.04 110.313 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.531 ' OD2' HG21 ' A' ' 25' ' ' THR . 0.4 OUTLIER -103.07 98.08 8.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.099 . . . . 74.52 109.336 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 6.6 mtm -38.46 158.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.571 1.17 . . . . 34.23 110.992 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.52 HG21 ' HG3' ' A' ' 10' ' ' GLU . 9.2 t -112.08 164.67 7.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 73.13 109.272 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.593 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.86 139.03 48.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 74.01 109.347 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 17.9 mm-40 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.469 1.105 . . . . 71.13 110.273 -179.94 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.308 -0.627 . . . . 61.12 109.308 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.447 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 60.0 m-80 -86.96 136.99 32.74 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.52 1.137 . . . . 74.42 109.321 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 53.8 tt0 -45.97 138.52 4.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 75.15 110.315 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 86.26 12.85 69.61 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.551 1.157 . . . . 50.11 111.002 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' B' ' 2' ' ' ASN . 3.1 m-20 -90.75 155.19 18.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 0.777 . . . . 74.44 109.21 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.474 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.0 t -121.3 141.48 41.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 73.02 109.303 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.8 m-85 -127.61 136.39 51.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 75.2 110.96 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.762 ' HG3' HG22 ' B' ' 15' ' ' VAL . 6.5 tttt -132.55 145.59 51.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 65.02 109.225 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.42 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 12.2 t -87.22 169.38 12.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 73.14 108.321 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -118.0 9.63 12.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 73.31 110.29 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.741 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.9 tp -130.69 -68.02 0.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.389 1.056 . . . . 43.02 109.256 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.425 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.0 p -69.26 -17.55 63.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 74.2 108.221 -179.88 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 58.96 45.13 95.6 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.444 1.09 . . . . 71.12 111.017 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.483 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.2 tt0 -99.19 136.73 38.72 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.513 0.772 . . . . 74.44 110.336 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.762 HG22 ' HG3' ' B' ' 8' ' ' LYS . 15.5 t -117.32 132.19 67.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 61.21 109.325 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.592 HG12 ' HA ' ' A' ' 18' ' ' VAL . 19.3 m -143.1 163.03 16.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 72.23 109.307 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.474 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -110.81 162.7 14.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 74.4 109.265 -179.922 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.523 ' HA ' HG12 ' A' ' 16' ' ' VAL . 53.2 t -112.98 86.7 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 73.51 109.292 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -38.57 75.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.606 1.191 . . . . 53.51 109.284 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.0 mt-10 -143.15 117.63 9.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 74.13 110.304 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.418 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 40.7 tt0 -47.42 157.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.543 1.152 . . . . 74.45 110.288 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.477 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -124.0 172.57 16.55 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.452 1.095 . . . . 72.51 111.017 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.89 23.96 28.0 Favored Glycine 0 CA--C 1.529 0.932 0 N-CA-C 111.0 -0.84 . . . . 62.01 111.0 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.91 -150.85 5.34 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.957 -0.857 . . . . 64.43 110.957 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.412 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 31.6 m -119.07 149.15 42.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.428 0.723 . . . . 71.25 110.423 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.44 HD21 ' NE2' ' A' ' 14' ' ' GLN . 54.2 mt -87.07 87.8 7.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 72.15 109.305 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.507 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.9 t -83.72 153.72 3.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 72.44 109.255 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.455 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 20.1 p -165.85 137.1 3.77 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 50.54 108.309 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.741 ' SG ' HD23 ' B' ' 11' ' ' LEU . 20.1 p 47.16 67.3 0.82 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 74.41 108.327 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.01 34.34 0.07 OUTLIER Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.471 1.107 . . . . 52.14 111.047 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.507 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.2 -166.39 2.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 0.783 . . . . 74.23 110.256 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.412 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 13.9 t0 -130.14 106.81 8.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 74.42 109.319 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.505 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -48.69 159.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 74.32 111.041 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.5 t -108.94 162.96 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.448 1.093 . . . . 65.34 109.32 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.87 141.06 41.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 72.23 109.296 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.474 ' HG3' HG12 ' B' ' 6' ' ' VAL . 18.3 mm-40 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 65.41 110.243 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.307 -0.627 . . . . 62.31 109.307 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 91.8 m-20 -47.89 141.92 5.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 65.13 109.269 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 -72.55 131.62 42.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 63.44 110.292 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.59 16.37 46.17 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.547 1.154 . . . . 62.53 110.998 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -98.7 146.02 26.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 0.774 . . . . 60.4 109.33 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.439 HG22 ' HG3' ' A' ' 17' ' ' LYS . 13.3 t -110.92 143.45 20.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 74.21 109.255 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 10.9 m-85 -126.64 139.88 52.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 72.34 110.983 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.493 ' HB2' HG22 ' A' ' 15' ' ' VAL . 67.5 tttt -127.2 148.07 50.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 74.03 109.339 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -86.23 160.88 19.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 70.35 108.271 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.963 ' O ' HD23 ' A' ' 11' ' ' LEU . 9.9 mm-40 -115.64 24.79 11.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.073 . . . . 74.24 110.275 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.963 HD23 ' O ' ' A' ' 10' ' ' GLU . 15.8 mt -132.96 -77.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 73.15 109.319 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.6 p -69.61 -45.28 68.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 43.33 108.277 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.02 32.33 4.1 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.539 1.149 . . . . 71.34 111.01 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.569 ' OE1' HG13 ' A' ' 16' ' ' VAL . 1.2 tt0 -84.84 138.7 32.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 0.769 . . . . 70.53 110.316 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.663 HG21 ' OE2' ' B' ' 20' ' ' GLU . 89.0 t -122.39 137.04 57.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 64.21 109.288 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.569 HG13 ' OE1' ' A' ' 14' ' ' GLN . 14.3 m -143.43 162.46 16.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 62.21 109.305 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.498 ' O ' ' CB ' ' B' ' 16' ' ' VAL . 0.6 OUTLIER -108.64 163.55 13.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 74.13 109.313 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.572 ' HA ' HG12 ' B' ' 16' ' ' VAL . 42.4 t -112.81 87.37 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 44.12 109.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -71.03 -41.25 71.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.103 . . . . 62.34 109.361 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -144.84 112.87 6.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 73.23 110.256 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.5 pt-20 -46.65 154.91 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 74.32 110.212 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.442 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -114.44 -154.06 10.87 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.447 1.092 . . . . 35.35 111.059 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.2 -53.12 0.8 Allowed Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.965 -0.854 . . . . 62.55 110.965 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.52 -170.32 42.1 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.036 -0.825 . . . . 72.24 111.036 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.8 t -93.77 153.94 18.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.52 0.777 . . . . 52.1 110.385 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.621 HD21 ' NE2' ' B' ' 14' ' ' GLN . 48.6 mt -81.96 111.39 18.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 70.42 109.309 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.921 HG13 ' O ' ' A' ' 31' ' ' GLU . 24.8 t -99.24 139.39 21.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 71.44 109.21 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.416 ' O ' ' C ' ' A' ' 29' ' ' CYS . 49.8 t -137.84 133.03 33.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.432 1.083 . . . . 75.44 108.324 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.673 ' SG ' HD12 ' A' ' 11' ' ' LEU . 9.5 p 40.69 74.33 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 1.171 . . . . 63.05 108.321 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 36.75 41.25 0.56 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.547 1.154 . . . . 64.43 110.995 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.953 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -145.41 -167.19 2.63 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 0.738 . . . . 71.2 110.283 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 10.3 m-20 -128.02 111.37 13.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.585 1.178 . . . . 73.11 109.265 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.544 ' CE ' ' CG2' ' A' ' 16' ' ' VAL . 4.5 mtm -44.93 164.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 74.12 111.018 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 4.7 t -115.03 160.0 14.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 63.31 109.345 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.32 132.63 53.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.13 109.315 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.428 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 30.6 mm-40 . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 54.13 110.285 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.742 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.307 -0.627 . . . . 43.34 109.307 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -71.93 147.68 46.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 61.23 109.324 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 42.6 tt0 -49.16 120.86 4.29 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 61.11 110.343 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.526 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . 102.47 10.05 39.52 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.571 1.169 . . . . 74.41 111.029 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -87.9 152.11 22.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 0.79 . . . . 74.55 109.317 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.446 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -120.07 136.75 56.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 72.23 109.308 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.556 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 6.1 m-85 -129.69 128.74 43.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.147 . . . . 73.43 111.009 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.605 ' CG ' HG22 ' B' ' 15' ' ' VAL . 5.5 ttpp -126.62 161.24 28.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 64.02 109.239 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.447 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 7.4 t -95.85 172.64 7.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 72.33 108.336 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 10.0 mm-40 -118.61 10.26 12.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 73.25 110.357 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 4.6 tp -136.85 -68.0 0.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 73.21 109.304 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 15.6 p -66.71 -12.1 57.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 44.41 108.323 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 52.71 45.09 60.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.489 1.118 . . . . 72.3 111.033 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.621 ' NE2' HD21 ' A' ' 26' ' ' LEU . 2.0 tt0 -95.38 137.09 34.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 0.778 . . . . 75.05 110.303 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.605 HG22 ' CG ' ' B' ' 8' ' ' LYS . 91.0 t -118.21 132.77 67.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 75.45 109.335 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.572 HG12 ' HA ' ' A' ' 18' ' ' VAL . 9.8 m -140.66 163.4 22.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.438 1.086 . . . . 75.04 109.313 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.526 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 1.6 tttt -110.06 167.93 9.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.101 . . . . 62.44 109.314 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.742 HG21 ' HB1' ' B' ' 1' ' ' ALA . 48.6 t -115.16 89.08 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.457 1.098 . . . . 70.24 109.271 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.489 ' CB ' HG12 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -72.03 -41.31 67.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 71.14 109.402 179.908 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.663 ' OE2' HG21 ' A' ' 15' ' ' VAL . 5.4 mt-10 -140.81 128.88 22.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 74.32 110.26 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -44.07 162.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.397 1.06 . . . . 71.13 110.301 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.459 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -143.9 130.58 4.08 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.504 1.128 . . . . 71.33 110.925 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.81 40.47 3.03 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.016 -0.833 . . . . 64.24 111.016 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -144.78 -153.23 5.81 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.939 -0.864 . . . . 44.23 110.939 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 7.3 m -123.43 142.71 50.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 0.762 . . . . 65.01 110.361 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.403 HD21 ' OE1' ' A' ' 14' ' ' GLN . 24.7 mt -94.8 88.81 5.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 63.22 109.329 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -87.72 153.44 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 72.35 109.301 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.458 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.8 p -170.34 131.67 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 64.22 108.272 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.481 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.17 65.37 1.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 72.5 108.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.422 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.16 35.19 0.1 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.466 1.104 . . . . 53.22 111.034 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -147.76 133.03 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 0.796 . . . . 63.21 110.352 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -77.2 100.53 5.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 75.25 109.281 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.47 ' SD ' HG22 ' B' ' 16' ' ' VAL . 5.8 ttm -42.38 133.76 3.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 1.167 . . . . 71.5 111.033 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 6.0 t -89.46 161.08 2.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.568 1.167 . . . . 75.04 109.29 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -103.48 146.44 28.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.23 109.292 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.455 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 12.3 mm-40 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 63.42 110.301 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.409 ' O ' ' OE1' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.322 -0.622 . . . . 55.0 109.322 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.567 ' O ' ' C ' ' A' ' 3' ' ' GLU . 9.2 p30 -84.87 123.87 30.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 40.21 109.319 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.567 ' C ' ' O ' ' A' ' 2' ' ' ASN . 33.7 tt0 -23.88 132.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 72.32 110.337 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.42 10.31 44.89 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.508 1.13 . . . . 62.53 111.004 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.446 ' CG ' ' O ' ' A' ' 2' ' ' ASN . 5.5 m-20 -86.12 128.61 34.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 0.782 . . . . 72.55 109.269 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.6 HG12 ' HG3' ' A' ' 36' ' ' GLN . 12.3 t -105.84 132.97 51.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 61.0 109.218 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.9 m-85 -123.43 156.81 34.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 73.14 111.027 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.685 ' HG3' HG22 ' A' ' 15' ' ' VAL . 84.5 tttt -144.97 146.16 31.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 74.14 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.428 ' HB3' ' H ' ' A' ' 14' ' ' GLN . 5.4 t -80.86 155.85 26.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 73.44 108.296 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.8 mm-40 -106.24 23.85 13.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 75.44 110.359 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.749 HD23 ' CB ' ' A' ' 29' ' ' CYS . 3.2 tp -144.94 -69.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 63.21 109.32 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.436 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.1 p -75.68 -10.79 59.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.24 108.311 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.06 44.96 92.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.439 1.087 . . . . 75.44 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.877 ' OE1' HD21 ' B' ' 26' ' ' LEU . 1.8 tt0 -93.18 119.17 32.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 71.42 110.253 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.685 HG22 ' HG3' ' A' ' 8' ' ' LYS . 21.0 t -102.61 137.11 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 61.53 109.329 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.706 HG12 ' O ' ' B' ' 17' ' ' LYS . 2.3 m -142.73 165.18 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.466 1.104 . . . . 61.32 109.335 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.596 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -116.53 155.7 28.19 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 72.2 109.265 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.539 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 69.4 t -107.2 86.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 60.42 109.334 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.633 HD13 ' O ' ' A' ' 19' ' ' LEU . 2.8 tm? -71.41 -42.91 67.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 70.1 109.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 21' ' ' GLU . 2.4 tp10 -132.94 113.15 12.51 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.536 1.147 . . . . 70.42 110.269 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.435 ' O ' ' O ' ' A' ' 20' ' ' GLU . 24.3 mt-10 -39.6 161.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 64.44 110.341 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.428 ' HA3' ' NE2' ' B' ' 14' ' ' GLN . . . -131.5 171.37 21.2 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.592 1.182 . . . . 62.44 111.018 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.25 30.27 10.71 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 111.064 -0.814 . . . . 74.22 111.064 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.78 162.62 36.36 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.017 -0.833 . . . . 72.34 111.017 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.1 t -81.21 140.31 35.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 65.31 110.411 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.542 HD21 ' NE2' ' B' ' 14' ' ' GLN . 22.3 mt -76.36 108.63 9.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 73.13 109.303 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.506 HG13 ' O ' ' A' ' 31' ' ' GLU . 2.1 t -95.35 150.07 4.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 72.41 109.269 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.4 t -158.49 133.29 8.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 44.11 108.312 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.749 ' CB ' HD23 ' A' ' 11' ' ' LEU . 59.6 m 55.62 55.94 6.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 64.03 108.339 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.28 22.01 1.34 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.479 1.112 . . . . 52.03 111.011 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.506 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -126.48 -165.95 1.51 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 0.728 . . . . 71.14 110.314 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -123.64 108.15 12.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 74.33 109.239 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.561 ' HE1' HG21 ' A' ' 16' ' ' VAL . 5.0 mtm -41.35 155.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.542 1.151 . . . . 75.31 111.045 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.404 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 3.9 t -105.63 163.83 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 61.41 109.259 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.01 134.99 54.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.482 1.114 . . . . 73.3 109.264 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.6 ' HG3' HG12 ' A' ' 6' ' ' VAL . 25.7 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 71.31 110.301 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.694 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.313 -0.625 . . . . 64.54 109.313 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.457 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 23.2 p30 -82.55 145.35 29.79 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.453 1.096 . . . . 73.24 109.309 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 40.2 tt0 -40.02 137.32 0.99 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.097 . . . . 73.32 110.275 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.413 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 87.7 6.17 77.08 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.452 1.095 . . . . 73.12 111.003 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.457 ' OD2' ' N ' ' B' ' 2' ' ' ASN . 2.1 m-20 -84.77 155.76 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 0.793 . . . . 71.42 109.289 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.9 t -125.15 138.07 55.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 75.22 109.255 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.538 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.7 m-85 -128.91 128.03 42.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 74.24 111.034 179.942 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.583 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 1.5 ttpm? -122.55 158.18 30.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 73.24 109.261 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.438 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.3 t -92.87 170.35 9.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.116 . . . . 75.15 108.306 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -117.54 10.74 13.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.561 1.163 . . . . 75.14 110.305 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.797 HD23 ' SG ' ' B' ' 29' ' ' CYS . 1.5 tp -134.79 -68.21 0.54 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 70.23 109.347 179.911 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.44 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -70.38 -12.53 61.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 64.01 108.309 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.91 46.07 69.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.476 1.11 . . . . 52.43 110.977 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.583 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -91.68 144.8 25.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 0.784 . . . . 74.13 110.281 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.519 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 28.9 t -117.88 131.85 69.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 71.21 109.248 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.596 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 28.7 m -141.82 162.17 20.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 75.13 109.276 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.706 ' O ' HG12 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -115.53 166.66 11.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 73.32 109.325 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.694 HG21 ' HB1' ' B' ' 1' ' ' ALA . 40.1 t -114.47 88.14 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 75.44 109.238 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.21 -40.72 82.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 74.33 109.279 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.445 ' HB2' HG23 ' A' ' 15' ' ' VAL . 0.3 OUTLIER -139.27 113.59 8.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.433 1.083 . . . . 74.25 110.311 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.482 ' CG ' ' O ' ' B' ' 1' ' ' ALA . 52.1 tt0 -49.92 159.05 0.44 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 72.35 110.319 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.427 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -140.75 -165.31 10.26 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.455 1.097 . . . . 65.42 111.032 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -138.38 50.67 0.8 Allowed Glycine 0 CA--C 1.531 1.037 0 N-CA-C 110.951 -0.86 . . . . 71.42 110.951 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.49 -152.97 5.96 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.006 -0.838 . . . . 53.45 111.006 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.564 HG23 ' OD1' ' B' ' 32' ' ' ASP . 2.9 m -125.28 139.25 53.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 0.773 . . . . 72.32 110.324 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.877 HD21 ' OE1' ' A' ' 14' ' ' GLN . 36.4 mt -93.86 91.52 6.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 63.2 109.287 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 8.7 t -84.06 156.68 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 52.21 109.28 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.43 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 3.4 p -174.02 128.05 0.38 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.564 1.165 . . . . 44.43 108.343 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.797 ' SG ' HD23 ' B' ' 11' ' ' LEU . 12.5 p 49.39 64.43 1.75 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.466 1.103 . . . . 52.22 108.305 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.96 29.54 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.471 1.107 . . . . 54.42 110.985 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.454 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.7 126.45 19.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 0.72 . . . . 71.3 110.316 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.564 ' OD1' HG23 ' B' ' 25' ' ' THR . 47.2 t0 -74.49 100.62 3.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 71.44 109.279 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.496 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.59 123.72 3.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 70.22 111.009 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 9.9 t -81.2 162.83 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 63.33 109.326 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.538 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.36 141.19 37.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.158 . . . . 72.24 109.321 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.435 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 10.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 70.41 110.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.443 ' CB ' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.351 -0.611 . . . . 75.11 109.351 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.433 ' CB ' ' CG ' ' A' ' 5' ' ' ASP . 2.0 m120 -112.52 127.09 55.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 65.12 109.322 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 50.9 tt0 -63.02 105.58 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 51.35 110.331 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.489 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 102.26 17.07 21.22 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.463 1.102 . . . . 43.01 111.019 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.433 ' CG ' ' CB ' ' A' ' 2' ' ' ASN . 2.9 m-20 -110.48 148.3 32.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 0.747 . . . . 74.43 109.299 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.62 HG22 ' HG3' ' A' ' 17' ' ' LYS . 50.7 t -108.99 144.47 17.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 63.11 109.258 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.55 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.1 m-85 -128.01 143.5 51.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 72.52 110.958 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.566 ' HD2' HG22 ' A' ' 15' ' ' VAL . 10.4 tttt -123.95 130.9 53.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 70.11 109.33 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.422 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 42.9 t -51.36 -33.06 28.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 51.14 108.294 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.499 ' HG3' HG21 ' A' ' 34' ' ' VAL . 3.4 mm-40 67.89 5.75 4.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 73.24 110.23 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.651 HD23 ' HB2' ' A' ' 29' ' ' CYS . 8.2 tp -124.25 -76.33 0.59 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.493 1.12 . . . . 61.35 109.281 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.457 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 31.8 p -67.96 -28.2 67.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 63.34 108.267 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.407 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 96.39 36.31 5.18 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.5 1.125 . . . . 51.31 111.038 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.645 ' NE2' HD21 ' B' ' 26' ' ' LEU . 8.1 tt0 -94.48 134.04 37.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.393 0.702 . . . . 61.41 110.262 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.566 HG22 ' HD2' ' A' ' 8' ' ' LYS . 44.2 t -118.24 131.43 71.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.444 1.09 . . . . 74.44 109.246 -179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.818 HG21 ' CE ' ' A' ' 33' ' ' MET . 14.8 m -141.0 164.7 20.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 75.43 109.301 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.62 ' HG3' HG22 ' A' ' 6' ' ' VAL . 0.7 OUTLIER -117.62 161.35 19.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 74.24 109.287 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.681 ' HA ' HG12 ' B' ' 16' ' ' VAL . 75.5 t -109.78 86.44 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 63.03 109.273 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.5 -42.35 78.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 73.15 109.384 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -139.28 123.05 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 65.31 110.289 179.929 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.457 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 23.9 tt0 -69.04 149.51 48.67 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 75.53 110.323 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.457 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -135.17 -179.85 16.96 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 53.1 111.02 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -94.11 45.64 2.26 Favored Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.978 -0.849 . . . . 62.33 110.978 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.78 150.35 20.2 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.611 0.83 . . . . 74.52 111.058 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.6 t -89.53 143.56 26.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 63.45 110.435 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 9.3 mt -75.06 120.86 21.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 51.24 109.319 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.697 HG13 ' O ' ' A' ' 31' ' ' GLU . 3.5 t -113.88 144.68 20.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 73.14 109.3 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -151.37 130.59 12.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 72.23 108.3 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.651 ' HB2' HD23 ' A' ' 11' ' ' LEU . 61.6 m 58.97 51.38 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 64.41 108.344 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.73 20.36 4.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.504 1.127 . . . . 42.35 111.015 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.697 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.2 OUTLIER -120.35 -176.8 3.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 73.41 110.347 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -112.69 107.98 16.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.452 1.095 . . . . 75.53 109.307 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.818 ' CE ' HG21 ' A' ' 16' ' ' VAL . 0.6 OUTLIER -42.01 152.14 0.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 72.11 111.023 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.499 HG21 ' HG3' ' A' ' 10' ' ' GLU . 11.7 t -103.29 164.2 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 64.1 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.55 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -108.08 131.96 54.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 73.21 109.269 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.529 ' HG3' HG12 ' A' ' 6' ' ' VAL . 20.0 mm-40 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 62.03 110.243 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.413 ' O ' ' CG ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.27 -0.641 . . . . 72.41 109.27 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 30.3 m-80 -111.41 139.72 46.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 73.01 109.329 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 46.4 tt0 -49.0 112.36 0.61 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.495 1.122 . . . . 64.21 110.305 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.423 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 114.11 12.13 11.43 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.561 1.163 . . . . 33.22 110.98 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -93.5 153.49 18.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 0.74 . . . . 74.23 109.347 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.443 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.5 t -121.84 139.54 48.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.505 1.128 . . . . 73.41 109.292 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.576 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -126.09 136.38 52.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 74.53 110.939 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.467 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -131.92 145.88 51.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.54 1.15 . . . . 63.41 109.277 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.448 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 9.3 t -89.03 170.92 10.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 53.42 108.321 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -119.22 8.35 11.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 72.23 110.306 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.631 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.3 tp -130.61 -67.89 0.71 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.391 1.057 . . . . 62.35 109.307 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.1 p -69.83 -14.61 62.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 72.13 108.283 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.02 47.35 73.56 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.425 1.078 . . . . 51.42 110.921 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.467 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 2.5 tt0 -100.42 134.15 43.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 0.757 . . . . 72.43 110.264 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 63.9 t -117.37 128.94 74.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 74.44 109.328 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.681 HG12 ' HA ' ' A' ' 18' ' ' VAL . 8.3 m -139.3 163.66 25.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.571 1.169 . . . . 73.21 109.258 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.515 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.0 OUTLIER -112.88 160.25 18.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 65.21 109.296 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.615 ' HA ' HG12 ' A' ' 16' ' ' VAL . 74.0 t -108.25 84.32 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 51.24 109.326 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.52 -42.71 99.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 72.1 109.289 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.407 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -145.6 117.37 8.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 73.31 110.267 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 68.3 tt0 -40.24 159.37 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 64.34 110.288 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.448 ' N ' ' OE1' ' A' ' 14' ' ' GLN . . . -123.58 -146.58 7.08 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.468 1.105 . . . . 52.41 110.95 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -127.13 -52.73 0.15 Allowed Glycine 0 CA--C 1.53 0.973 0 N-CA-C 111.097 -0.801 . . . . 74.31 111.097 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -82.82 -154.06 14.72 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 110.991 -0.844 . . . . 72.12 110.991 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -107.71 157.71 17.88 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 0.765 . . . . 63.54 110.431 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.645 HD21 ' NE2' ' A' ' 14' ' ' GLN . 88.4 mt -89.84 91.24 8.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 62.02 109.357 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.487 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 2.6 t -78.71 155.7 4.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 43.2 109.287 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.46 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 19.0 p -167.82 136.05 2.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 32.14 108.317 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.631 ' SG ' HD23 ' B' ' 11' ' ' LEU . 19.3 p 47.75 66.42 1.04 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 71.33 108.322 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.411 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.62 32.38 0.06 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.517 1.136 . . . . 75.53 111.029 -179.905 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -137.41 -163.1 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 71.01 110.285 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.72 104.87 7.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.2 109.263 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.576 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -45.66 158.07 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 73.14 110.98 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.8 t -107.68 163.67 5.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 71.31 109.326 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.576 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.37 141.56 46.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 74.04 109.32 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.443 ' HG3' HG12 ' B' ' 6' ' ' VAL . 15.7 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.42 1.075 . . . . 53.33 110.291 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.501 ' HB1' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.359 -0.608 . . . . 50.12 109.359 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 27.0 m-20 61.97 123.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.11 . . . . 55.34 109.298 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.403 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 53.6 tt0 -52.29 149.07 5.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.509 1.131 . . . . 53.31 110.36 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.432 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 88.12 2.4 80.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 70.11 111.002 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.409 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.8 m-20 -100.69 146.46 27.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 0.771 . . . . 71.31 109.292 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.2 t -111.48 141.58 26.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 60.23 109.307 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.583 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 6.9 m-85 -123.27 137.73 54.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.547 1.154 . . . . 74.43 111.02 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.487 ' CD ' HG22 ' A' ' 15' ' ' VAL . 35.2 tttt -116.38 141.09 48.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 61.23 109.291 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -61.71 -25.88 67.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.54 1.15 . . . . 33.31 108.311 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 64.76 9.38 5.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 74.23 110.277 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 41.6 mt -129.78 -85.8 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.401 1.063 . . . . 74.12 109.321 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.0 p -58.61 -33.07 69.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 75.22 108.263 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 100.65 37.26 3.77 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.502 1.126 . . . . 65.13 111.008 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.519 ' OE1' HG13 ' A' ' 16' ' ' VAL . 1.4 tt0 -94.17 126.74 39.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 0.768 . . . . 74.13 110.328 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.487 HG22 ' CD ' ' A' ' 8' ' ' LYS . 40.6 t -111.24 133.14 57.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 64.54 109.328 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.82 HG21 ' HE1' ' A' ' 33' ' ' MET . 6.4 m -140.54 165.39 20.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 64.35 109.3 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.522 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -119.52 156.67 29.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 63.43 109.293 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' B' ' 16' ' ' VAL . 68.5 t -102.61 87.8 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 75.24 109.369 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -42.8 71.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 52.34 109.287 -179.921 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.5 tp10 -144.02 109.53 5.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 1.07 . . . . 62.21 110.348 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -64.67 149.39 49.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 73.23 110.26 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.02 -171.55 12.62 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.469 1.106 . . . . 73.14 111.065 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.91 49.12 1.78 Allowed Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.995 -0.842 . . . . 75.12 110.995 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.8 170.99 34.27 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.976 -0.85 . . . . 74.03 110.976 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.9 m -113.43 141.04 47.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.438 0.728 . . . . 72.01 110.436 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.574 HD21 ' NE2' ' B' ' 14' ' ' GLN . 5.3 mt -81.14 121.56 26.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 72.23 109.345 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -113.89 152.33 15.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 63.31 109.286 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 27.4 t -160.4 129.14 4.81 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.512 1.133 . . . . 74.33 108.32 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 85.1 m 61.67 40.73 12.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.586 1.179 . . . . 55.33 108.322 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.78 24.17 57.02 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.522 1.139 . . . . 71.32 110.927 179.903 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.432 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.9 tt0 -128.36 157.87 39.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.608 0.828 . . . . 72.35 110.321 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.432 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 1.3 m-20 -86.97 101.88 13.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.11 109.275 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.82 ' HE1' HG21 ' A' ' 16' ' ' VAL . 1.6 mtm -38.71 127.75 1.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.5 110.927 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 8.0 t -82.1 163.21 3.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 75.44 109.317 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.583 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.49 146.81 36.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.15 . . . . 74.44 109.318 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.401 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 12.7 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 50.52 110.318 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.62 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.282 -0.636 . . . . 61.43 109.282 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.439 ' O ' ' O ' ' B' ' 3' ' ' GLU . 37.1 m-80 -114.63 48.42 1.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 74.23 109.353 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.676 ' HA ' HG12 ' B' ' 18' ' ' VAL . 22.1 tt0 58.36 149.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 74.44 110.296 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.535 ' HA2' ' CE ' ' B' ' 17' ' ' LYS . . . 72.12 4.47 59.59 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.486 1.116 . . . . 71.23 111.001 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.546 ' O ' HG23 ' B' ' 18' ' ' VAL . 0.2 OUTLIER -95.87 143.97 26.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 0.802 . . . . 74.14 109.311 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.639 HG12 ' HG3' ' B' ' 36' ' ' GLN . 13.5 t -105.82 139.29 27.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 71.33 109.296 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.579 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -130.07 127.93 40.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 74.33 111.059 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.546 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 16.7 tttt -125.82 164.12 21.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 62.41 109.314 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.465 ' O ' ' HG2' ' B' ' 8' ' ' LYS . 8.4 t -100.9 170.32 8.38 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 1.117 . . . . 60.4 108.307 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.724 ' HG3' HG21 ' B' ' 34' ' ' VAL . 0.8 OUTLIER -116.45 10.98 14.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 71.34 110.229 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.605 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.5 tp -135.91 -68.96 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 60.42 109.261 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.433 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 21.6 p -63.47 -16.27 60.15 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 74.43 108.297 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.08 41.75 92.73 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.502 1.126 . . . . 62.54 110.935 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.574 ' NE2' HD21 ' A' ' 26' ' ' LEU . 4.4 tt0 -97.75 136.01 38.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.409 0.711 . . . . 65.04 110.334 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.496 HG22 ' CD ' ' B' ' 8' ' ' LYS . 38.6 t -119.07 133.47 65.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 50.33 109.288 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' A' ' 18' ' ' VAL . 8.5 m -142.41 162.86 18.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.167 . . . . 65.51 109.331 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.535 ' CE ' ' HA2' ' B' ' 4' ' ' GLY . 0.2 OUTLIER -110.14 164.41 12.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 70.13 109.314 -179.947 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.676 HG12 ' HA ' ' B' ' 3' ' ' GLU . 93.9 t -112.29 86.16 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 52.24 109.311 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.475 ' HB3' ' CG1' ' A' ' 15' ' ' VAL . 0.5 OUTLIER -64.92 -41.86 95.2 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 64.12 109.304 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.459 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 4.2 tp10 -143.27 127.79 17.96 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.561 1.163 . . . . 74.33 110.331 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.46 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 33.3 tt0 -61.7 158.0 16.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 63.12 110.27 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.46 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -139.58 -176.86 15.14 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.494 1.121 . . . . 71.43 110.945 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -119.69 47.52 1.02 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 111.04 -0.824 . . . . 54.53 111.04 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.9 -153.4 5.86 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.025 -0.83 . . . . 75.3 111.025 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.491 HG21 ' OD2' ' B' ' 32' ' ' ASP . 15.0 m -127.48 143.98 51.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.774 . . . . 73.22 110.396 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 ' OE1' ' A' ' 14' ' ' GLN . 19.7 mt -93.59 84.04 4.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 73.4 109.244 -179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.452 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 5.6 t -82.83 161.15 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 74.55 109.284 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.452 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 15.1 p -177.93 130.71 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.431 1.082 . . . . 63.43 108.322 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.605 ' SG ' HD23 ' B' ' 11' ' ' LEU . 17.8 p 46.52 65.05 1.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.166 . . . . 74.32 108.327 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.41 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.01 38.17 0.3 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.471 1.107 . . . . 74.02 111.022 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -149.16 144.0 26.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 71.42 110.372 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.491 ' OD2' HG21 ' B' ' 25' ' ' THR . 2.5 t0 -84.77 98.53 10.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.594 1.184 . . . . 53.13 109.313 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.596 ' CE ' HG21 ' B' ' 16' ' ' VAL . 2.0 ttm -37.73 129.42 1.13 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 75.11 111.022 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.724 HG21 ' HG3' ' B' ' 10' ' ' GLU . 3.2 t -80.79 160.02 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.152 . . . . 40.32 109.253 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.579 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.75 151.22 24.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 72.15 109.309 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.639 ' HG3' HG12 ' B' ' 6' ' ' VAL . 6.2 mm-40 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.46 1.1 . . . . 74.01 110.297 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.61 ' HB2' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.314 -0.624 . . . . 53.51 109.314 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -134.8 146.49 49.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 70.12 109.373 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.1 tt0 -52.52 115.1 1.61 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 70.22 110.273 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 105.07 5.66 40.54 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.515 1.134 . . . . 53.23 110.982 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -92.59 148.21 22.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 0.75 . . . . 72.22 109.326 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 4.6 t -110.82 140.15 31.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 64.3 109.331 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.61 ' OH ' ' HB2' ' A' ' 1' ' ' ALA . 6.8 m-85 -123.39 139.7 53.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 73.42 110.992 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.605 ' HG3' HG22 ' A' ' 15' ' ' VAL . 60.3 tttt -120.22 126.87 51.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 74.12 109.295 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.446 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 46.4 t -49.4 -31.17 9.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.579 1.174 . . . . 64.32 108.226 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.446 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.2 mm-40 69.71 4.24 4.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 72.41 110.31 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.426 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 6.1 mt -122.92 -85.8 0.65 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 53.11 109.275 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 27.7 p -57.8 -36.96 72.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 54.3 108.26 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.49 35.69 2.81 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.442 1.089 . . . . 72.33 110.951 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.86 ' OE1' HD21 ' B' ' 26' ' ' LEU . 3.5 tt0 -93.53 126.68 38.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 0.771 . . . . 74.32 110.28 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.605 HG22 ' HG3' ' A' ' 8' ' ' LYS . 25.9 t -118.18 126.96 75.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.432 1.082 . . . . 74.52 109.316 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.717 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.3 m -138.67 164.51 26.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 51.13 109.338 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.613 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -116.65 149.95 38.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.592 1.183 . . . . 60.01 109.326 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.842 ' HA ' HG12 ' B' ' 16' ' ' VAL . 55.0 t -95.96 85.2 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 64.55 109.278 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 36.2 tp -65.62 -42.53 91.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.358 1.036 . . . . 74.53 109.309 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 21.4 tp10 -140.32 119.2 12.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 74.34 110.292 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -66.48 151.94 46.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 74.21 110.282 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.38 -179.53 17.64 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.499 1.124 . . . . 40.44 110.972 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -93.53 48.79 2.34 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.976 -0.85 . . . . 73.02 110.976 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.05 151.87 23.03 Favored Glycine 0 CA--C 1.531 1.053 0 N-CA-C 110.978 -0.849 . . . . 53.22 110.978 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.3 t -92.93 145.18 24.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.774 . . . . 50.42 110.408 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.678 HD21 ' NE2' ' B' ' 14' ' ' GLN . 13.2 mt -83.69 111.08 18.82 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.093 . . . . 60.51 109.255 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.474 HG22 ' O ' ' A' ' 31' ' ' GLU . 1.6 t -107.56 149.76 10.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 73.32 109.266 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.2 t -158.83 134.41 8.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 71.34 108.307 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 80.2 m 57.78 51.47 9.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.439 1.087 . . . . 73.31 108.253 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 49.79 26.38 8.05 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.444 1.09 . . . . 64.44 111.045 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.559 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 0.3 OUTLIER -131.46 -178.95 5.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 71.35 110.285 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.559 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 2.4 p-10 -109.52 102.49 11.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 73.51 109.28 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.629 ' HE2' ' HB3' ' A' ' 26' ' ' LEU . 7.2 mtm -33.81 149.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.553 1.158 . . . . 74.55 111.036 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.415 HG12 ' N ' ' A' ' 35' ' ' LYS . 16.8 t -101.72 163.93 3.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.58 1.175 . . . . 75.34 109.316 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.595 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -115.9 138.79 50.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 55.13 109.323 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 22.5 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.6 1.188 . . . . 72.32 110.361 179.978 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.449 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.32 -0.622 . . . . 53.3 109.32 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.401 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 89.8 m-20 -50.46 135.38 22.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 74.0 109.27 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -52.35 141.96 18.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 75.04 110.275 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.7 13.2 81.86 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.517 1.135 . . . . 75.44 111.034 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.401 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 42.6 m-20 -94.96 143.52 26.41 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.46 0.741 . . . . 74.21 109.245 -179.924 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.536 HG22 ' HG3' ' B' ' 17' ' ' LYS . 15.5 t -104.92 138.89 27.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 74.24 109.283 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.633 ' CZ ' ' HB2' ' B' ' 35' ' ' LYS . 12.4 m-85 -123.26 129.13 50.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 40.13 111.041 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.612 ' HG3' HG22 ' B' ' 15' ' ' VAL . 1.0 OUTLIER -128.09 151.75 48.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.575 1.172 . . . . 75.11 109.248 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.442 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 20.2 t -97.32 168.06 10.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.22 108.349 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 44.2 mm-40 -111.35 -2.89 15.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 71.54 110.25 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 1.039 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -114.0 -76.42 0.58 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 74.34 109.309 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.9 p -60.57 -26.42 66.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.589 1.181 . . . . 63.23 108.351 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 69.92 28.99 71.17 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.53 1.144 . . . . 70.03 110.989 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.678 ' NE2' HD21 ' A' ' 26' ' ' LEU . 2.2 tt0 -81.17 140.16 35.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 0.79 . . . . 72.34 110.297 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.612 HG22 ' HG3' ' B' ' 8' ' ' LYS . 39.5 t -123.04 130.7 74.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.454 1.096 . . . . 70.33 109.358 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.842 HG12 ' HA ' ' A' ' 18' ' ' VAL . 23.1 m -139.83 163.62 24.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 52.0 109.3 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.536 ' HG3' HG22 ' B' ' 6' ' ' VAL . 1.1 tttt -111.56 161.04 16.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 64.33 109.252 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.717 ' HA ' HG12 ' A' ' 16' ' ' VAL . 61.2 t -108.29 87.02 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.563 1.164 . . . . 70.54 109.331 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' B' ' 19' ' ' LEU . 0.2 OUTLIER -67.1 -42.02 85.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 74.04 109.259 -179.974 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 21' ' ' GLU . 22.1 tp10 -139.41 123.63 18.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 65.05 110.291 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.416 ' O ' ' O ' ' B' ' 20' ' ' GLU . 46.5 mt-10 -38.36 158.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 73.01 110.295 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.458 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -131.46 150.18 19.42 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.492 1.12 . . . . 74.54 110.995 179.929 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.76 37.95 3.45 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.997 -0.841 . . . . 73.11 110.997 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.6 -147.21 4.62 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.94 -0.864 . . . . 55.54 110.94 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 5.7 m -130.21 147.89 51.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 52.3 110.387 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.86 HD21 ' OE1' ' A' ' 14' ' ' GLN . 28.4 mt -92.66 90.8 7.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 75.22 109.255 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.6 HG13 ' O ' ' B' ' 31' ' ' GLU . 8.9 t -81.24 147.95 5.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.576 1.173 . . . . 62.34 109.331 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.502 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 26.1 p -162.38 137.81 7.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 65.1 108.272 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 1.039 ' SG ' HD12 ' B' ' 11' ' ' LEU . 30.5 p 47.46 67.61 0.78 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.075 . . . . 73.45 108.329 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.406 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.68 32.65 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.5 1.125 . . . . 51.2 111.039 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.6 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -139.37 -163.93 1.58 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.549 0.793 . . . . 73.41 110.332 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -132.35 103.33 6.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 70.03 109.282 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.416 ' HG3' ' SG ' ' B' ' 28' ' ' CYS . 6.5 ttm -39.6 155.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.547 1.154 . . . . 73.02 111.001 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -103.09 158.29 4.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 64.31 109.274 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.633 ' HB2' ' CZ ' ' B' ' 7' ' ' TYR . 2.9 tptt -107.08 134.32 50.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 74.41 109.329 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.455 ' N ' ' HD2' ' B' ' 35' ' ' LYS . 19.3 mm-40 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 72.3 110.273 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.418 ' O ' ' O ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.348 -0.612 . . . . 71.01 109.348 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.418 ' O ' ' O ' ' A' ' 1' ' ' ALA . 79.4 m-20 45.55 94.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 74.24 109.281 -179.917 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.4 tt0 -44.53 129.56 6.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 72.04 110.314 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.04 18.7 30.88 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.54 1.15 . . . . 40.23 111.075 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -99.45 149.18 23.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 0.751 . . . . 60.3 109.351 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.473 HG12 ' HG3' ' A' ' 36' ' ' GLN . 3.3 t -113.45 140.42 33.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 70.52 109.339 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.58 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 6.7 m-85 -126.28 137.39 53.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 72.04 111.049 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.526 ' HD2' HG22 ' A' ' 15' ' ' VAL . 66.5 tttt -117.32 129.4 55.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 32.22 109.284 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.478 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 43.1 t -49.6 -34.29 17.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 64.5 108.318 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.478 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 0.1 OUTLIER 72.84 8.41 5.51 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 71.41 110.255 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.467 HD23 ' HA ' ' A' ' 11' ' ' LEU . 17.0 mt -129.81 -84.52 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 71.24 109.36 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.4 p -58.1 -36.42 72.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.1 108.217 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.8 33.37 3.56 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.482 1.114 . . . . 74.42 111.009 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.499 HE22 HD23 ' B' ' 26' ' ' LEU . 3.2 tt0 -91.17 128.14 36.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 54.32 110.358 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.526 HG22 ' HD2' ' A' ' 8' ' ' LYS . 47.4 t -119.22 128.43 75.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 63.24 109.328 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.624 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.7 m -139.46 163.67 25.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 52.13 109.281 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.535 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.4 ttmm -118.34 159.18 23.87 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.466 1.103 . . . . 75.13 109.267 -179.921 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.696 ' HA ' HG12 ' B' ' 16' ' ' VAL . 55.1 t -102.14 87.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.11 . . . . 62.13 109.297 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tp -69.74 -42.21 74.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 52.01 109.262 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.44 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.2 tp10 -131.54 114.49 14.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 65.54 110.284 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -48.72 156.09 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 74.03 110.297 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.44 168.11 25.93 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.555 1.159 . . . . 53.21 110.958 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -102.04 44.87 1.45 Allowed Glycine 0 CA--C 1.531 1.073 0 N-CA-C 110.966 -0.854 . . . . 73.14 110.966 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.68 170.61 35.26 Favored Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.005 -0.838 . . . . 24.43 111.005 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.3 m -104.27 138.34 40.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 0.749 . . . . 73.45 110.354 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.543 HD21 ' NE2' ' B' ' 14' ' ' GLN . 4.1 mt -79.57 117.54 20.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 74.43 109.283 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 42.6 t -106.66 146.91 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 74.15 109.3 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 31.3 t -159.02 125.32 4.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 44.35 108.264 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 62.1 m 59.88 52.07 5.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 74.22 108.327 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.44 23.33 1.98 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.448 1.093 . . . . 43.32 111.022 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.439 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 29.3 tt0 -129.03 145.54 51.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 0.771 . . . . 70.55 110.25 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.439 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -78.57 102.38 7.9 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.498 1.124 . . . . 75.14 109.286 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.468 ' HE1' HG21 ' A' ' 16' ' ' VAL . 1.6 mtm -35.98 126.61 0.73 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 71.11 110.991 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.413 HG12 ' N ' ' A' ' 35' ' ' LYS . 19.3 t -79.54 163.04 3.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 74.44 109.338 179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.58 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.53 138.79 50.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 64.5 109.253 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.473 ' HG3' HG12 ' A' ' 6' ' ' VAL . 14.8 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 63.04 110.277 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.283 -0.636 . . . . 74.54 109.283 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.462 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 4.2 p-10 -122.31 142.35 50.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 72.34 109.364 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.425 ' C ' ' O ' ' B' ' 2' ' ' ASN . 40.8 tt0 -36.85 136.24 0.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.552 1.157 . . . . 75.13 110.333 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 84.4 10.63 79.54 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.522 1.139 . . . . 65.23 111.006 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.462 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 9.6 m-20 -94.1 148.86 21.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 71.33 109.253 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.501 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -119.24 136.29 56.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 71.43 109.265 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.872 ' CD2' HD12 ' B' ' 26' ' ' LEU . 6.7 m-85 -127.57 131.68 49.96 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.471 1.107 . . . . 64.33 111.024 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.534 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 12.4 tttm -125.51 153.19 43.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 52.15 109.255 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.411 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 7.2 t -91.53 170.05 10.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 63.45 108.307 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -116.9 9.65 13.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.609 1.193 . . . . 65.41 110.261 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.421 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 4.0 tp -135.7 -69.05 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.54 1.15 . . . . 75.41 109.346 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.421 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 14.3 p -66.41 -11.68 52.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 62.11 108.345 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.82 45.82 55.18 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.511 1.132 . . . . 72.13 111.096 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.543 ' NE2' HD21 ' A' ' 26' ' ' LEU . 3.3 tt0 -97.93 140.78 31.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 0.767 . . . . 51.22 110.328 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.44 ' HB ' ' HB3' ' A' ' 20' ' ' GLU . 23.5 t -122.38 132.33 71.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 41.53 109.361 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.696 HG12 ' HA ' ' A' ' 18' ' ' VAL . 25.1 m -140.96 163.22 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.469 1.106 . . . . 61.12 109.265 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.552 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -114.22 164.74 13.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.572 1.17 . . . . 64.4 109.327 179.957 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.624 ' HA ' HG12 ' A' ' 16' ' ' VAL . 81.0 t -111.32 87.77 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 50.22 109.321 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 tp -64.49 -41.88 96.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.103 . . . . 74.21 109.275 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.427 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 3.3 tp10 -137.6 128.28 26.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 73.25 110.291 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.2 tt0 -42.05 152.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 74.42 110.301 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.454 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -121.98 -168.84 13.41 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.543 1.152 . . . . 70.24 111.017 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -120.78 -53.95 0.24 Allowed Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.955 -0.858 . . . . 71.23 110.955 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.54 -144.8 2.13 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.977 -0.849 . . . . 73.45 110.977 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.1 m -120.78 156.58 31.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 0.731 . . . . 43.51 110.398 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.872 HD12 ' CD2' ' B' ' 7' ' ' TYR . 16.6 mt -85.56 84.16 7.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 73.21 109.275 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.432 ' O ' ' HA ' ' A' ' 26' ' ' LEU . 38.3 t -80.19 153.63 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.102 . . . . 72.13 109.288 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.465 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 13.4 p -172.42 128.81 0.55 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 54.12 108.29 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.486 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 16.3 p 48.37 66.52 1.04 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.402 1.064 . . . . 72.23 108.291 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.12 31.59 0.04 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 53.13 110.992 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.4 130.38 24.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.747 . . . . 73.43 110.297 179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.5 OUTLIER -77.17 93.83 3.99 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 61.13 109.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.605 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -37.29 125.03 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 63.14 111.02 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -77.52 161.02 4.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 74.32 109.346 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.571 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.24 145.66 32.4 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.548 1.155 . . . . 75.32 109.304 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.501 ' HG3' HG12 ' B' ' 6' ' ' VAL . 9.8 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.132 . . . . 73.54 110.303 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.478 ' HB1' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.264 -0.643 . . . . 54.55 109.264 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 19.5 m-20 -147.97 129.17 14.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 74.12 109.316 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 38.1 tt0 -67.91 114.93 6.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 74.33 110.332 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 99.43 5.93 55.43 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.48 1.113 . . . . 74.24 110.958 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -100.32 149.48 23.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 0.753 . . . . 74.11 109.306 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -112.67 142.31 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 65.04 109.329 179.917 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -129.77 132.5 46.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 74.44 111.012 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.682 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.1 ttpt -107.01 163.96 12.54 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.477 1.11 . . . . 71.52 109.305 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 42.3 t -82.58 -23.06 34.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.135 . . . . 71.11 108.358 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.484 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 23.1 mm-40 61.08 12.75 4.19 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.518 1.136 . . . . 73.24 110.277 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.67 HD11 ' OE1' ' A' ' 31' ' ' GLU . 19.7 mt -132.87 -86.51 0.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 65.14 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.1 p -58.24 -33.59 69.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.164 . . . . 74.0 108.238 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 102.21 34.85 4.09 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.46 1.1 . . . . 73.02 111.013 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.559 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.9 tt0 -94.41 131.96 39.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 0.755 . . . . 65.5 110.301 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.682 HG22 ' HG3' ' A' ' 8' ' ' LYS . 44.6 t -118.03 134.35 61.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 74.2 109.321 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.603 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.6 m -140.93 163.21 22.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.432 1.083 . . . . 63.24 109.256 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.468 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.3 OUTLIER -112.51 163.81 14.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 51.4 109.271 179.959 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.515 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.0 t -112.24 86.69 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 61.4 109.277 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.588 HD22 HG11 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -65.55 -41.76 92.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 71.44 109.307 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -145.76 110.3 5.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.408 1.068 . . . . 64.02 110.332 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -53.79 155.93 3.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 72.32 110.245 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.32 -168.98 11.74 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.56 1.163 . . . . 74.44 111.065 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -83.57 -49.77 4.74 Favored Glycine 0 CA--C 1.53 0.993 0 N-CA-C 110.986 -0.846 . . . . 73.41 110.986 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.72 161.77 48.31 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.932 -0.867 . . . . 52.42 110.932 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.4 t -94.93 161.78 14.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 0.77 . . . . 62.34 110.425 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.532 HD13 ' HE1' ' A' ' 33' ' ' MET . 1.4 mt -84.58 122.44 29.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 75.45 109.323 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 6.1 t -116.0 148.5 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 64.22 109.227 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.9 t -157.3 129.82 7.43 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.431 1.082 . . . . 65.32 108.251 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.9 m 57.15 44.45 22.36 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.504 1.128 . . . . 50.33 108.338 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.28 30.54 48.49 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.432 1.083 . . . . 32.03 110.998 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.67 ' OE1' HD11 ' A' ' 11' ' ' LEU . 13.9 tt0 -131.32 153.0 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 0.786 . . . . 74.41 110.274 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 55.9 m-20 -86.17 102.69 14.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 72.1 109.318 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.532 ' HE1' HD13 ' A' ' 26' ' ' LEU . 5.0 mtp -39.75 138.43 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.127 . . . . 75.42 110.978 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.484 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 11.8 t -95.79 163.98 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 73.22 109.304 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -105.12 137.13 43.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 74.12 109.294 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.434 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 33.8 mm-40 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.402 1.064 . . . . 73.44 110.35 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.286 -0.635 . . . . 32.24 109.286 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.402 ' O ' ' CG ' ' B' ' 5' ' ' ASP . 3.3 m120 -119.88 133.28 55.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 63.02 109.288 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -44.17 127.47 5.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 73.41 110.266 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 93.46 13.87 54.7 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.55 1.156 . . . . 73.31 111.03 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.402 ' CG ' ' O ' ' B' ' 2' ' ' ASN . 25.7 m-20 -89.43 145.74 25.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 72.12 109.285 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -112.13 139.67 35.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 70.5 109.264 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.587 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.2 m-85 -128.82 130.54 47.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 73.31 111.04 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.614 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -124.25 161.9 24.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 62.12 109.257 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.437 ' N ' ' HG3' ' B' ' 8' ' ' LYS . 6.4 t -100.54 166.17 11.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 65.42 108.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.628 ' HG3' HG21 ' B' ' 34' ' ' VAL . 2.5 mm-40 -114.64 10.54 16.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 64.13 110.38 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.566 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.7 tp -133.55 -69.39 0.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 74.35 109.349 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.431 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 15.5 p -68.25 -12.71 61.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 74.15 108.39 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.99 45.19 72.2 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.475 1.109 . . . . 34.13 110.983 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.529 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.0 tt0 -98.16 139.74 33.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 65.31 110.252 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.614 HG22 ' HB2' ' B' ' 8' ' ' LYS . 48.9 t -118.28 134.36 62.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 63.45 109.313 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.929 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.7 m -143.51 163.04 16.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.143 . . . . 63.15 109.318 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.473 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 2.6 ttmp? -114.79 163.06 16.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 75.44 109.274 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.603 ' HA ' HG12 ' A' ' 16' ' ' VAL . 55.9 t -110.94 86.01 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 75.43 109.304 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.98 -40.92 83.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.597 1.185 . . . . 55.43 109.265 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -140.53 116.76 10.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 71.15 110.335 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -44.6 158.77 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 73.52 110.245 -179.909 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.414 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -128.12 -167.45 12.24 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.437 1.085 . . . . 70.54 111.013 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -112.15 -43.63 0.91 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.965 -0.854 . . . . 71.34 110.965 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -84.21 -151.64 13.28 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 110.972 -0.851 . . . . 54.34 110.972 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -119.81 144.83 47.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.47 0.747 . . . . 53.34 110.44 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.559 HD21 ' NE2' ' A' ' 14' ' ' GLN . 48.8 mt -77.15 91.87 3.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 72.32 109.323 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 65.9 t -83.3 148.84 4.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.5 1.125 . . . . 62.12 109.29 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.439 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 7.8 p -163.57 125.58 2.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 51.34 108.349 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.566 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.0 p 48.87 66.64 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 54.24 108.307 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.03 29.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.468 1.105 . . . . 33.12 110.954 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.466 ' N ' ' O ' ' B' ' 29' ' ' CYS . 40.0 tt0 -141.84 128.69 20.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 0.779 . . . . 63.01 110.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' B' ' 33' ' ' MET . 1.3 p30 -73.19 100.6 3.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 65.43 109.266 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.929 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.33 120.87 0.68 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 64.43 110.923 -179.946 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.628 HG21 ' HG3' ' B' ' 10' ' ' GLU . 3.0 t -72.95 161.41 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 75.12 109.29 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.587 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -108.44 146.63 32.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 74.41 109.275 -179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.429 ' NE2' ' H ' ' B' ' 8' ' ' LYS . 5.1 mm-40 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 73.23 110.226 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.643 ' HB1' ' OD2' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.312 -0.625 . . . . 55.51 109.312 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.546 ' O ' ' C ' ' A' ' 3' ' ' GLU . 80.1 m-20 -91.52 125.76 36.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 74.11 109.311 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.546 ' C ' ' O ' ' A' ' 2' ' ' ASN . 64.4 tt0 -26.08 125.6 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 72.55 110.289 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.92 22.06 9.14 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.511 1.132 . . . . 63.34 110.972 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.643 ' OD2' ' HB1' ' A' ' 1' ' ' ALA . 5.9 m-20 -95.31 124.21 39.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.412 0.713 . . . . 71.24 109.283 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.551 HG12 ' HG3' ' A' ' 36' ' ' GLN . 24.4 t -95.73 136.76 25.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 71.12 109.299 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.578 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 8.0 m-85 -126.96 149.18 49.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 74.53 111.027 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.448 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 78.3 tttt -134.39 157.48 46.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.44 109.248 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.2 t -100.07 129.84 46.16 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.084 . . . . 74.21 108.253 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 40.0 mm-40 -89.08 36.89 0.83 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.443 1.089 . . . . 73.11 110.279 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.466 HD12 ' HB2' ' A' ' 29' ' ' CYS . 44.3 mt -141.14 -78.69 0.27 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.569 1.168 . . . . 64.41 109.252 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -68.33 -47.22 68.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 40.21 108.28 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.93 37.71 2.3 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.541 1.15 . . . . 74.43 111.026 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.497 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.3 tt0 -93.49 141.92 27.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 75.04 110.255 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.479 HG21 ' OE1' ' B' ' 20' ' ' GLU . 57.4 t -123.38 134.36 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 55.0 109.314 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.3 m -140.01 163.83 23.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.452 1.095 . . . . 70.21 109.284 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.623 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 1.0 OUTLIER -115.06 150.91 35.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.154 . . . . 71.1 109.294 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.721 ' HA ' HG12 ' B' ' 16' ' ' VAL . 40.9 t -96.97 85.7 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 62.4 109.266 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.682 HD13 ' O ' ' A' ' 19' ' ' LEU . 1.1 tm? -66.71 -42.07 86.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 74.42 109.315 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.7 tp10 -138.01 108.25 6.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 70.04 110.358 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.9 pt-20 -55.47 152.44 8.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 61.21 110.348 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.55 -168.0 11.6 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.575 1.172 . . . . 71.13 110.997 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -95.53 -47.15 2.6 Favored Glycine 0 CA--C 1.531 1.046 0 N-CA-C 110.983 -0.847 . . . . 71.24 110.983 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -67.87 173.14 31.58 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.956 -0.857 . . . . 70.32 110.956 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.2 m -108.36 148.79 29.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 0.759 . . . . 74.03 110.38 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.412 ' HB3' ' CE ' ' A' ' 33' ' ' MET . 10.8 mt -82.17 114.59 20.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 75.45 109.29 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.729 HG13 ' O ' ' A' ' 31' ' ' GLU . 28.0 t -107.5 143.01 18.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 71.45 109.331 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 14.8 t -150.12 131.26 14.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.12 108.326 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.466 ' HB2' HD12 ' A' ' 11' ' ' LEU . 61.9 m 57.02 54.14 7.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 65.01 108.321 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 47.12 24.32 2.1 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.558 1.161 . . . . 53.23 110.983 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.729 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -125.89 176.91 6.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 0.76 . . . . 73.1 110.329 179.901 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -106.15 106.91 17.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 71.44 109.332 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.412 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 12.3 mtp -42.88 145.82 0.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.125 . . . . 74.1 110.965 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 3.4 t -100.27 163.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 71.23 109.31 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.578 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.64 134.82 53.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.146 . . . . 50.15 109.274 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.551 ' HG3' HG12 ' A' ' 6' ' ' VAL . 32.5 mm-40 . . . . . 0 C--N 1.326 -0.429 0 O-C-N 124.472 1.107 . . . . 64.54 110.328 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.428 ' O ' ' C ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.341 -0.615 . . . . 45.14 109.341 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.428 ' C ' ' O ' ' B' ' 1' ' ' ALA . 5.5 m120 38.07 88.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 75.11 109.323 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' B' ' 2' ' ' ASN . 49.3 tt0 -37.87 124.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 71.14 110.314 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 105.91 20.33 9.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.604 1.19 . . . . 61.31 110.958 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -97.17 149.93 21.45 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 0.777 . . . . 65.51 109.317 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.491 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.1 t -115.41 139.29 42.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.13 109.347 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.628 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.6 m-85 -125.27 141.27 52.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 72.52 110.994 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.592 ' HB2' HG22 ' B' ' 15' ' ' VAL . 27.4 tttt -135.65 152.51 51.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 64.1 109.33 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 18.9 t -98.87 167.43 10.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.152 . . . . 74.41 108.266 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.451 ' CG ' HG21 ' B' ' 34' ' ' VAL . 0.4 OUTLIER -110.7 -7.49 14.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 73.02 110.35 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 1.047 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -107.71 -76.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 63.14 109.33 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.1 p -61.33 -30.07 70.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 74.12 108.36 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 74.01 28.87 63.7 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.536 1.148 . . . . 64.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.434 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.0 OUTLIER -84.94 141.02 30.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 0.803 . . . . 73.33 110.309 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.592 HG22 ' HB2' ' B' ' 8' ' ' LYS . 45.1 t -126.16 131.08 72.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.591 1.182 . . . . 61.13 109.303 -179.934 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 1.101 HG22 ' HE3' ' B' ' 33' ' ' MET . 28.8 m -138.42 163.37 28.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 73.12 109.263 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.541 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 3.4 tttm -111.61 158.26 19.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 75.15 109.32 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.705 ' HA ' HG12 ' A' ' 16' ' ' VAL . 56.0 t -103.36 85.67 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 62.33 109.345 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.633 HD13 ' O ' ' B' ' 19' ' ' LEU . 1.2 tm? -66.84 -40.96 88.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 72.03 109.223 -179.905 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.479 ' OE1' HG21 ' A' ' 15' ' ' VAL . 10.6 mt-10 -137.92 113.11 9.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 72.33 110.343 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' B' ' 1' ' ' ALA . 43.2 mt-10 -41.7 154.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 71.3 110.285 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.497 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.69 -149.41 7.75 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.511 1.132 . . . . 71.21 110.98 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -136.81 -50.21 0.07 OUTLIER Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.027 -0.829 . . . . 60.42 111.027 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.38 -150.54 2.06 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.066 -0.814 . . . . 74.12 111.066 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.5 m -121.45 150.24 41.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 0.798 . . . . 45.3 110.403 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.424 HD21 ' NE2' ' A' ' 14' ' ' GLN . 11.9 mt -88.7 91.77 8.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 72.54 109.326 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -79.09 152.8 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.427 1.08 . . . . 72.34 109.334 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.51 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 18.0 p -164.31 137.95 5.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 75.23 108.32 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 1.047 ' SG ' HD12 ' B' ' 11' ' ' LEU . 28.7 p 46.0 68.11 0.64 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.565 1.166 . . . . 62.14 108.319 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.416 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.1 36.58 0.14 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.455 1.097 . . . . 74.23 111.0 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.49 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -145.64 -165.64 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.419 0.717 . . . . 73.21 110.327 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 41.2 p-10 -128.35 107.15 9.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 73.42 109.27 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 1.101 ' HE3' HG22 ' B' ' 16' ' ' VAL . 0.9 OUTLIER -41.57 157.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.427 1.079 . . . . 55.45 110.99 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.451 HG21 ' CG ' ' B' ' 10' ' ' GLU . 3.4 t -104.77 164.11 3.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 65.54 109.238 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.628 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -114.14 144.75 42.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 71.04 109.27 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.491 ' HG3' HG12 ' B' ' 6' ' ' VAL . 11.7 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.16 . . . . 60.11 110.258 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.952 ' O ' HG11 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.295 -0.631 . . . . 71.51 109.295 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -65.68 126.08 27.29 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 73.25 109.32 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 68.9 tt0 -39.1 110.41 0.14 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 74.1 110.255 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.6 14.95 24.15 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.545 1.153 . . . . 74.54 111.017 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -105.31 151.08 24.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 0.732 . . . . 63.44 109.273 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.7 t -115.98 146.38 20.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.41 1.069 . . . . 72.12 109.337 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.579 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.0 m-85 -131.39 132.11 44.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 70.12 110.986 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.9 tttt -108.3 160.57 15.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 53.41 109.332 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.434 ' O ' ' OE1' ' A' ' 31' ' ' GLU . 41.4 t -80.98 -27.27 36.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 70.14 108.334 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.525 ' HG3' HG21 ' A' ' 34' ' ' VAL . 13.1 mm-40 66.92 7.24 5.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 74.21 110.298 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -128.4 -87.76 0.55 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 62.14 109.225 -179.941 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.6 p -55.26 -35.02 64.55 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 72.54 108.29 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.93 35.93 3.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.502 1.126 . . . . 63.4 110.995 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.469 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 2.6 tt0 -93.99 136.25 34.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 0.775 . . . . 65.43 110.256 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.626 HG22 ' HG3' ' A' ' 8' ' ' LYS . 21.9 t -121.19 133.25 68.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 64.14 109.293 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.578 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.4 m -141.02 163.18 21.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 74.23 109.321 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.544 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.2 ttmm -116.55 162.0 18.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 63.02 109.262 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.952 HG11 ' O ' ' A' ' 1' ' ' ALA . 7.6 t -105.35 88.0 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.504 1.128 . . . . 61.43 109.339 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.4 tp -67.22 -42.19 84.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.561 1.163 . . . . 73.53 109.289 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.406 ' OE2' ' N ' ' A' ' 21' ' ' GLU . 5.9 tp10 -141.19 129.01 21.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.157 . . . . 61.11 110.319 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.514 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 4.8 mt-10 -67.03 160.71 25.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 72.53 110.345 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -149.01 -177.28 23.04 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.491 1.119 . . . . 42.14 111.055 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -103.0 43.12 1.74 Allowed Glycine 0 CA--C 1.531 1.067 0 N-CA-C 110.967 -0.853 . . . . 62.12 110.967 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -153.45 170.71 32.29 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.975 -0.85 . . . . 71.53 110.975 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -111.2 141.78 44.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 0.796 . . . . 72.31 110.418 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 2.7 mt -78.64 124.17 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 72.22 109.275 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 11.2 t -115.84 147.45 19.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 71.44 109.298 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.3 t -154.49 130.18 10.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 52.52 108.381 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 66.5 m 57.89 42.25 23.39 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.598 1.186 . . . . 75.2 108.343 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.25 30.03 60.71 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.503 1.127 . . . . 72.11 110.944 179.908 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.507 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.4 tt0 -131.75 156.13 46.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 0.751 . . . . 71.2 110.314 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.507 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 31.3 m-20 -85.32 99.23 11.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.423 1.077 . . . . 72.42 109.304 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.505 ' CE ' HG21 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -36.15 131.61 0.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 72.51 111.041 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.525 HG21 ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.85 163.01 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 61.33 109.361 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.579 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.11 141.86 42.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 52.24 109.291 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.422 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 18.7 mm-40 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 63.32 110.332 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.575 ' H1 ' ' HB2' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.275 -0.639 . . . . 62.13 109.275 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 35.4 m-80 51.45 98.81 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.486 1.116 . . . . 72.31 109.28 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 43.5 tt0 -46.66 134.83 9.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 74.3 110.313 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.27 8.91 56.13 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.583 1.177 . . . . 74.24 111.033 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -89.46 148.06 23.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 0.768 . . . . 75.44 109.356 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.688 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -117.38 139.46 44.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 54.14 109.221 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.582 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.9 m-85 -130.1 128.05 41.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 60.31 110.993 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.836 ' HB2' HG22 ' B' ' 15' ' ' VAL . 2.4 tttt -123.97 160.29 27.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.56 1.162 . . . . 51.14 109.314 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.433 ' N ' ' CG ' ' B' ' 8' ' ' LYS . 27.3 t -102.43 168.59 9.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.551 1.157 . . . . 73.01 108.286 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.7 mm-40 -107.69 -17.87 13.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.414 1.071 . . . . 73.22 110.291 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.547 HD12 ' SG ' ' B' ' 29' ' ' CYS . 3.2 mt -97.95 -76.2 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 73.13 109.297 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.5 p -62.75 -23.09 67.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 45.33 108.268 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 64.19 28.35 72.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.471 1.107 . . . . 54.44 110.982 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.487 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -82.03 138.2 34.91 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 0.754 . . . . 74.13 110.245 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.836 HG22 ' HB2' ' B' ' 8' ' ' LYS . 25.9 t -117.32 134.9 59.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 74.51 109.291 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.636 HG12 ' HA ' ' A' ' 18' ' ' VAL . 14.4 m -141.33 162.72 21.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.596 1.185 . . . . 65.12 109.331 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.514 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.1 ttpt -110.06 160.67 16.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.473 1.108 . . . . 65.42 109.298 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.578 ' HA ' HG12 ' A' ' 16' ' ' VAL . 35.6 t -108.45 85.82 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 71.11 109.312 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.474 HD22 HG11 ' A' ' 15' ' ' VAL . 0.4 OUTLIER -67.9 -40.07 83.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 71.13 109.314 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -141.98 114.8 8.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 75.44 110.238 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.575 ' HB2' ' H1 ' ' B' ' 1' ' ' ALA . 3.8 pt-20 -43.0 156.22 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 53.2 110.3 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.469 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.25 -165.03 12.22 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.491 1.119 . . . . 70.45 110.924 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -116.88 -46.45 0.51 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.009 -0.836 . . . . 55.13 111.009 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.13 -143.72 1.73 Allowed Glycine 0 CA--C 1.529 0.946 0 N-CA-C 110.988 -0.845 . . . . 52.51 110.988 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.449 HG21 ' OD2' ' B' ' 32' ' ' ASP . 5.0 m -129.98 147.21 51.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.414 0.714 . . . . 62.23 110.455 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 37.2 mt -80.61 88.64 5.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 74.45 109.329 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.464 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 4.5 t -80.88 162.21 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 73.34 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.464 ' N ' ' CG1' ' B' ' 27' ' ' VAL . 17.5 p 179.8 131.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 70.0 108.338 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.547 ' SG ' HD12 ' B' ' 11' ' ' LEU . 19.6 p 47.76 62.83 2.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.544 1.152 . . . . 71.5 108.271 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.89 36.97 0.54 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.47 1.106 . . . . 72.43 110.99 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' B' ' 28' ' ' CYS . 10.4 tt0 -148.87 149.65 31.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 0.762 . . . . 75.52 110.296 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD2' HG21 ' B' ' 25' ' ' THR . 35.9 m-20 -89.73 98.82 11.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 62.1 109.267 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.545 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.4 ttm -34.9 131.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 51.33 110.968 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -81.04 161.13 3.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.49 1.119 . . . . 72.02 109.306 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.582 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -107.95 151.01 26.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 62.13 109.261 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.688 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.4 mm-40 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.146 . . . . 75.32 110.316 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.642 ' HB1' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.311 -0.626 . . . . 61.5 109.311 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.401 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 22.5 m-20 178.83 120.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.417 1.073 . . . . 63.31 109.304 179.907 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 52.2 tt0 -63.89 118.09 7.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 74.21 110.327 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.33 -3.79 47.45 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.53 1.144 . . . . 63.35 110.968 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -91.09 147.07 23.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 0.756 . . . . 74.21 109.26 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.435 ' CG1' HG13 ' A' ' 15' ' ' VAL . 8.9 t -108.34 141.06 24.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.506 1.129 . . . . 65.53 109.325 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.642 ' OH ' ' HB1' ' A' ' 1' ' ' ALA . 6.0 m-85 -126.35 133.27 51.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 74.5 110.996 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.541 ' HG3' HG22 ' A' ' 15' ' ' VAL . 4.8 tttt -106.0 160.89 14.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 64.45 109.307 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.2 t -81.27 -25.98 36.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 74.13 108.317 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.475 ' HG3' HG21 ' A' ' 34' ' ' VAL . 8.7 mm-40 66.09 8.73 5.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 71.23 110.242 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.732 HD11 ' OE1' ' A' ' 31' ' ' GLU . 94.8 mt -129.22 -86.36 0.55 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 61.51 109.302 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.4 p -57.05 -38.34 73.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 1.148 . . . . 43.23 108.319 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.28 34.35 3.18 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.566 1.166 . . . . 74.32 111.046 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.417 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 2.5 tt0 -93.68 135.46 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 0.794 . . . . 71.24 110.291 -179.915 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.541 HG22 ' HG3' ' A' ' 8' ' ' LYS . 90.5 t -121.5 130.96 74.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 63.4 109.317 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.578 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.4 m -137.71 164.49 28.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 55.33 109.269 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.562 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 6.0 tttt -116.77 159.63 22.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.117 . . . . 71.02 109.342 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.593 ' HA ' HG12 ' B' ' 16' ' ' VAL . 59.8 t -103.12 86.7 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 51.13 109.334 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.89 -43.08 84.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 64.45 109.24 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -139.35 117.5 11.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 73.44 110.253 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.415 ' OE2' ' C ' ' A' ' 1' ' ' ALA . 33.7 mt-10 -56.3 157.54 4.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 64.31 110.297 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.33 -160.26 8.25 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.565 1.166 . . . . 50.54 111.019 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -105.44 -48.7 1.03 Allowed Glycine 0 CA--C 1.529 0.947 0 N-CA-C 111.003 -0.839 . . . . 74.24 111.003 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -68.82 174.91 31.83 Favored Glycine 0 CA--C 1.531 1.036 0 N-CA-C 110.95 -0.86 . . . . 75.41 110.95 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.0 m -109.43 145.54 35.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.774 . . . . 73.11 110.419 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.432 HD22 ' HE1' ' B' ' 33' ' ' MET . 6.5 mt -75.48 115.68 15.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 62.42 109.304 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 24.3 t -111.69 145.18 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 72.1 109.276 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 11.7 t -152.88 129.19 10.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 72.2 108.314 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.8 m 57.52 45.25 19.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 50.33 108.292 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.04 30.02 45.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.416 1.072 . . . . 73.23 110.989 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.732 ' OE1' HD11 ' A' ' 11' ' ' LEU . 17.9 tt0 -131.87 155.54 47.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 0.739 . . . . 65.4 110.25 -179.914 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.404 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 p30 -86.34 102.24 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 75.12 109.319 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.467 ' HE3' ' CG2' ' A' ' 16' ' ' VAL . 14.4 mtp -39.28 134.21 1.19 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 54.4 110.999 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.475 HG21 ' HG3' ' A' ' 10' ' ' GLU . 12.8 t -91.58 164.66 2.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 74.14 109.289 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.575 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -110.6 141.14 44.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 74.51 109.321 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.432 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 20.1 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 74.45 110.29 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.457 ' O ' ' CB ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 109.281 -0.637 . . . . 73.03 109.281 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.457 ' CB ' ' O ' ' B' ' 1' ' ' ALA . 0.7 OUTLIER 78.87 133.71 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.428 1.08 . . . . 74.42 109.291 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.43 ' HG2' ' N ' ' B' ' 4' ' ' GLY . 55.3 tt0 -53.3 153.97 3.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 72.44 110.264 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.707 ' H ' ' NZ ' ' B' ' 17' ' ' LYS . . . 81.6 7.37 88.24 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.475 1.109 . . . . 53.44 110.997 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.413 ' CG ' ' O ' ' B' ' 1' ' ' ALA . 0.5 OUTLIER -86.28 155.56 20.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 0.747 . . . . 75.41 109.248 -179.927 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.521 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.1 t -125.33 139.02 52.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.126 . . . . 72.35 109.3 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.586 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 5.4 m-85 -129.68 126.31 38.02 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.518 1.136 . . . . 64.2 111.006 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.62 ' HG3' HG22 ' B' ' 15' ' ' VAL . 7.0 tttm -121.71 161.68 22.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 74.33 109.255 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.486 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 22.6 t -103.4 169.48 8.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 74.53 108.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.482 ' CD ' HG21 ' B' ' 34' ' ' VAL . 1.3 mt-10 -109.58 -14.54 14.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 62.32 110.276 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.427 ' HG ' ' OE1' ' B' ' 31' ' ' GLU . 20.2 mt -103.82 -77.15 0.58 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.584 1.178 . . . . 73.31 109.262 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.4 p -62.68 -18.97 63.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 64.35 108.287 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 60.59 29.09 68.87 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.494 1.121 . . . . 75.12 111.001 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.473 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -79.0 138.94 38.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 0.81 . . . . 74.1 110.317 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.62 HG22 ' HG3' ' B' ' 8' ' ' LYS . 38.5 t -118.41 134.74 61.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 74.24 109.343 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.628 HG22 ' SD ' ' B' ' 33' ' ' MET . 16.1 m -141.94 162.3 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 73.12 109.324 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.707 ' NZ ' ' H ' ' B' ' 4' ' ' GLY . 0.0 OUTLIER -110.06 160.28 16.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 72.33 109.309 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.578 ' HA ' HG12 ' A' ' 16' ' ' VAL . 59.0 t -110.87 86.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 73.04 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.429 HD13 ' O ' ' B' ' 19' ' ' LEU . 0.3 OUTLIER -68.56 -40.94 80.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 65.03 109.279 -179.949 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -140.75 107.48 5.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 75.34 110.255 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 8.4 pt-20 -51.55 154.41 1.9 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 62.13 110.269 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -122.11 -137.05 5.08 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.531 1.144 . . . . 72.33 110.963 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.66 -45.02 0.1 OUTLIER Glycine 0 CA--C 1.529 0.921 0 N-CA-C 110.993 -0.843 . . . . 65.44 110.993 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.87 -145.26 0.64 Allowed Glycine 0 CA--C 1.53 0.974 0 N-CA-C 110.989 -0.844 . . . . 75.53 110.989 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.8 m -134.89 150.66 50.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.429 0.723 . . . . 72.44 110.42 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt -87.74 91.79 8.88 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.085 . . . . 53.24 109.285 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 14.6 t -76.56 156.0 5.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 50.33 109.296 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.492 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 12.7 p -174.69 128.93 0.32 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 70.22 108.355 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' O ' ' B' ' 28' ' ' CYS . 17.0 p 49.51 64.59 1.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.32 108.28 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.402 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.44 32.23 0.09 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.524 1.14 . . . . 72.14 111.043 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.46 ' OE1' ' SG ' ' B' ' 9' ' ' CYS . 41.4 tt0 -148.04 133.27 18.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 0.793 . . . . 72.23 110.295 -179.91 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.439 ' O ' ' C ' ' B' ' 33' ' ' MET . 0.4 OUTLIER -75.86 102.24 5.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.412 1.07 . . . . 75.54 109.28 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.628 ' SD ' HG22 ' B' ' 16' ' ' VAL . 5.3 ttm -33.51 127.8 0.34 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 71.34 110.948 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.482 HG21 ' CD ' ' B' ' 10' ' ' GLU . 3.7 t -79.68 161.17 4.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 75.11 109.362 179.917 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.586 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.5 151.49 26.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 62.24 109.347 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.521 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.6 mm-40 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.564 1.165 . . . . 65.15 110.315 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.465 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.328 -0.619 . . . . 41.21 109.328 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 66.0 m-20 49.81 97.02 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 73.55 109.334 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 tt0 -44.3 136.32 4.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.081 . . . . 74.31 110.335 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.519 ' HA2' ' HZ2' ' A' ' 17' ' ' LYS . . . 89.76 20.28 44.41 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 74.54 111.006 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -105.24 148.08 27.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 0.769 . . . . 60.14 109.299 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.4 t -115.06 139.71 39.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 74.24 109.285 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.541 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 11.5 m-85 -128.19 139.34 52.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 71.04 110.985 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.46 ' HB3' ' NE2' ' A' ' 36' ' ' GLN . 73.9 tttt -119.85 153.18 36.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.12 109.283 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 47.3 t -92.4 128.16 38.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.453 1.096 . . . . 34.05 108.292 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 12.9 mm-40 -85.71 35.09 0.6 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 62.34 110.308 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.518 HD12 ' HB2' ' A' ' 29' ' ' CYS . 56.0 mt -139.72 -73.94 0.36 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 64.52 109.287 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.581 ' CB ' ' HA2' ' B' ' 23' ' ' GLY . 13.3 p -74.71 -46.43 37.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.43 108.346 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.18 33.28 3.74 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.507 1.129 . . . . 41.21 110.967 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.861 HE22 HD21 ' B' ' 26' ' ' LEU . 1.3 tt0 -86.09 140.5 30.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 0.783 . . . . 53.43 110.305 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 96.1 t -114.46 127.23 72.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 71.23 109.276 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.707 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.4 m -135.91 164.78 31.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 52.25 109.257 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.519 ' HZ2' ' HA2' ' A' ' 4' ' ' GLY . 0.3 OUTLIER -117.65 161.12 20.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 55.42 109.326 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.465 HG21 ' HB3' ' A' ' 1' ' ' ALA . 53.2 t -106.66 88.25 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 71.2 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.9 tp -68.94 -40.86 78.75 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 60.24 109.307 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.8 mt-10 -145.03 112.72 6.27 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 61.34 110.296 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.452 ' CB ' ' N ' ' A' ' 1' ' ' ALA . 3.3 pt-20 -69.83 146.39 51.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 65.31 110.313 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.35 -170.92 12.75 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.496 1.123 . . . . 74.42 110.972 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.8 52.11 2.94 Favored Glycine 0 CA--C 1.53 0.98 0 N-CA-C 111.049 -0.82 . . . . 63.44 111.049 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.23 151.66 18.88 Favored Glycine 0 CA--C 1.53 1.008 0 N-CA-C 110.97 -0.852 . . . . 74.02 110.97 -179.934 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -91.8 146.66 23.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 0.809 . . . . 75.12 110.381 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.463 HD21 ' NE2' ' B' ' 14' ' ' GLN . 9.6 mt -77.67 114.7 16.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 72.55 109.334 179.942 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 37.8 t -107.57 147.13 12.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 74.54 109.275 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 22.6 t -156.82 126.81 6.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 63.43 108.333 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.518 ' HB2' HD12 ' A' ' 11' ' ' LEU . 60.1 m 60.2 43.02 14.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 50.43 108.309 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.27 25.14 47.3 Favored Glycine 0 CA--C 1.528 0.885 0 O-C-N 124.517 1.136 . . . . 63.31 111.061 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 38.0 tt0 -127.33 153.33 46.32 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.422 0.719 . . . . 73.52 110.304 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.402 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -87.26 102.55 14.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 63.54 109.273 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.524 ' CE ' HG21 ' A' ' 16' ' ' VAL . 2.6 mtm -42.04 131.61 3.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 71.33 110.938 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 5.7 t -88.31 163.87 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 53.54 109.313 179.922 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.541 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 1.5 tmtt? -107.76 129.0 55.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 62.12 109.256 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.46 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 21.8 mm-40 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.432 1.083 . . . . 52.23 110.307 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.443 ' O ' ' CB ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.3 -0.63 . . . . 73.2 109.3 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -50.53 149.09 3.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.54 1.15 . . . . 64.35 109.31 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -68.75 136.25 52.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 74.25 110.314 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 79.97 25.0 58.79 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.561 1.163 . . . . 63.23 111.009 -179.95 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 69.0 m-20 -88.62 145.46 25.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 0.797 . . . . 73.4 109.3 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.466 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.8 t -110.28 138.34 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 74.41 109.36 179.919 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' B' ' 35' ' ' LYS . 15.7 m-85 -125.71 134.66 51.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 74.41 111.03 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.745 ' HG3' HG22 ' B' ' 15' ' ' VAL . 8.8 tttp -132.82 152.32 51.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 63.14 109.295 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.415 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 8.6 t -95.18 172.06 8.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 62.41 108.316 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.3 mm-40 -120.0 8.82 11.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 70.23 110.33 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.416 HD23 ' SG ' ' B' ' 29' ' ' CYS . 4.4 tp -132.04 -69.04 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 63.11 109.317 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.404 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 18.8 p -66.6 -15.46 63.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 73.05 108.348 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.21 44.19 93.33 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.539 1.149 . . . . 60.03 110.973 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.494 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.3 tt0 -99.79 134.32 42.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 0.739 . . . . 61.32 110.314 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.745 HG22 ' HG3' ' B' ' 8' ' ' LYS . 47.0 t -120.89 132.72 69.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 63.14 109.283 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.505 ' HA ' ' O ' ' A' ' 17' ' ' LYS . 26.7 m -139.21 162.78 27.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.511 1.132 . . . . 73.45 109.282 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.606 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.1 OUTLIER -117.13 158.42 24.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 74.31 109.299 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.707 ' HA ' HG12 ' A' ' 16' ' ' VAL . 55.6 t -109.9 86.52 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 71.44 109.28 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.8 -43.66 95.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 51.03 109.303 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.491 ' O ' ' HG2' ' A' ' 14' ' ' GLN . 6.0 tp10 -138.39 104.25 5.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 75.23 110.329 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.443 ' CB ' ' O ' ' B' ' 1' ' ' ALA . 14.7 pt-20 -67.85 152.86 44.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 73.11 110.331 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.443 ' O ' ' SG ' ' A' ' 12' ' ' CYS . . . 141.32 95.41 0.25 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.474 1.108 . . . . 61.44 111.039 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . 0.581 ' HA2' ' CB ' ' A' ' 12' ' ' CYS . . . 173.1 -123.09 0.96 Allowed Glycine 0 CA--C 1.529 0.939 0 N-CA-C 111.085 -0.806 . . . . 64.2 111.085 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.39 -97.44 0.18 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.975 -0.85 . . . . 40.25 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.506 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 4.1 m -119.27 150.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.787 . . . . 72.42 110.379 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.861 HD21 HE22 ' A' ' 14' ' ' GLN . 30.2 mt -112.83 105.95 14.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.49 1.119 . . . . 63.53 109.304 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.487 HG22 ' O ' ' B' ' 31' ' ' GLU . 1.5 t -83.87 157.76 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.568 1.167 . . . . 64.05 109.327 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.2 p -164.18 136.6 4.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 73.42 108.292 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' B' ' 31' ' ' GLU . 18.3 p 47.75 66.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 64.11 108.368 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.84 29.47 0.05 OUTLIER Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.5 1.125 . . . . 61.52 111.047 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.487 ' O ' HG22 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -136.65 -160.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 75.45 110.329 -179.933 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.506 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.8 OUTLIER -131.08 113.87 14.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 64.34 109.371 179.925 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.08 157.6 1.28 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.52 1.137 . . . . 74.52 111.014 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.7 t -108.6 162.34 6.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.122 . . . . 61.53 109.287 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' B' ' 7' ' ' TYR . 6.0 tptt -112.22 132.96 54.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 74.22 109.263 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.466 ' HG3' HG12 ' B' ' 6' ' ' VAL . 23.5 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 73.25 110.325 179.9 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.594 ' H3 ' ' HG2' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.336 -0.616 . . . . 65.43 109.336 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.406 ' O ' ' O ' ' A' ' 1' ' ' ALA . 4.4 m120 39.98 90.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 72.45 109.304 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 75.8 tt0 -41.31 130.53 2.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.112 . . . . 64.34 110.333 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.41 19.39 32.81 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.47 1.106 . . . . 63.3 110.997 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -97.49 151.7 19.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 0.733 . . . . 71.4 109.353 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 23.7 t -113.14 138.5 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 72.3 109.252 -179.932 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.572 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 7.5 m-85 -128.6 136.88 51.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.544 1.152 . . . . 74.32 111.044 179.93 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.632 ' HB2' HG22 ' A' ' 15' ' ' VAL . 69.7 tttt -120.39 159.73 24.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 72.45 109.263 -179.923 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.425 ' N ' ' HG2' ' A' ' 8' ' ' LYS . 44.3 t -98.81 128.98 45.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 70.12 108.292 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HA ' ' OE1' ' A' ' 10' ' ' GLU . 13.0 mm-40 -87.88 34.98 0.72 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 75.44 110.226 -179.913 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.625 HD12 ' HB2' ' A' ' 29' ' ' CYS . 34.2 mt -138.15 -77.63 0.37 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.155 . . . . 64.52 109.33 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.2 p -70.19 -47.73 60.26 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.466 1.104 . . . . 74.11 108.264 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.7 38.54 2.03 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.582 1.177 . . . . 72.43 110.953 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.443 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 7.3 tt0 -96.46 139.18 32.96 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.549 0.793 . . . . 72.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' A' ' 8' ' ' LYS . 91.5 t -117.83 136.07 56.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.587 1.179 . . . . 74.23 109.277 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.524 HG12 ' HA ' ' B' ' 18' ' ' VAL . 15.5 m -142.5 163.15 18.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 61.13 109.329 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.48 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.2 tttt -112.64 164.27 13.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.508 1.13 . . . . 61.44 109.295 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.533 ' HA ' HG12 ' B' ' 16' ' ' VAL . 78.4 t -112.53 87.84 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.463 1.102 . . . . 62.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.8 -40.85 79.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 64.35 109.237 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.405 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 8.8 tp10 -141.59 126.88 18.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 51.5 110.246 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.594 ' HG2' ' H3 ' ' A' ' 1' ' ' ALA . 63.3 mt-10 -65.95 157.97 29.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 72.32 110.297 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -144.04 165.42 27.34 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.518 1.136 . . . . 65.24 111.024 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.78 44.19 3.33 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.079 -0.808 . . . . 61.24 111.079 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -151.94 170.77 31.34 Favored Glycine 0 CA--C 1.53 1.015 0 N-CA-C 110.992 -0.843 . . . . 73.33 110.992 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.9 m -110.09 138.6 46.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 0.779 . . . . 75.44 110.498 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 21.6 mt -74.56 109.38 7.99 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.496 1.122 . . . . 71.34 109.355 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 41.2 t -106.11 144.78 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.423 1.077 . . . . 74.41 109.327 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 12.2 t -156.4 125.98 6.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 72.45 108.267 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.625 ' HB2' HD12 ' A' ' 11' ' ' LEU . 40.9 m 58.16 48.73 12.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 43.3 108.237 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.3 25.84 8.75 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.52 1.138 . . . . 61.12 111.026 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.444 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 32.5 tt0 -127.32 154.79 44.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 0.767 . . . . 73.3 110.293 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.444 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 6.4 p30 -86.69 101.22 13.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 72.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.3 mtp -38.75 134.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 74.42 111.045 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 6.6 t -89.95 163.5 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 74.53 109.265 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.572 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.94 136.05 49.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 65.11 109.321 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.485 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 9.1 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 75.14 110.266 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.336 -0.616 . . . . 63.41 109.336 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.447 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 2.7 m120 -59.66 135.97 57.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 71.01 109.303 -179.927 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 -45.47 142.03 2.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 64.44 110.343 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.28 14.83 56.81 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.482 1.114 . . . . 74.43 111.045 -179.937 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' B' ' 2' ' ' ASN . 45.5 m-20 -83.92 149.13 26.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 74.43 109.343 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.4 t -119.15 137.85 51.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 65.01 109.27 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.64 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 8.6 m-85 -132.2 126.34 33.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 74.44 111.013 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.626 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -125.49 170.64 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 72.05 109.308 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.529 ' N ' ' HD3' ' B' ' 8' ' ' LYS . 4.7 t -109.92 154.92 22.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 70.32 108.306 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.4 ' OE1' ' HA ' ' B' ' 10' ' ' GLU . 68.1 mm-40 -104.36 11.85 34.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 75.12 110.235 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.599 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.5 tp -132.67 -70.56 0.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.4 1.062 . . . . 64.41 109.309 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.452 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 16.8 p -66.53 -12.55 58.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 74.52 108.263 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.74 45.74 77.9 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.474 1.109 . . . . 74.24 110.971 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.626 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -97.57 143.01 28.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 73.33 110.212 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.435 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 49.1 t -121.8 134.16 65.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.494 1.121 . . . . 74.24 109.253 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.608 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.7 m -143.87 163.01 15.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 1.174 . . . . 73.42 109.318 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.494 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.3 OUTLIER -117.12 167.54 11.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 52.33 109.295 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.524 ' HA ' HG12 ' A' ' 16' ' ' VAL . 64.8 t -110.3 87.59 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 75.41 109.304 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.466 ' CB ' HG12 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -65.62 -41.35 92.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 73.43 109.309 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 65.8 mt-10 -142.94 122.1 12.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 72.43 110.283 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.9 pt-20 -62.52 156.02 24.13 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.446 1.091 . . . . 64.44 110.238 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.98 -145.65 4.63 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.506 1.129 . . . . 74.24 111.049 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -147.48 49.54 0.61 Allowed Glycine 0 CA--C 1.531 1.047 0 N-CA-C 111.02 -0.832 . . . . 73.21 111.02 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.6 -167.62 13.85 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.022 -0.831 . . . . 45.41 111.022 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -113.49 147.92 36.98 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 72.35 110.384 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 96.6 mt -98.06 89.18 4.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.53 109.378 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 17.7 t -81.37 156.78 4.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 72.41 109.268 -179.915 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.438 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 8.1 p -174.28 127.21 0.35 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.45 1.094 . . . . 42.11 108.352 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.599 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.3 p 48.4 66.55 1.04 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 61.12 108.337 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.419 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.42 32.55 0.05 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.472 1.108 . . . . 61.31 110.968 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' B' ' 29' ' ' CYS . 28.1 tt0 -143.19 131.86 22.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 0.718 . . . . 71.15 110.332 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -77.27 99.47 5.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.125 . . . . 72.4 109.329 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.608 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -39.04 124.19 1.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 74.14 111.017 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -77.79 160.27 4.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 73.31 109.25 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.64 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -113.43 147.31 38.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 63.14 109.308 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.516 ' NE2' ' HG3' ' B' ' 8' ' ' LYS . 5.4 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 75.33 110.325 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.31 -0.626 . . . . 63.15 109.31 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.43 ' C ' ' O ' ' A' ' 1' ' ' ALA . 66.1 m-20 -38.2 135.65 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 72.14 109.262 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 -55.27 134.43 49.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 63.54 110.308 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.62 23.04 48.4 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.51 1.131 . . . . 74.14 110.955 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.0 m-20 -96.98 148.28 23.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 60.32 109.3 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.45 HG12 ' HG3' ' A' ' 36' ' ' GLN . 3.1 t -113.45 136.23 50.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 73.15 109.339 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.553 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 9.8 m-85 -125.59 148.09 49.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 75.22 111.03 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.498 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 77.9 tttt -133.74 147.48 51.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 73.24 109.244 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 7.5 t -79.46 156.32 27.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 50.05 108.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.412 ' CG ' HG21 ' A' ' 34' ' ' VAL . 6.2 mm-40 -104.17 25.23 10.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 72.23 110.343 179.917 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.512 HD23 ' CB ' ' A' ' 29' ' ' CYS . 4.7 tp -149.32 -72.16 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 64.44 109.315 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.448 ' N ' ' HG ' ' A' ' 11' ' ' LEU . 15.3 p -69.42 -10.76 59.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 71.33 108.253 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 54.08 43.15 73.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.447 1.092 . . . . 61.05 111.001 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.593 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.3 OUTLIER -92.42 128.01 38.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 75.04 110.225 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.47 HG23 ' HB2' ' B' ' 20' ' ' GLU . 15.6 t -103.02 137.82 29.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 52.0 109.332 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.614 HG11 HD21 ' B' ' 26' ' ' LEU . 5.3 m -144.29 163.79 14.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 75.35 109.326 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.527 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 3.7 tttt -116.69 156.99 26.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 74.1 109.281 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.601 HG22 HD11 ' A' ' 26' ' ' LEU . 63.1 t -108.91 89.01 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 62.34 109.284 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.449 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -73.27 -41.21 63.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 62.12 109.292 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.402 ' O ' ' HG3' ' B' ' 14' ' ' GLN . 21.3 mt-10 -138.84 127.91 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 63.03 110.327 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.407 ' OE2' ' O ' ' A' ' 1' ' ' ALA . 48.4 mt-10 -76.06 157.66 32.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.562 1.164 . . . . 74.51 110.273 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.99 178.28 20.82 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.495 1.122 . . . . 45.43 110.913 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -85.97 43.86 3.29 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.072 -0.811 . . . . 65.44 111.072 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.37 153.9 24.45 Favored Glycine 0 CA--C 1.53 1.001 0 N-CA-C 111.0 -0.84 . . . . 74.41 111.0 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.1 t -89.21 154.53 20.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 0.743 . . . . 74.31 110.402 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.601 HD11 HG22 ' A' ' 18' ' ' VAL . 34.5 mt -78.36 111.01 13.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 62.02 109.292 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.481 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 40.0 t -105.25 146.67 12.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 60.11 109.302 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.468 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 15.2 t -157.38 127.15 6.14 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.575 1.172 . . . . 74.31 108.263 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.512 ' CB ' HD23 ' A' ' 11' ' ' LEU . 32.6 m 57.33 54.56 6.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.487 1.117 . . . . 73.15 108.27 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 46.57 23.43 1.36 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.524 1.14 . . . . 71.14 110.989 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 39.1 tt0 -124.61 163.65 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 75.32 110.265 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.495 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 6.3 p-10 -95.52 99.82 11.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 61.32 109.313 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.512 ' CE ' HG21 ' A' ' 16' ' ' VAL . 1.0 OUTLIER -37.43 140.82 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 72.23 111.005 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.412 HG21 ' CG ' ' A' ' 10' ' ' GLU . 3.1 t -94.66 162.91 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.431 1.082 . . . . 62.43 109.321 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.553 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -111.3 133.12 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 65.51 109.261 -179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.45 ' HG3' HG12 ' A' ' 6' ' ' VAL . 27.7 mm-40 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 75.35 110.331 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.675 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.321 -0.622 . . . . 53.32 109.321 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.421 ' O ' ' HB2' ' B' ' 5' ' ' ASP . 3.7 m-20 -99.47 143.31 29.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 63.24 109.271 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 52.0 tt0 -46.99 134.32 10.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 73.2 110.315 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 90.77 6.22 67.77 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.478 1.111 . . . . 62.24 111.01 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.421 ' HB2' ' O ' ' B' ' 2' ' ' ASN . 5.8 m-20 -90.15 155.17 19.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 0.754 . . . . 74.44 109.263 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.476 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.3 t -123.94 136.08 61.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 61.52 109.256 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.549 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 9.8 m-85 -127.18 127.98 45.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 74.13 110.964 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.596 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 14.4 tttt -121.86 163.1 19.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 65.12 109.314 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.428 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 5.3 t -100.05 173.6 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 74.54 108.309 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 74.5 mm-40 -120.99 7.68 10.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 63.54 110.294 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.423 ' HG ' ' N ' ' B' ' 12' ' ' CYS . 1.0 OUTLIER -134.17 -66.15 0.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 73.25 109.282 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.423 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 13.4 p -70.08 -9.93 57.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.436 1.085 . . . . 41.4 108.295 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 50.35 47.88 42.29 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.484 1.115 . . . . 50.45 110.922 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.596 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.6 tt0 -98.49 141.0 31.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.568 0.805 . . . . 65.1 110.3 179.924 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.438 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 52.0 t -121.89 132.19 71.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 71.2 109.35 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.537 HG21 ' CE ' ' B' ' 33' ' ' MET . 27.2 m -141.88 163.85 19.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.472 1.108 . . . . 73.53 109.275 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.531 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.2 ttmt -119.03 161.39 20.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 72.41 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.675 HG21 ' HB1' ' B' ' 1' ' ' ALA . 73.0 t -106.35 87.68 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 63.41 109.316 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.07 -43.13 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 72.2 109.277 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.47 ' HB2' HG23 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -140.3 115.84 10.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 1.115 . . . . 64.21 110.344 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.463 ' CB ' ' O ' ' B' ' 1' ' ' ALA . 2.2 pt-20 -65.47 159.29 24.67 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 74.31 110.347 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -159.5 -167.13 19.72 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.512 1.132 . . . . 30.53 110.999 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -109.04 52.37 0.65 Allowed Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.041 -0.823 . . . . 64.41 111.041 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -134.5 -165.99 11.06 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 110.956 -0.858 . . . . 75.24 110.956 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 24.0 m -128.58 149.44 50.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 61.12 110.418 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.614 HD21 HG11 ' A' ' 16' ' ' VAL . 66.1 mt -94.09 80.31 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 70.43 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.481 ' CG1' ' HB ' ' A' ' 27' ' ' VAL . 38.4 t -81.7 153.87 4.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 51.05 109.301 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.452 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 10.4 p -172.37 126.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 75.54 108.32 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.523 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 14.6 p 48.71 66.23 1.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 60.4 108.343 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 37.08 31.5 0.06 OUTLIER Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.566 1.166 . . . . 74.42 111.006 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' B' ' 29' ' ' CYS . 21.7 tt0 -139.02 142.17 38.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.593 0.819 . . . . 73.44 110.27 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' B' ' 33' ' ' MET . 69.7 m-20 -84.22 95.88 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.21 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.537 ' CE ' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -36.56 122.03 0.76 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.136 . . . . 72.22 110.97 -179.936 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.2 t -73.64 162.53 4.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 75.34 109.273 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.549 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.43 139.9 45.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 63.01 109.291 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.476 ' HG3' HG12 ' B' ' 6' ' ' VAL . 17.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 74.12 110.299 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.5 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.319 -0.623 . . . . 61.41 109.319 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.413 ' CG ' ' C ' ' A' ' 1' ' ' ALA . 0.0 OUTLIER 42.93 91.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.135 . . . . 75.32 109.299 179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.408 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 17.7 tt0 -42.69 144.86 0.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 75.34 110.276 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.408 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 87.66 9.43 71.87 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.468 1.105 . . . . 22.41 111.036 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.405 ' OD2' ' OD1' ' A' ' 2' ' ' ASN . 0.8 OUTLIER -105.1 153.62 21.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.747 . . . . 65.3 109.272 179.983 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.524 HG22 ' HG3' ' A' ' 17' ' ' LYS . 41.0 t -114.56 140.12 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 64.31 109.349 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.589 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 4.9 m-85 -127.29 132.41 50.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.538 1.149 . . . . 62.11 111.04 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.693 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.2 tttt -108.5 160.16 16.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 73.44 109.264 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.412 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 44.8 t -81.54 -23.97 36.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.522 1.139 . . . . 72.25 108.244 -179.922 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.471 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 59.8 mm-40 62.01 11.76 4.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 71.33 110.332 -179.975 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.43 HD11 ' HG3' ' A' ' 31' ' ' GLU . 14.1 mt -130.65 -85.28 0.52 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.133 . . . . 62.0 109.291 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.6 p -57.57 -37.19 72.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.528 1.143 . . . . 64.1 108.33 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 105.29 33.38 3.68 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.484 1.115 . . . . 65.13 110.966 179.928 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -95.44 135.97 36.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 0.801 . . . . 71.12 110.305 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.693 HG22 ' HG3' ' A' ' 8' ' ' LYS . 87.5 t -121.53 133.4 68.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 74.23 109.278 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.583 HG12 ' HA ' ' B' ' 18' ' ' VAL . 11.7 m -137.59 162.9 31.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 73.14 109.294 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.524 ' HG3' HG22 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -111.12 168.92 9.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 61.43 109.294 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.5 HG21 ' HB3' ' A' ' 1' ' ' ALA . 79.0 t -109.23 92.25 2.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 71.43 109.362 179.921 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -41.48 72.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 62.14 109.322 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -145.53 121.17 10.46 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 75.42 110.293 -179.929 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -47.38 156.93 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 75.43 110.296 -179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.37 -173.11 13.15 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.574 1.172 . . . . 73.42 110.993 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.04 -37.63 2.88 Favored Glycine 0 CA--C 1.53 1.012 0 N-CA-C 111.01 -0.836 . . . . 53.32 111.01 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -85.98 -169.8 46.33 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.982 -0.847 . . . . 52.34 110.982 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -117.36 142.8 46.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 0.746 . . . . 70.05 110.35 -179.961 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.766 HD21 ' OE1' ' B' ' 14' ' ' GLN . 12.3 mt -68.79 122.99 19.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.441 1.088 . . . . 72.31 109.253 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.436 ' CG1' ' HB ' ' B' ' 27' ' ' VAL . 3.5 t -115.33 149.52 17.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 72.34 109.334 179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 19.5 t -165.4 128.57 2.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 71.32 108.269 -179.99 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.0 m 61.12 42.77 11.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 54.05 108.371 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.87 25.64 38.04 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.498 1.123 . . . . 41.54 111.003 -179.912 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.43 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -128.33 153.25 47.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 0.741 . . . . 72.33 110.303 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.21 99.9 11.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.468 1.105 . . . . 73.22 109.327 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.511 ' HE1' HG21 ' A' ' 16' ' ' VAL . 6.3 mtp -38.7 131.56 1.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 71.34 110.97 -179.906 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.471 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 4.7 t -87.43 160.77 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.153 . . . . 51.33 109.303 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.589 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -104.46 145.6 30.05 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.587 1.179 . . . . 74.23 109.342 179.928 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.406 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 16.8 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 75.45 110.277 -179.955 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 1.089 ' H2 ' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.298 -0.63 . . . . 73.15 109.298 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.409 ' O ' ' N ' ' B' ' 5' ' ' ASP . 14.0 m-20 -90.01 137.96 31.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 65.42 109.334 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 32.1 tt0 -39.38 110.43 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 75.43 110.252 -179.924 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.42 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 107.99 1.61 34.0 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.547 1.154 . . . . 72.4 111.042 -179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.409 ' N ' ' O ' ' B' ' 2' ' ' ASN . 7.7 m-20 -85.12 155.31 21.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 0.772 . . . . 64.21 109.316 179.951 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.725 HG12 ' HG3' ' B' ' 36' ' ' GLN . 11.7 t -125.13 138.82 53.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.45 1.094 . . . . 73.54 109.312 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.611 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.0 m-85 -130.64 131.5 44.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.085 . . . . 65.22 111.005 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.792 ' HG3' HG22 ' B' ' 15' ' ' VAL . 10.0 ttpt -130.3 157.45 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.436 1.085 . . . . 74.41 109.336 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.45 ' N ' ' HG2' ' B' ' 8' ' ' LYS . 14.4 t -101.19 169.18 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 64.53 108.284 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -112.24 -6.19 14.11 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 61.33 110.274 -179.964 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 1.034 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -110.23 -72.07 0.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.575 1.172 . . . . 74.2 109.29 -179.99 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 24.5 p -65.3 -20.41 66.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.444 1.09 . . . . 72.11 108.251 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.81 31.54 78.59 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.559 1.162 . . . . 62.15 110.926 179.937 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.766 ' OE1' HD21 ' A' ' 26' ' ' LEU . 2.2 tt0 -87.48 136.6 32.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.547 0.792 . . . . 74.35 110.339 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.792 HG22 ' HG3' ' B' ' 8' ' ' LYS . 21.6 t -118.36 139.38 45.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 64.45 109.294 -179.954 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.494 HG13 ' OE1' ' B' ' 14' ' ' GLN . 15.9 m -147.05 161.68 8.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 63.44 109.293 179.979 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.524 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -110.86 162.87 14.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 53.52 109.316 179.983 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 1.089 HG21 ' H2 ' ' B' ' 1' ' ' ALA . 73.5 t -106.84 85.68 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 72.15 109.265 -179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.04 -40.85 87.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 51.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 37.4 mt-10 -144.98 122.19 11.51 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.449 1.093 . . . . 72.54 110.31 -179.92 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -66.44 157.72 31.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 75.14 110.312 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -133.27 -133.92 3.43 Favored Glycine 0 CA--C 1.529 0.916 0 O-C-N 124.435 1.084 . . . . 73.05 111.014 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -157.96 44.76 0.48 Allowed Glycine 0 CA--C 1.53 1.003 0 N-CA-C 111.021 -0.832 . . . . 71.43 111.021 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.03 -151.65 5.52 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 111.048 -0.821 . . . . 73.22 111.048 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.5 ' CG2' ' OD2' ' B' ' 32' ' ' ASP . 3.0 m -126.65 151.38 48.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.568 0.804 . . . . 44.32 110.468 179.936 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 60.4 mt -102.67 89.78 3.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 71.44 109.301 -179.96 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.437 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.3 t -82.18 159.81 3.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 70.03 109.345 179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.454 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 23.9 p -172.53 137.94 0.86 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 63.25 108.239 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 1.034 ' SG ' HD12 ' B' ' 11' ' ' LEU . 29.6 p 45.84 65.28 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 50.15 108.302 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.21 38.39 0.36 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 74.0 111.06 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -145.57 -164.92 2.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 0.768 . . . . 52.45 110.227 -179.949 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.5 ' OD2' ' CG2' ' B' ' 25' ' ' THR . 0.2 OUTLIER -127.38 106.13 8.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 74.42 109.281 -179.966 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.502 ' HE3' ' HB3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -43.2 148.44 0.29 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.516 1.135 . . . . 73.22 111.011 179.971 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -97.56 162.45 2.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 63.03 109.292 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.611 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.65 149.67 29.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 75.41 109.325 179.964 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.725 ' HG3' HG12 ' B' ' 6' ' ' VAL . 5.9 mm-40 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.607 1.192 . . . . 63.15 110.375 179.906 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.362 -0.607 . . . . 71.45 109.362 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 40.1 m-20 -121.35 124.49 44.69 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 62.24 109.332 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.2 tt0 -61.27 115.77 4.09 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 71.02 110.348 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.58 8.09 38.26 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.455 1.097 . . . . 74.32 110.93 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -104.53 147.24 27.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.544 0.791 . . . . 75.13 109.313 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.439 HG12 ' HG3' ' A' ' 36' ' ' GLN . 17.7 t -109.99 146.92 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.544 1.153 . . . . 72.43 109.289 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.548 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -133.75 130.86 38.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 71.12 110.997 179.995 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.75 ' HG3' HG22 ' A' ' 15' ' ' VAL . 63.3 tttt -107.33 161.05 15.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 50.31 109.307 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.404 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 41.7 t -81.25 -25.74 36.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 75.33 108.282 -179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.468 ' HG3' ' CG2' ' A' ' 34' ' ' VAL . 14.1 mm-40 64.59 9.52 5.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 71.14 110.268 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.404 ' HB2' ' SG ' ' A' ' 9' ' ' CYS . 33.2 mt -129.75 -87.25 0.52 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.521 1.138 . . . . 54.44 109.294 -179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 29.7 p -56.88 -33.91 67.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.147 . . . . 72.31 108.296 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.412 ' O ' ' CD ' ' B' ' 20' ' ' GLU . . . 102.13 36.33 3.67 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.499 1.125 . . . . 65.51 110.993 179.968 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.478 ' NE2' HD21 ' B' ' 26' ' ' LEU . 7.9 tt0 -93.09 132.59 37.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.401 0.706 . . . . 61.42 110.359 179.935 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.75 HG22 ' HG3' ' A' ' 8' ' ' LYS . 17.9 t -120.94 127.03 75.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 70.04 109.28 -179.949 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.722 HG12 ' HA ' ' B' ' 18' ' ' VAL . 21.5 m -137.38 164.28 29.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 75.11 109.331 179.956 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.9 OUTLIER -116.62 159.94 21.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 71.53 109.34 -179.964 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.505 ' HA ' HG12 ' B' ' 16' ' ' VAL . 42.9 t -106.2 86.17 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 73.25 109.325 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.01 -41.26 99.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 73.02 109.286 -179.932 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.3 116.31 8.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 73.32 110.288 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -65.16 150.66 47.78 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.138 . . . . 72.33 110.314 179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.95 -166.34 10.67 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.431 1.082 . . . . 53.45 111.059 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.44 40.87 2.3 Favored Glycine 0 CA--C 1.529 0.964 0 N-CA-C 110.937 -0.865 . . . . 71.34 110.937 -179.938 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.54 142.75 10.25 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 110.978 -0.849 . . . . 72.22 110.978 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 15.4 t -87.52 139.53 30.45 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 0.769 . . . . 53.15 110.358 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.754 HD21 ' NE2' ' B' ' 14' ' ' GLN . 5.7 mt -80.41 123.98 28.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 64.3 109.329 179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 2.7 t -118.03 154.26 20.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 75.03 109.335 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.2 t -160.06 131.08 5.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 74.42 108.318 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 75.2 m 59.99 41.11 17.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 63.41 108.3 179.964 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 57.54 26.6 57.29 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.548 1.155 . . . . 73.41 111.06 -179.912 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.482 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 26.8 tt0 -128.74 161.46 29.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 0.761 . . . . 73.54 110.283 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.482 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 3.0 p-10 -89.65 104.71 17.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 34.35 109.307 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.57 ' HE1' HG21 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -42.88 135.33 3.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 73.45 110.979 179.954 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.468 ' CG2' ' HG3' ' A' ' 10' ' ' GLU . 6.6 t -91.59 164.22 2.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 65.32 109.231 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.548 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.82 141.65 39.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 61.24 109.218 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.44 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.8 mm-40 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 73.43 110.343 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.421 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.293 -0.632 . . . . 72.15 109.293 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.421 ' O ' ' O ' ' B' ' 1' ' ' ALA . 8.6 m120 55.95 108.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 75.23 109.314 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 61.3 tt0 -52.25 153.47 2.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.089 . . . . 71.23 110.327 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.05 4.97 79.44 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.491 1.119 . . . . 71.41 110.954 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -79.4 156.46 27.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 0.751 . . . . 75.1 109.245 -179.953 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.41 HG12 ' HB2' ' B' ' 36' ' ' GLN . 1.0 OUTLIER -126.96 147.52 31.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.556 1.16 . . . . 75.44 109.299 -179.986 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.547 ' CZ ' ' HB3' ' B' ' 35' ' ' LYS . 5.2 m-85 -135.46 128.22 31.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 63.02 111.058 179.967 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.904 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.6 OUTLIER -123.95 148.51 46.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.454 1.096 . . . . 75.45 109.31 -179.973 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.412 ' O ' ' HD2' ' B' ' 8' ' ' LYS . 12.6 t -92.5 170.09 10.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 55.33 108.265 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mm-40 -113.65 -3.56 13.57 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.495 1.122 . . . . 71.3 110.372 179.924 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 1.008 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -118.06 -73.94 0.62 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 63.24 109.326 179.935 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 30.4 p -64.41 -14.75 58.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 63.31 108.296 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 53.66 38.95 59.86 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.581 1.176 . . . . 64.25 111.015 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.754 ' NE2' HD21 ' A' ' 26' ' ' LEU . 3.4 tt0 -86.9 141.54 28.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 0.788 . . . . 75.55 110.32 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.904 HG22 ' CG ' ' B' ' 8' ' ' LYS . 23.3 t -116.04 131.95 66.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 73.43 109.315 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.805 HG21 ' HE1' ' B' ' 33' ' ' MET . 18.6 m -143.36 164.61 15.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 72.34 109.277 179.944 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.604 ' HG2' ' N ' ' B' ' 18' ' ' VAL . 7.9 tttp -124.52 156.01 38.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 75.33 109.241 -179.944 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.722 ' HA ' HG12 ' A' ' 16' ' ' VAL . 64.6 t -100.38 83.77 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.582 1.176 . . . . 70.34 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tt -59.03 -45.79 89.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 74.21 109.19 -179.915 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.412 ' CD ' ' O ' ' A' ' 13' ' ' GLY . 0.0 OUTLIER -138.15 126.5 23.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 65.35 110.309 -179.984 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.401 ' O ' ' O ' ' B' ' 20' ' ' GLU . 4.2 mt-10 -42.43 165.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 74.12 110.252 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.438 ' HA3' ' HB2' ' A' ' 14' ' ' GLN . . . -159.99 137.41 5.05 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.484 1.115 . . . . 53.12 111.024 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.58 46.81 3.52 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.97 -0.852 . . . . 72.34 110.97 -179.957 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -141.12 -153.28 5.92 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 111.017 -0.833 . . . . 53.45 111.017 179.965 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.449 ' CG2' ' OD1' ' B' ' 32' ' ' ASP . 8.8 m -128.67 153.15 47.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 0.788 . . . . 74.32 110.381 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.478 HD21 ' NE2' ' A' ' 14' ' ' GLN . 66.4 mt -105.23 83.25 1.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 73.1 109.341 179.97 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.411 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.3 t -79.48 156.77 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 61.02 109.321 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.457 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.1 p -168.97 135.85 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 64.34 108.345 -179.925 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 1.008 ' SG ' HD12 ' B' ' 11' ' ' LEU . 19.8 p 47.49 64.06 1.74 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 62.12 108.28 179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 39.78 36.03 0.7 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.456 1.097 . . . . 64.22 111.028 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.564 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -143.11 -164.79 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.566 0.804 . . . . 71.32 110.283 -179.98 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.449 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.7 OUTLIER -129.68 103.7 7.0 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 74.34 109.271 -179.957 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.805 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -43.43 142.06 1.22 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 65.32 110.959 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.0 t -89.54 162.27 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 65.04 109.299 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.547 ' HB3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -106.6 125.64 51.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.093 . . . . 74.21 109.315 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.436 ' CD ' ' HB2' ' B' ' 8' ' ' LYS . 23.6 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.549 1.156 . . . . 72.25 110.304 -179.99 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.904 ' HB1' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.287 -0.635 . . . . 73.2 109.287 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.412 ' O ' ' HB2' ' A' ' 5' ' ' ASP . 10.4 p30 -77.68 133.53 38.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 73.45 109.297 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 61.3 tt0 -40.81 133.59 2.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.574 1.171 . . . . 74.34 110.322 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.95 -0.52 60.65 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.459 1.099 . . . . 74.43 111.057 -179.94 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.412 ' HB2' ' O ' ' A' ' 2' ' ' ASN . 2.0 m-20 -97.29 152.3 19.02 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 0.75 . . . . 72.51 109.311 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 5.6 t -117.61 146.68 21.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.435 1.084 . . . . 60.33 109.308 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.584 ' O ' ' HE1' ' A' ' 33' ' ' MET . 6.3 m-85 -127.56 140.23 52.25 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.416 1.072 . . . . 73.3 110.999 179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.626 ' HG3' HG22 ' A' ' 15' ' ' VAL . 66.2 tttt -120.11 129.45 54.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 62.33 109.38 179.933 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.438 ' O ' ' HB2' ' A' ' 10' ' ' GLU . 54.1 t -50.94 -32.31 20.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 65.13 108.295 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.438 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 2.1 mm-40 69.45 6.02 5.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 1.084 . . . . 75.42 110.298 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.514 HD11 ' OE1' ' A' ' 31' ' ' GLU . 28.6 mt -123.37 -82.42 0.65 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.602 1.189 . . . . 63.31 109.252 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.0 p -58.94 -43.9 91.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 71.33 108.301 -179.959 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.86 27.49 3.22 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.564 1.165 . . . . 65.51 110.978 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.484 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 1.7 tt0 -90.8 136.57 32.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 0.79 . . . . 75.02 110.293 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.626 HG22 ' HG3' ' A' ' 8' ' ' LYS . 87.0 t -123.82 132.86 70.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 72.53 109.342 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.613 HG22 ' HE1' ' A' ' 33' ' ' MET . 16.3 m -137.46 163.44 31.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 72.13 109.321 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.608 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.7 OUTLIER -115.47 152.21 33.36 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 74.41 109.341 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.904 HG21 ' HB1' ' A' ' 1' ' ' ALA . 54.9 t -96.15 88.38 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 65.55 109.286 -179.947 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.588 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 5.8 tp -68.65 -42.17 78.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 75.23 109.336 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -149.98 107.23 3.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 74.2 110.339 179.962 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -68.15 151.62 46.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 75.3 110.316 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.42 -158.23 7.5 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.538 1.149 . . . . 62.13 110.934 -179.889 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.72 52.66 1.48 Allowed Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.024 -0.83 . . . . 51.31 111.024 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -152.23 171.31 31.52 Favored Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.005 -0.838 . . . . 71.52 111.005 179.973 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 4.0 m -121.27 142.86 49.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.469 0.746 . . . . 60.51 110.395 -179.996 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mt -76.28 113.52 13.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 65.1 109.321 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 5.2 t -113.2 142.32 26.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 54.22 109.293 -179.979 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.7 t -159.6 127.23 4.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 44.33 108.275 179.976 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.414 ' C ' ' N ' ' A' ' 31' ' ' GLU . 51.6 m 56.64 56.59 5.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 72.15 108.232 179.947 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 43.29 25.66 0.47 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.556 1.16 . . . . 75.51 110.972 179.892 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.514 ' OE1' HD11 ' A' ' 11' ' ' LEU . 12.2 tt0 -128.04 146.37 50.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 0.749 . . . . 72.02 110.317 179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.477 ' O ' ' C ' ' A' ' 33' ' ' MET . 0.6 OUTLIER -80.97 98.54 7.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 74.41 109.316 179.983 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.613 ' HE1' HG22 ' A' ' 16' ' ' VAL . 9.6 mtp -31.14 126.43 0.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 75.03 110.963 -179.962 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.427 HG21 ' HG3' ' A' ' 10' ' ' GLU . 10.1 t -79.61 163.06 3.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 73.23 109.278 -179.984 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.569 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -114.66 135.6 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 73.43 109.304 -179.959 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.3 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 73.04 110.31 -179.97 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.495 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.366 -0.605 . . . . 61.02 109.366 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.546 ' O ' ' C ' ' B' ' 3' ' ' GLU . 3.3 p-10 43.84 97.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.105 . . . . 43.31 109.299 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.546 ' C ' ' O ' ' B' ' 2' ' ' ASN . 58.6 tt0 -26.22 131.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 74.34 110.319 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 106.37 8.65 32.82 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.467 1.105 . . . . 72.43 111.011 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.413 ' CG ' ' O ' ' B' ' 1' ' ' ALA . 0.6 OUTLIER -88.79 161.27 16.85 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 0.762 . . . . 62.23 109.315 -179.969 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.446 HG12 ' HG3' ' B' ' 36' ' ' GLN . 5.1 t -123.18 136.98 58.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.573 1.171 . . . . 60.11 109.345 179.992 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.62 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.7 m-85 -122.65 135.64 54.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.439 1.087 . . . . 74.33 111.007 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.918 ' HB2' HG22 ' B' ' 15' ' ' VAL . 1.5 tttt -131.96 154.16 49.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.581 1.176 . . . . 64.52 109.326 179.911 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 36.5 t -104.12 167.61 9.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 61.32 108.304 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 79.2 mm-40 -108.3 -20.88 12.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 72.42 110.264 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.873 HD12 ' SG ' ' B' ' 29' ' ' CYS . 1.0 OUTLIER -90.52 -76.78 0.42 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 70.2 109.308 179.961 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 8.5 p -63.88 -28.35 69.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.159 . . . . 54.42 108.353 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.79 28.53 70.61 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.488 1.118 . . . . 52.23 111.015 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.492 ' HG2' ' N ' ' B' ' 15' ' ' VAL . 0.9 OUTLIER -83.38 140.85 32.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 0.751 . . . . 52.21 110.315 179.999 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.918 HG22 ' HB2' ' B' ' 8' ' ' LYS . 96.9 t -123.56 135.43 63.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 51.41 109.343 179.974 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.77 HG12 ' HA ' ' A' ' 18' ' ' VAL . 14.2 m -141.71 165.52 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 33.2 109.219 -179.944 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.544 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 5.1 ttmt -112.35 160.08 18.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 71.53 109.272 -179.972 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.582 ' HA ' HG12 ' A' ' 16' ' ' VAL . 77.6 t -105.54 85.58 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.566 1.166 . . . . 61.32 109.264 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.42 -41.64 84.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 50.33 109.302 179.956 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.409 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 2.5 tp10 -136.88 118.75 15.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 63.45 110.235 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 80.4 mt-10 -43.19 157.18 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 63.14 110.29 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.484 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -127.15 -162.85 11.29 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.449 1.093 . . . . 75.42 111.036 -179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -135.14 -43.83 0.11 Allowed Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.979 -0.848 . . . . 72.45 110.979 179.965 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.93 -147.73 0.65 Allowed Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.979 -0.848 . . . . 22.44 110.979 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.615 HG21 ' OD2' ' B' ' 32' ' ' ASP . 1.8 m -123.94 148.98 46.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 0.784 . . . . 62.54 110.378 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 43.6 mt -94.8 87.17 4.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 73.23 109.289 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.409 ' CG1' ' N ' ' B' ' 28' ' ' CYS . 2.1 t -79.84 158.47 4.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 75.34 109.265 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 16.5 p -169.65 137.26 1.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 75.3 108.357 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.873 ' SG ' HD12 ' B' ' 11' ' ' LEU . 21.9 p 46.78 65.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 75.54 108.293 -179.965 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.0 32.44 0.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.517 1.136 . . . . 72.21 111.045 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.687 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -139.84 -161.18 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 64.34 110.313 -179.926 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.615 ' OD2' HG21 ' B' ' 25' ' ' THR . 2.9 t0 -131.52 107.01 8.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 55.22 109.255 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.508 ' HE2' ' HB3' ' B' ' 33' ' ' MET . 0.4 OUTLIER -40.08 158.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 65.21 111.006 179.919 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.2 t -106.68 156.54 7.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 53.32 109.28 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.62 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.79 141.6 42.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 53.41 109.267 -179.997 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.446 ' HG3' HG12 ' B' ' 6' ' ' VAL . 15.6 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 70.52 110.316 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.428 ' O ' ' CB ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.29 -0.633 . . . . 71.12 109.29 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.428 ' CB ' ' O ' ' A' ' 1' ' ' ALA . 21.8 m-20 76.49 121.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 72.03 109.297 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.447 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 34.1 tt0 -49.44 143.98 6.08 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.527 1.142 . . . . 70.3 110.232 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.447 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 92.15 4.21 66.9 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.491 1.119 . . . . 73.11 110.969 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.406 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 1.1 m-20 -96.48 151.36 19.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 0.75 . . . . 60.54 109.287 -179.945 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.89 145.66 22.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.442 1.089 . . . . 74.22 109.291 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.805 ' CZ ' ' HB3' ' A' ' 35' ' ' LYS . 5.5 m-85 -130.91 126.87 37.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 74.4 111.043 179.97 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.795 ' HG3' HG22 ' A' ' 15' ' ' VAL . 56.8 tttt -111.14 138.74 47.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.165 . . . . 71.44 109.298 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.418 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 52.6 t -59.17 -28.76 66.9 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.532 1.145 . . . . 64.35 108.331 179.931 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.405 ' HB2' ' O ' ' A' ' 9' ' ' CYS . 10.6 mm-40 66.3 7.01 4.6 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 74.52 110.268 179.975 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.521 HD11 ' OE1' ' A' ' 31' ' ' GLU . 26.8 mt -125.2 -84.8 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 65.43 109.288 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 25.0 p -57.6 -39.99 78.08 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 75.31 108.321 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.24 29.16 3.55 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.483 1.114 . . . . 64.01 110.923 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -88.08 131.78 34.54 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.45 0.735 . . . . 71.31 110.254 -179.996 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.795 HG22 ' HG3' ' A' ' 8' ' ' LYS . 68.1 t -120.01 128.99 75.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.506 1.129 . . . . 73.5 109.239 -179.963 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.712 HG12 ' HA ' ' B' ' 18' ' ' VAL . 16.5 m -137.91 163.67 29.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 75.52 109.317 179.955 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.584 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 9.6 tttt -116.79 151.36 36.65 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.521 1.138 . . . . 73.31 109.284 -179.974 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.804 ' HA ' HG12 ' B' ' 16' ' ' VAL . 44.2 t -97.45 86.89 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 74.35 109.324 179.96 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.472 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -68.43 -42.28 79.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.572 1.17 . . . . 64.53 109.334 179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -138.74 106.69 5.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 71.14 110.29 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -60.67 147.72 41.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 74.14 110.235 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.11 -147.39 7.04 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 65.15 111.023 179.968 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -106.22 -49.03 0.95 Allowed Glycine 0 CA--C 1.53 1.027 0 N-CA-C 111.001 -0.839 . . . . 43.31 111.001 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.95 162.44 52.8 Favored Glycine 0 CA--C 1.529 0.944 0 N-CA-C 111.077 -0.809 . . . . 71.41 111.077 179.922 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.3 t -96.96 152.32 18.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 0.735 . . . . 71.12 110.402 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.408 ' O ' ' HB2' ' A' ' 33' ' ' MET . 1.0 OUTLIER -81.0 125.52 30.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 1.066 . . . . 73.14 109.316 179.928 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 12.5 t -115.51 149.15 17.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 75.1 109.276 179.988 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 13.6 t -157.36 130.32 7.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 73.11 108.252 -179.968 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.7 m 57.46 47.16 16.81 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 72.21 108.317 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 51.12 30.03 22.8 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.544 1.152 . . . . 73.22 110.985 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.521 ' OE1' HD11 ' A' ' 11' ' ' LEU . 13.9 tt0 -132.56 152.36 51.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 0.799 . . . . 61.12 110.302 179.948 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -81.8 103.26 11.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 75.33 109.376 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.606 ' HE3' HG22 ' A' ' 16' ' ' VAL . 35.6 mtp -42.4 126.26 3.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.499 1.124 . . . . 73.21 110.953 -179.944 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.415 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 4.7 t -85.24 164.73 2.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 74.41 109.276 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.805 ' HB3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -124.43 140.33 53.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 75.53 109.328 179.995 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.131 . . . . 73.32 110.348 179.954 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.592 ' H1 ' ' HB2' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.331 -0.618 . . . . 73.02 109.331 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 7.1 m120 52.43 98.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 70.22 109.352 -179.946 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 59.1 tt0 -46.14 134.15 8.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 74.25 110.322 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.07 8.15 56.93 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.417 1.073 . . . . 65.42 111.037 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -87.87 146.63 25.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 0.772 . . . . 61.22 109.326 179.967 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 1.5 t -117.96 138.34 48.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 65.32 109.255 -179.944 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.643 ' CE2' ' HB3' ' B' ' 35' ' ' LYS . 7.3 m-85 -126.03 142.74 51.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 70.02 111.043 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.658 ' HD3' ' O ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -138.3 150.3 46.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 72.14 109.301 -179.974 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.658 ' O ' ' HD3' ' B' ' 8' ' ' LYS . 15.3 t -97.07 158.45 15.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 70.33 108.333 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -108.87 13.52 24.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 74.14 110.34 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.687 HD23 ' SG ' ' B' ' 29' ' ' CYS . 6.7 tp -131.71 -72.74 0.53 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 75.44 109.314 -179.986 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.41 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 25.4 p -66.82 -18.43 65.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 72.43 108.336 179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 61.41 44.69 97.71 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.483 1.115 . . . . 72.03 110.968 179.999 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.468 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.2 tt0 -99.92 134.27 43.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 0.737 . . . . 73.11 110.267 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.529 HG22 ' HB2' ' B' ' 8' ' ' LYS . 13.5 t -121.14 130.9 74.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.117 . . . . 52.23 109.276 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 1.098 HG22 ' HE3' ' B' ' 33' ' ' MET . 27.3 m -140.7 163.85 21.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 72.41 109.329 179.957 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.537 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.5 OUTLIER -111.35 158.45 19.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 51.43 109.336 -179.992 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.712 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.2 t -109.01 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.45 1.094 . . . . 62.25 109.309 179.941 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.0 -41.49 86.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.407 1.067 . . . . 74.04 109.29 179.984 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.85 119.77 13.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 74.32 110.252 -179.987 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.592 ' HB2' ' H1 ' ' B' ' 1' ' ' ALA . 12.0 pt-20 -64.65 157.8 26.2 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.495 1.122 . . . . 75.14 110.232 -179.948 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -152.95 160.65 29.18 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 70.33 111.033 179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.06 53.63 4.49 Favored Glycine 0 CA--C 1.531 1.038 0 N-CA-C 110.969 -0.852 . . . . 72.11 110.969 -179.945 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -136.24 -164.22 10.16 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 110.959 -0.856 . . . . 73.43 110.959 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 23.5 m -123.06 149.5 44.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 0.757 . . . . 72.41 110.492 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 26.1 mt -101.1 76.76 1.76 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 70.14 109.363 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.49 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.5 t -80.93 154.33 4.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.526 1.141 . . . . 44.11 109.192 -179.922 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.545 ' SG ' ' HG3' ' B' ' 33' ' ' MET . 16.6 p -165.36 137.35 4.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 44.45 108.305 -179.962 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.687 ' SG ' HD23 ' B' ' 11' ' ' LEU . 23.4 p 46.41 67.69 0.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 1.08 . . . . 72.32 108.335 179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.417 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.11 34.46 0.08 OUTLIER Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.504 1.128 . . . . 62.05 111.023 -179.916 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.49 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -140.9 -161.96 1.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.435 0.727 . . . . 72.32 110.283 179.945 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 26.9 t70 -133.38 106.32 7.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.569 1.168 . . . . 70.25 109.299 -179.941 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 1.098 ' HE3' HG22 ' B' ' 16' ' ' VAL . 0.8 OUTLIER -45.32 163.06 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 74.25 111.014 179.991 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 4.4 t -109.74 164.03 6.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 63.24 109.302 179.899 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.643 ' HB3' ' CE2' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -116.31 135.81 53.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 73.12 109.287 179.992 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.457 ' NE2' ' H ' ' B' ' 8' ' ' LYS . 2.9 mm-40 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 71.12 110.364 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.403 ' O ' ' CG ' ' A' ' 5' ' ' ASP . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.296 -0.631 . . . . 71.23 109.296 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.1 m120 62.71 126.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 73.35 109.349 -179.947 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.415 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 66.5 tt0 -53.67 149.04 8.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.558 1.161 . . . . 63.43 110.313 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.415 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 89.8 0.58 78.19 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.474 1.109 . . . . 73.22 110.964 179.993 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 0.7 OUTLIER -98.01 148.58 23.35 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 0.744 . . . . 55.32 109.321 179.961 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.444 HG13 ' O ' ' A' ' 16' ' ' VAL . 27.4 t -113.06 142.63 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 70.43 109.308 -179.995 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.614 ' CE2' ' HB2' ' A' ' 35' ' ' LYS . 8.8 m-85 -126.11 138.43 53.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 75.21 110.968 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.6 ' HG3' HG22 ' A' ' 15' ' ' VAL . 2.6 tttt -113.48 156.43 23.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 64.05 109.365 179.921 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.8 t -78.53 -23.81 46.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.068 . . . . 54.24 108.303 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 61.94 10.94 3.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.108 . . . . 63.12 110.258 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 36.6 mt -131.24 -85.76 0.5 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 74.3 109.35 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.9 p -60.76 -28.09 68.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 72.12 108.271 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 96.8 34.15 5.84 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.481 1.113 . . . . 72.33 111.011 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.467 ' HB2' ' CA ' ' B' ' 22' ' ' GLY . 4.0 tt0 -87.02 133.12 33.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 51.54 110.261 -179.974 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.6 HG22 ' HG3' ' A' ' 8' ' ' LYS . 50.4 t -119.97 128.46 75.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 74.21 109.261 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.705 HG12 ' HA ' ' B' ' 18' ' ' VAL . 12.4 m -138.78 164.68 25.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.42 1.075 . . . . 74.41 109.314 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.427 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 0.0 OUTLIER -118.0 165.01 14.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 63.43 109.306 179.953 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.505 ' HA ' HG12 ' B' ' 16' ' ' VAL . 75.9 t -109.26 89.31 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 71.41 109.342 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.407 HD22 ' HA ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -70.06 -41.37 74.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 73.0 109.302 -179.951 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -144.2 104.23 4.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.595 1.184 . . . . 71.3 110.289 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -62.01 148.26 44.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 73.14 110.33 179.997 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -140.67 -168.28 11.34 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.447 1.092 . . . . 61.23 110.984 -179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -97.91 44.93 1.75 Allowed Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.019 -0.832 . . . . 32.14 111.019 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.1 143.68 11.91 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.943 -0.863 . . . . 74.53 110.943 -179.96 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.9 t -92.42 136.4 33.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 0.792 . . . . 52.22 110.426 179.949 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.402 ' O ' ' HB2' ' A' ' 33' ' ' MET . 7.3 mt -77.75 123.97 27.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 74.5 109.289 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.4 ' HB ' ' HB ' ' B' ' 27' ' ' VAL . 2.4 t -118.43 149.95 20.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.102 . . . . 63.51 109.308 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 17.2 t -157.06 131.4 8.52 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.5 1.125 . . . . 70.22 108.34 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 74.4 m 59.16 46.06 13.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 65.33 108.275 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 54.35 26.59 37.51 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.52 1.137 . . . . 62.33 111.053 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.488 ' CG ' ' N ' ' A' ' 32' ' ' ASP . 34.0 tt0 -128.67 162.03 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 0.755 . . . . 74.02 110.296 179.967 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.488 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 m-20 -92.34 100.8 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 74.02 109.326 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.577 ' CE ' HG22 ' A' ' 16' ' ' VAL . 21.4 mtp -37.35 127.92 1.03 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 71.21 110.985 -179.922 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 11.1 t -82.67 161.31 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 72.54 109.329 -179.955 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.614 ' HB2' ' CE2' ' A' ' 7' ' ' TYR . 13.8 tmtt? -104.2 143.51 32.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.123 . . . . 74.31 109.263 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.439 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 16.1 mm-40 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 71.33 110.296 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.712 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.258 -0.645 . . . . 63.13 109.258 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.472 ' N ' ' OD2' ' B' ' 5' ' ' ASP . 27.1 p30 -118.98 57.45 0.88 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.421 1.076 . . . . 73.33 109.364 179.931 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.438 ' O ' ' O ' ' B' ' 2' ' ' ASN . 28.2 tt0 59.91 138.54 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 70.31 110.354 -179.948 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.416 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 73.01 21.21 80.04 Favored Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.531 1.145 . . . . 62.44 110.991 179.99 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.649 ' O ' HG23 ' B' ' 18' ' ' VAL . 0.0 OUTLIER -105.17 128.85 53.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 0.783 . . . . 75.53 109.294 -179.994 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 19.2 t -102.57 133.06 47.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.32 109.27 -179.966 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.596 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.8 m-85 -121.57 133.67 55.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 73.14 111.02 179.945 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.437 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 75.2 tttt -129.89 147.05 51.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 72.53 109.328 179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 5.5 t -90.27 169.57 11.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 45.34 108.263 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -118.48 5.18 11.72 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.435 1.085 . . . . 65.15 110.226 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 2.2 tp -128.63 -65.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 73.51 109.275 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.3 p -71.11 -11.42 60.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 75.24 108.264 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.03 48.72 45.23 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.528 1.143 . . . . 44.12 111.079 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.437 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 4.7 tt0 -103.89 131.12 51.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 73.52 110.362 -179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.402 HG22 ' HG3' ' B' ' 8' ' ' LYS . 18.3 t -113.57 134.82 55.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 42.44 109.274 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.707 HG21 ' HE1' ' B' ' 33' ' ' MET . 16.8 m -143.47 162.36 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.56 1.163 . . . . 64.34 109.318 179.949 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.608 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -115.78 159.14 21.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 60.15 109.212 -179.924 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.712 HG11 ' HB1' ' B' ' 1' ' ' ALA . 60.2 t -112.63 86.45 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 72.21 109.294 179.989 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.53 -41.56 96.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 71.21 109.289 -179.98 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.404 ' O ' ' O ' ' B' ' 21' ' ' GLU . 5.6 mt-10 -136.28 125.42 24.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 73.22 110.279 -179.986 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.47 ' CG ' ' N ' ' B' ' 22' ' ' GLY . 57.0 tt0 -40.01 160.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.534 1.146 . . . . 73.4 110.334 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.47 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -136.85 138.81 10.09 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.47 1.106 . . . . 31.23 111.0 179.975 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.15 38.86 3.14 Favored Glycine 0 CA--C 1.53 1.023 0 N-CA-C 110.947 -0.861 . . . . 71.54 110.947 -179.953 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -147.2 -144.05 3.95 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.031 -0.828 . . . . 51.21 111.031 -179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -128.93 149.16 50.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 0.749 . . . . 71.31 110.375 179.978 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.464 HD21 ' OE1' ' A' ' 14' ' ' GLN . 24.9 mt -95.15 81.09 3.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 73.25 109.31 179.973 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.439 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.4 t -82.06 154.2 4.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 53.42 109.287 -179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.454 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 14.9 p -165.62 135.12 3.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 71.23 108.234 -179.955 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.474 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.3 p 47.81 67.09 0.88 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.102 . . . . 71.32 108.329 179.994 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 37.58 31.39 0.08 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.596 1.185 . . . . 52.43 110.999 -179.974 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.439 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -135.71 -162.14 1.23 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.591 0.818 . . . . 74.45 110.267 179.939 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.69 102.28 5.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 71.14 109.271 -179.971 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.707 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -42.08 150.65 0.12 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 75.4 111.069 179.99 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.423 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.4 t -97.8 157.96 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.085 . . . . 74.23 109.327 -179.992 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.596 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -110.14 140.75 43.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 55.22 109.317 179.992 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.4 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 15.4 mm-40 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 74.0 110.279 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.442 ' CB ' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.357 -0.608 . . . . 44.32 109.357 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.436 ' OD1' ' CG ' ' A' ' 5' ' ' ASP . 1.9 p30 41.86 92.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 71.24 109.272 -179.973 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.439 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 37.1 tt0 -35.05 144.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 74.53 110.298 179.962 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.07 -3.5 51.78 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.493 1.121 . . . . 70.51 111.072 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.436 ' CG ' ' OD1' ' A' ' 2' ' ' ASN . 4.0 m-20 -91.3 153.38 19.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 0.773 . . . . 74.23 109.267 -179.982 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -120.69 139.84 46.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 32.25 109.275 -179.989 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 12.0 m-85 -124.39 136.48 54.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.428 1.08 . . . . 71.24 110.988 -179.987 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.562 ' HG3' HG22 ' A' ' 15' ' ' VAL . 36.1 tttt -123.36 137.02 54.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 1.148 . . . . 71.32 109.282 179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.5 t -72.16 152.31 42.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 72.11 108.312 179.964 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.518 ' O ' HD23 ' A' ' 11' ' ' LEU . 10.2 mm-40 -105.12 15.24 27.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 71.43 110.357 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.518 HD23 ' O ' ' A' ' 10' ' ' GLU . 4.3 mt -119.87 -81.21 0.63 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 73.21 109.358 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.4 p -67.65 -53.9 24.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.568 1.167 . . . . 61.3 108.298 179.959 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.11 25.99 2.85 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.473 1.108 . . . . 50.11 110.985 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.611 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.8 OUTLIER -76.4 137.74 39.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 0.745 . . . . 71.13 110.357 179.984 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.562 HG22 ' HG3' ' A' ' 8' ' ' LYS . 37.0 t -117.66 138.28 48.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.118 . . . . 74.4 109.3 -179.965 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.611 HG13 ' OE1' ' A' ' 14' ' ' GLN . 13.0 m -143.6 163.62 15.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 73.14 109.26 -179.923 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.528 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 5.0 ttmt -114.6 163.61 15.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.404 1.065 . . . . 72.5 109.361 179.956 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.49 ' N ' ' HG2' ' A' ' 17' ' ' LYS . 72.4 t -106.48 88.41 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 70.43 109.278 -179.988 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -69.27 -42.65 75.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 70.01 109.304 179.933 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.43 ' HB3' ' HB ' ' B' ' 15' ' ' VAL . 9.4 tp10 -138.64 126.78 22.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 51.35 110.299 -179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -47.86 156.04 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 65.43 110.331 -179.994 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.48 ' CA ' ' HB2' ' B' ' 14' ' ' GLN . . . -125.14 -167.71 12.62 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.45 1.094 . . . . 54.11 110.985 -179.942 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -114.02 -48.27 0.58 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.992 -0.843 . . . . 31.23 110.992 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -89.85 -172.94 45.31 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 110.993 -0.843 . . . . 63.11 110.993 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 12.7 t -97.42 150.43 21.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.455 0.738 . . . . 53.44 110.47 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.402 ' HB3' ' HE2' ' A' ' 33' ' ' MET . 61.6 mt -83.11 118.47 23.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 75.22 109.338 179.945 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.974 HG13 ' O ' ' A' ' 31' ' ' GLU . 45.2 t -109.86 140.76 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 63.2 109.298 -179.999 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.423 ' O ' ' C ' ' A' ' 29' ' ' CYS . 48.1 t -140.47 133.26 29.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 62.22 108.241 179.978 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.489 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 21.3 p 39.81 78.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 72.21 108.271 179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.445 ' C ' ' O ' ' A' ' 29' ' ' CYS . . . 33.13 41.49 0.13 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.487 1.117 . . . . 72.42 111.087 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.974 ' O ' HG13 ' A' ' 27' ' ' VAL . 0.0 OUTLIER -144.21 -173.63 4.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 0.788 . . . . 74.24 110.265 -179.994 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.636 ' OD1' HG22 ' A' ' 27' ' ' VAL . 0.1 OUTLIER -126.08 117.26 22.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.11 . . . . 70.22 109.304 -179.956 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.51 ' CE ' HG21 ' A' ' 16' ' ' VAL . 6.7 mtm -56.32 145.92 25.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 73.23 110.956 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.469 HG21 ' HG3' ' A' ' 10' ' ' GLU . 5.5 t -103.12 163.37 3.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.535 1.147 . . . . 75.12 109.279 179.963 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -107.19 131.25 54.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 64.11 109.301 179.938 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.425 ' NE2' ' HB3' ' A' ' 8' ' ' LYS . 22.7 mm-40 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 61.12 110.307 179.975 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.553 ' H2 ' ' HA ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.325 -0.62 . . . . 71.43 109.325 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' B' ' 1' ' ' ALA . 3.8 m-20 39.12 89.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 40.31 109.27 179.962 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -42.4 133.31 3.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 75.33 110.261 179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 91.96 12.15 59.37 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.524 1.14 . . . . 64.11 110.99 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -95.72 147.22 23.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 65.25 109.283 179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.568 HG22 ' HG3' ' B' ' 17' ' ' LYS . 8.3 t -112.68 142.22 25.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 62.33 109.27 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.594 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 5.2 m-85 -128.25 132.23 48.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 75.43 111.016 179.982 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.448 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 10.4 tttt -129.11 150.96 50.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.539 1.149 . . . . 62.3 109.27 -179.937 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 32.0 t -97.61 168.08 10.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 70.03 108.322 179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 81.6 mm-40 -108.56 -18.2 13.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 72.22 110.285 -179.954 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.894 HD12 ' SG ' ' B' ' 29' ' ' CYS . 0.5 OUTLIER -95.51 -77.2 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.558 1.161 . . . . 73.3 109.234 -179.932 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.7 p -61.21 -29.86 70.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.082 . . . . 71.0 108.259 -179.974 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 71.8 27.98 69.79 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.491 1.119 . . . . 74.51 110.999 -179.935 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.48 ' HB2' ' CA ' ' A' ' 22' ' ' GLY . 1.7 tt0 -82.07 142.13 32.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 0.751 . . . . 72.02 110.377 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.444 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 41.3 t -119.29 136.6 55.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.2 109.346 -179.975 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.558 HG22 ' SD ' ' B' ' 33' ' ' MET . 18.8 m -143.38 161.88 16.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.439 1.087 . . . . 61.51 109.297 179.971 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.568 ' HG3' HG22 ' B' ' 6' ' ' VAL . 3.1 tttt -113.03 166.08 11.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 73.31 109.328 -179.981 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.493 ' HA ' HG12 ' A' ' 16' ' ' VAL . 86.7 t -109.63 89.09 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 73.12 109.308 179.966 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.32 -41.2 77.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 63.44 109.336 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.407 ' HB3' ' HB ' ' A' ' 15' ' ' VAL . 16.6 tp10 -138.82 119.33 13.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 71.44 110.285 179.951 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.553 ' HA ' ' H2 ' ' B' ' 1' ' ' ALA . 46.8 mt-10 -41.55 150.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 74.44 110.218 -179.956 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.453 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -123.26 -160.77 10.97 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 71.43 110.967 179.969 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -131.79 -49.14 0.1 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.002 -0.839 . . . . 63.24 111.002 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -74.36 -158.4 5.91 Favored Glycine 0 CA--C 1.53 0.983 0 N-CA-C 111.008 -0.837 . . . . 33.15 111.008 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.456 HG21 ' OD2' ' B' ' 32' ' ' ASP . 1.9 m -114.04 151.1 32.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 74.22 110.401 -179.968 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 HE22 ' A' ' 14' ' ' GLN . 73.6 mt -89.52 89.43 7.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 61.11 109.313 179.986 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.436 HG13 ' O ' ' B' ' 31' ' ' GLU . 2.3 t -79.12 153.22 4.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 45.33 109.316 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.492 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 21.5 p -167.09 138.16 3.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 61.13 108.285 -179.97 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.894 ' SG ' HD12 ' B' ' 11' ' ' LEU . 23.7 p 47.73 62.3 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 75.13 108.259 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 41.11 35.16 1.0 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 54.31 110.973 179.945 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.771 ' HG3' HD11 ' B' ' 11' ' ' LEU . 0.0 OUTLIER -141.51 -163.19 1.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 0.769 . . . . 52.24 110.316 -179.989 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.456 ' OD2' HG21 ' B' ' 25' ' ' THR . 1.0 OUTLIER -132.58 101.27 5.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 60.4 109.301 -179.978 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.558 ' SD ' HG22 ' B' ' 16' ' ' VAL . 6.3 ttm -38.3 151.11 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 74.34 111.039 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.7 t -98.26 160.82 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 73.14 109.254 -179.946 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.594 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -109.59 143.34 39.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.109 . . . . 72.2 109.265 179.978 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.55 ' HG3' HG12 ' B' ' 6' ' ' VAL . 10.3 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 74.33 110.275 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.449 ' O ' ' HB2' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.352 -0.61 . . . . 51.31 109.352 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.449 ' HB2' ' O ' ' A' ' 1' ' ' ALA . 15.4 m-20 67.86 129.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 50.21 109.271 179.941 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.422 ' HG2' ' N ' ' A' ' 4' ' ' GLY . 33.9 tt0 -57.63 151.41 17.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 63.43 110.351 179.915 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.422 ' N ' ' HG2' ' A' ' 3' ' ' GLU . . . 83.46 9.73 83.03 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.533 1.146 . . . . 71.04 111.002 179.965 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.414 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 0.6 OUTLIER -101.52 149.94 23.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 0.745 . . . . 74.12 109.268 -179.967 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.9 t -116.14 137.59 49.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 72.23 109.335 179.95 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.59 ' CZ ' ' HB2' ' A' ' 35' ' ' LYS . 10.8 m-85 -125.05 135.59 52.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 71.23 110.977 -179.964 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.725 ' HG3' HG22 ' A' ' 15' ' ' VAL . 3.8 ttpt -110.06 164.21 12.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 71.52 109.313 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.4 t -83.23 -25.49 31.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.596 1.185 . . . . 75.31 108.322 -179.965 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 65.1 12.12 7.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 75.15 110.307 179.971 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.402 ' HG ' ' OE1' ' A' ' 31' ' ' GLU . 18.1 mt -133.29 -86.26 0.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.579 1.175 . . . . 74.42 109.256 179.95 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 26.6 p -56.01 -40.34 73.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.11 . . . . 55.21 108.323 -179.956 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.19 35.52 2.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.583 1.177 . . . . 35.44 110.965 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.433 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 2.7 tt0 -96.05 131.98 41.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 0.731 . . . . 54.33 110.312 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.725 HG22 ' HG3' ' A' ' 8' ' ' LYS . 46.7 t -120.81 132.85 69.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.14 . . . . 64.04 109.316 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.658 HG12 ' HA ' ' B' ' 18' ' ' VAL . 14.6 m -140.03 164.32 23.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 71.43 109.323 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.622 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 2.0 ttpt -115.67 151.86 34.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 74.31 109.265 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.747 ' HA ' HG12 ' B' ' 16' ' ' VAL . 54.9 t -100.2 85.86 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 75.53 109.327 179.963 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.571 ' HB2' ' HZ1' ' A' ' 17' ' ' LYS . 40.7 tp -68.12 -43.38 78.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 73.34 109.23 179.996 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -135.48 120.89 19.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 73.32 110.358 -179.955 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -66.15 155.05 38.04 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.494 1.121 . . . . 74.44 110.297 -179.939 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.2 178.49 20.79 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 72.43 110.959 -179.893 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -96.64 45.72 1.83 Allowed Glycine 0 CA--C 1.53 0.999 0 N-CA-C 111.0 -0.84 . . . . 54.21 111.0 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.85 152.24 23.8 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.986 -0.845 . . . . 74.4 110.986 179.953 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 13.0 t -92.33 142.36 27.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 0.783 . . . . 74.55 110.412 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.71 ' HB3' ' HE2' ' A' ' 33' ' ' MET . 10.7 mt -78.91 121.39 24.81 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.558 1.161 . . . . 61.12 109.278 179.985 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.47 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 6.3 t -116.38 150.62 18.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 43.15 109.286 179.955 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 16.3 t -161.67 129.15 4.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 74.32 108.291 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 61.4 m 57.85 47.73 14.78 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 75.25 108.31 -179.964 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.97 28.74 18.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.519 1.137 . . . . 54.41 111.003 179.965 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.527 ' HG2' ' N ' ' A' ' 32' ' ' ASP . 34.3 tt0 -131.47 151.97 51.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 0.752 . . . . 63.31 110.286 -179.995 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.527 ' N ' ' HG2' ' A' ' 31' ' ' GLU . 47.1 m-20 -82.72 100.75 10.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 71.45 109.283 -179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.71 ' HE2' ' HB3' ' A' ' 26' ' ' LEU . 1.6 mtm -37.36 135.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 61.43 111.033 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.448 HG12 ' N ' ' A' ' 35' ' ' LYS . 20.4 t -93.77 166.01 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 73.33 109.291 -179.978 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.59 ' HB2' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -112.23 140.64 46.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.093 . . . . 63.12 109.328 -179.969 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.414 ' NE2' ' CB ' ' A' ' 8' ' ' LYS . 20.2 mm-40 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 74.11 110.311 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.422 ' N ' ' HG3' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.285 -0.635 . . . . 74.32 109.285 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.8 m-20 -149.7 139.46 21.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 74.52 109.284 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 41.0 tt0 -73.1 118.63 16.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.58 1.175 . . . . 75.2 110.329 179.998 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.425 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 101.21 6.29 51.52 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.476 1.11 . . . . 63.25 110.976 179.975 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -92.87 147.7 22.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 0.792 . . . . 73.43 109.308 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.0 t -117.75 136.7 54.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 71.03 109.277 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.0 m-85 -121.51 138.37 54.33 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 64.22 111.016 179.976 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.474 ' HB3' ' NE2' ' B' ' 36' ' ' GLN . 21.1 tttt -131.39 151.09 51.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 72.44 109.339 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 6.4 t -92.84 173.88 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.479 1.112 . . . . 54.42 108.267 -179.925 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 73.9 mm-40 -121.43 5.37 10.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.589 1.181 . . . . 74.22 110.317 179.939 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 3.1 tp -129.88 -66.3 0.79 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.44 109.303 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -70.58 -11.61 61.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 71.54 108.315 179.934 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 51.68 47.69 51.86 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.495 1.122 . . . . 71.21 110.994 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.472 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.7 tt0 -102.93 134.2 46.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 0.772 . . . . 72.35 110.272 -179.982 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.431 HG22 ' CG ' ' B' ' 8' ' ' LYS . 37.8 t -118.83 130.93 72.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 74.54 109.265 179.951 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.791 HG21 ' HE1' ' B' ' 33' ' ' MET . 16.8 m -139.29 163.46 26.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.121 . . . . 75.35 109.289 179.979 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.508 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.2 OUTLIER -112.49 161.3 16.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 63.44 109.31 -179.986 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.658 ' HA ' HG12 ' A' ' 16' ' ' VAL . 99.2 t -107.98 86.2 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 75.35 109.269 -179.977 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 4.2 tt -67.8 -41.0 83.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.24 109.317 -180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.418 ' HA ' ' OE1' ' B' ' 20' ' ' GLU . 7.3 tp10 -137.29 117.08 13.11 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.437 1.086 . . . . 75.13 110.273 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.422 ' HG3' ' N ' ' B' ' 1' ' ' ALA . 36.5 tt0 -44.18 155.59 0.08 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 42.51 110.262 179.974 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.49 176.14 19.29 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.485 1.115 . . . . 61.34 111.041 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -100.78 -47.53 1.62 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 111.008 -0.837 . . . . 63.21 111.008 -179.938 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.32 -147.86 1.0 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.045 -0.822 . . . . 43.24 111.045 179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 2.6 m -124.3 156.34 37.12 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 0.779 . . . . 61.43 110.408 179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 68.2 mt -88.68 89.32 7.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 70.54 109.303 -179.943 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.563 HG13 ' O ' ' B' ' 31' ' ' GLU . 6.7 t -79.73 148.34 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 63.3 109.331 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.463 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 15.8 p -160.55 134.47 7.06 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.427 1.079 . . . . 55.43 108.337 -179.969 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.471 ' SG ' ' O ' ' B' ' 29' ' ' CYS . 17.6 p 48.07 68.85 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 71.15 108.276 -179.943 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.405 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.91 31.0 0.04 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.458 1.099 . . . . 72.14 110.92 179.989 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.563 ' O ' HG13 ' B' ' 27' ' ' VAL . 0.0 OUTLIER -138.37 -166.6 2.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 0.771 . . . . 65.35 110.305 179.963 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 12.1 m-20 -128.88 104.74 7.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 73.45 109.357 179.954 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.791 ' HE1' HG21 ' B' ' 16' ' ' VAL . 0.0 OUTLIER -41.07 156.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 71.34 110.997 -179.944 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.1 t -104.93 163.69 4.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 53.04 109.323 -179.942 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.605 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.04 142.58 44.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 74.5 109.281 -179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.474 ' NE2' ' HB3' ' B' ' 8' ' ' LYS . 11.0 mm-40 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 71.32 110.337 179.988 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.587 ' HB1' ' CZ ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.302 -0.629 . . . . 65.51 109.302 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.414 ' CB ' ' CG ' ' A' ' 5' ' ' ASP . 88.2 m-20 52.47 100.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.47 1.106 . . . . 74.31 109.294 -179.974 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.409 ' HA ' ' O ' ' A' ' 18' ' ' VAL . 32.1 tt0 -58.9 128.8 39.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 72.34 110.256 -179.973 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 94.87 -0.37 64.63 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.486 1.116 . . . . 75.04 110.99 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.414 ' CG ' ' CB ' ' A' ' 2' ' ' ASN . 1.0 OUTLIER -98.98 145.18 27.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 0.786 . . . . 64.41 109.332 179.978 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.479 HG13 ' O ' ' A' ' 16' ' ' VAL . 40.4 t -103.89 145.56 12.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.467 1.105 . . . . 74.02 109.333 179.968 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.587 ' CZ ' ' HB1' ' A' ' 1' ' ' ALA . 6.0 m-85 -128.8 135.08 48.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 75.14 111.06 179.996 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.631 ' HD2' HG22 ' A' ' 15' ' ' VAL . 8.0 tttt -109.46 156.99 19.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 65.54 109.279 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.406 ' SG ' ' HB2' ' A' ' 11' ' ' LEU . 45.3 t -79.68 -25.44 41.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 73.24 108.261 -179.979 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.569 ' HG3' HG21 ' A' ' 34' ' ' VAL . 6.1 mm-40 63.23 10.13 4.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 73.53 110.286 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.418 HD11 ' HG3' ' A' ' 31' ' ' GLU . 18.8 mt -129.86 -86.24 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 54.44 109.357 179.921 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 31.6 p -59.8 -30.99 69.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 74.11 108.328 179.914 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.4 36.98 4.44 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.142 . . . . 71.24 110.987 -179.963 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.409 ' NE2' HD21 ' B' ' 26' ' ' LEU . 2.1 tt0 -92.57 135.07 34.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 0.77 . . . . 74.13 110.271 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.631 HG22 ' HD2' ' A' ' 8' ' ' LYS . 31.9 t -119.88 131.41 72.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 70.02 109.309 179.957 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.673 HG12 ' HA ' ' B' ' 18' ' ' VAL . 17.0 m -139.57 163.32 25.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.552 1.158 . . . . 72.15 109.33 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.567 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 7.6 tttp -117.28 153.32 33.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 72.32 109.314 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.79 ' HA ' HG12 ' B' ' 16' ' ' VAL . 76.2 t -99.23 86.97 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 74.45 109.278 179.994 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.39 -42.85 82.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 61.01 109.25 -179.981 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -141.14 112.86 7.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 71.41 110.293 -179.973 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -69.82 148.5 49.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 75.51 110.314 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.05 -171.65 12.26 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.493 1.121 . . . . 72.12 111.022 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.44 40.8 2.91 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 110.968 -0.853 . . . . 42.54 110.968 -179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.28 173.3 26.61 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.946 -0.861 . . . . 63.21 110.946 -179.989 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -117.91 150.41 39.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 73.31 110.389 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.514 ' CD2' ' OE1' ' B' ' 14' ' ' GLN . 0.5 OUTLIER -83.14 125.31 31.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.463 1.102 . . . . 55.55 109.328 -179.973 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.486 ' HB ' ' CG1' ' B' ' 27' ' ' VAL . 7.5 t -119.96 146.91 24.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 75.31 109.299 -179.967 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 15.9 t -157.18 130.73 8.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.572 1.17 . . . . 73.34 108.311 179.925 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.1 m 57.27 46.14 19.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 73.43 108.34 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 52.72 30.89 36.74 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 72.13 111.017 -179.947 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.418 ' HG3' HD11 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -131.42 154.64 48.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 0.799 . . . . 73.1 110.314 179.976 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.38 99.23 11.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 71.45 109.274 -179.919 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.465 ' CE ' ' HB3' ' A' ' 26' ' ' LEU . 2.8 mtm -39.6 126.3 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.55 111.059 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.569 HG21 ' HG3' ' A' ' 10' ' ' GLU . 4.3 t -81.34 162.95 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 55.34 109.236 -179.925 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.582 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.33 144.02 38.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 62.42 109.3 179.991 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.416 ' NE2' ' HB2' ' A' ' 8' ' ' LYS . 19.1 mm-40 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 71.44 110.301 179.964 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.419 ' N ' ' OE1' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.334 -0.617 . . . . 73.02 109.334 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.42 ' O ' ' C ' ' B' ' 3' ' ' GLU . 83.1 m-20 41.36 90.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 74.43 109.285 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.42 ' C ' ' O ' ' B' ' 2' ' ' ASN . 33.7 tt0 -37.24 130.24 0.9 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 63.3 110.354 -179.988 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.49 18.01 31.96 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.477 1.111 . . . . 72.54 110.985 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 24.0 m-20 -95.93 147.96 23.14 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 0.741 . . . . 71.52 109.34 179.983 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.537 HG12 ' HG3' ' B' ' 36' ' ' GLN . 3.0 t -116.17 137.7 49.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 73.1 109.331 179.965 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.601 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 6.1 m-85 -126.39 136.75 53.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 63.03 111.004 -179.995 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.775 ' HB2' HG22 ' B' ' 15' ' ' VAL . 18.0 tttt -131.45 152.31 50.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 75.32 109.273 -179.975 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 11.3 t -94.09 169.94 9.89 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.533 1.145 . . . . 74.5 108.25 -179.954 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 mm-40 -115.5 4.48 14.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 72.21 110.317 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.493 HD23 ' SG ' ' B' ' 29' ' ' CYS . 4.8 tp -127.34 -71.01 0.69 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 73.55 109.266 -179.97 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.425 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 23.2 p -65.01 -14.7 61.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 33.43 108.305 -179.977 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 55.78 40.66 81.02 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.51 1.131 . . . . 44.4 111.006 179.968 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.514 ' OE1' ' CD2' ' A' ' 26' ' ' LEU . 3.7 tt0 -96.41 131.2 43.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 0.78 . . . . 71.31 110.271 -179.94 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.775 HG22 ' HB2' ' B' ' 8' ' ' LYS . 46.5 t -119.97 128.91 75.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 74.43 109.304 179.946 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.79 HG12 ' HA ' ' A' ' 18' ' ' VAL . 16.9 m -138.77 164.49 25.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.501 1.126 . . . . 71.22 109.307 -179.98 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.534 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 1.5 ttmp? -112.72 159.15 19.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.34 109.305 179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.673 ' HA ' HG12 ' A' ' 16' ' ' VAL . 54.8 t -106.99 84.57 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.474 1.108 . . . . 71.03 109.306 -179.983 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.55 -40.29 92.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 62.14 109.311 -179.985 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -141.05 121.89 14.43 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.113 . . . . 74.43 110.328 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.419 ' OE1' ' N ' ' B' ' 1' ' ' ALA . 41.4 tt0 -66.16 156.77 33.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 64.22 110.332 179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.26 -156.09 7.75 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.577 1.173 . . . . 71.43 111.008 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -128.17 44.06 1.27 Allowed Glycine 0 CA--C 1.529 0.938 0 N-CA-C 111.017 -0.833 . . . . 15.31 111.017 179.954 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -148.01 -158.7 8.06 Favored Glycine 0 CA--C 1.53 1.004 0 N-CA-C 110.993 -0.843 . . . . 71.2 110.993 -179.971 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 3.8 m -120.4 152.63 37.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 72.14 110.409 179.995 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.409 HD21 ' NE2' ' A' ' 14' ' ' GLN . 57.7 mt -93.53 85.55 4.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 64.14 109.397 179.868 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.602 HG22 ' OD1' ' B' ' 32' ' ' ASP . 2.3 t -79.95 155.24 4.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 63.51 109.306 -179.955 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.434 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 18.3 p -165.13 136.03 3.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 74.24 108.312 179.989 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.493 ' SG ' HD23 ' B' ' 11' ' ' LEU . 22.1 p 46.05 68.42 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.423 1.077 . . . . 44.24 108.277 -179.999 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.415 ' C ' ' O ' ' B' ' 29' ' ' CYS . . . 36.04 34.3 0.07 OUTLIER Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.488 1.118 . . . . 70.31 111.023 -179.994 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' B' ' 29' ' ' CYS . 0.0 OUTLIER -140.26 -162.6 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 0.775 . . . . 64.42 110.242 -179.994 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.602 ' OD1' HG22 ' B' ' 27' ' ' VAL . 63.6 m-20 -130.28 105.72 8.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 51.45 109.249 -179.991 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.621 ' CE ' ' CG2' ' B' ' 16' ' ' VAL . 0.1 OUTLIER -43.32 160.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.456 1.098 . . . . 63.12 110.992 179.943 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 3.3 t -108.47 164.62 5.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 72.5 109.321 -179.967 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.601 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -112.01 145.98 38.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 40.34 109.294 179.997 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.537 ' HG3' HG12 ' B' ' 6' ' ' VAL . 8.3 mm-40 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 71.34 110.338 179.971 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.456 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.341 -0.614 . . . . 73.23 109.341 . . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.442 ' ND2' ' C ' ' A' ' 1' ' ' ALA . 3.6 p30 40.65 92.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 72.14 109.301 -179.981 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.44 ' C ' ' O ' ' A' ' 2' ' ' ASN . 30.7 tt0 -35.63 145.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 65.31 110.275 -179.968 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 97.87 -1.8 59.8 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.13 . . . . 44.45 110.988 179.963 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.412 ' CG ' ' OD1' ' A' ' 2' ' ' ASN . 1.1 m-20 -94.66 156.09 16.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 0.777 . . . . 75.04 109.36 179.956 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.506 HG12 ' HG3' ' A' ' 36' ' ' GLN . 18.9 t -118.23 142.53 32.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.178 . . . . 70.42 109.293 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.583 ' CE1' ' HB2' ' A' ' 35' ' ' LYS . 5.5 m-85 -131.17 134.96 47.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 74.24 111.011 179.967 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.751 ' HG3' HG22 ' A' ' 15' ' ' VAL . 11.1 ttpt -110.06 165.69 11.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.432 1.082 . . . . 70.24 109.292 -179.994 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.4 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 44.0 t -85.16 -27.0 26.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.2 108.311 179.973 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.529 ' HG3' HG21 ' A' ' 34' ' ' VAL . 8.7 mm-40 65.28 9.07 5.36 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.514 1.134 . . . . 74.14 110.252 -179.991 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.497 HD11 ' OE1' ' A' ' 31' ' ' GLU . 45.2 mt -129.43 -85.95 0.54 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 50.03 109.269 179.936 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 30.5 p -58.57 -31.1 67.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.075 . . . . 64.31 108.322 -179.981 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.58 36.25 4.64 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.465 1.103 . . . . 62.3 111.014 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.625 ' OE1' HG13 ' A' ' 16' ' ' VAL . 0.6 OUTLIER -96.44 133.98 40.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 0.788 . . . . 64.12 110.294 -179.978 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.751 HG22 ' HG3' ' A' ' 8' ' ' LYS . 55.8 t -119.88 136.71 56.11 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.559 0 O-C-N 124.516 1.135 . . . . 71.45 109.355 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.716 HG21 ' HE1' ' A' ' 33' ' ' MET . 14.3 m -140.95 163.31 21.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 73.42 109.375 -179.993 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.484 ' O ' ' HA ' ' B' ' 16' ' ' VAL . 4.6 ttmm -113.85 165.61 12.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 61.0 109.253 -179.989 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.502 ' HA ' HG12 ' B' ' 16' ' ' VAL . 79.2 t -109.79 86.76 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 75.45 109.307 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.402 ' O ' ' OE2' ' A' ' 3' ' ' GLU . 0.0 OUTLIER -66.73 -42.13 86.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 74.02 109.285 -179.969 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -141.55 118.84 11.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 60.51 110.316 -179.962 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -44.21 159.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 75.41 110.309 179.997 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.452 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . -139.91 172.88 23.19 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.5 1.125 . . . . 32.31 111.005 179.958 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -89.84 -47.17 4.01 Favored Glycine 0 CA--C 1.531 1.054 0 N-CA-C 110.962 -0.855 . . . . 51.43 110.962 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.69 176.4 53.75 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 110.936 -0.866 . . . . 70.13 110.936 -179.955 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 2.8 m -104.67 145.6 30.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 72.04 110.398 179.993 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.486 HD22 ' HE1' ' B' ' 33' ' ' MET . 7.5 mt -78.23 123.34 26.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 73.34 109.259 -179.966 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.638 HG13 ' O ' ' A' ' 31' ' ' GLU . 46.2 t -118.78 145.26 25.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 75.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 14.0 t -149.85 129.79 13.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.563 1.164 . . . . 55.33 108.276 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 67.9 m 59.8 43.26 15.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 60.43 108.343 -179.991 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 56.68 26.8 54.11 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.533 1.146 . . . . 72.11 110.953 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.638 ' O ' HG13 ' A' ' 27' ' ' VAL . 29.7 tt0 -127.75 161.82 28.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 0.795 . . . . 70.0 110.279 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.472 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 24.1 t0 -89.55 103.02 15.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 74.12 109.334 179.963 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.716 ' HE1' HG21 ' A' ' 16' ' ' VAL . 29.4 mtp -42.01 130.33 3.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 72.33 110.983 -179.977 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.529 HG21 ' HG3' ' A' ' 10' ' ' GLU . 6.3 t -86.78 164.39 2.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 64.4 109.298 -179.985 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.583 ' HB2' ' CE1' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -109.68 142.18 41.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 72.02 109.317 179.979 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.506 ' HG3' HG12 ' A' ' 6' ' ' VAL . 19.3 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 54.32 110.302 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.486 ' HB1' HG21 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.331 -0.618 . . . . 64.14 109.331 . . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.445 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 11.7 p30 -65.25 147.8 52.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.132 . . . . 62.41 109.358 179.958 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 64.1 tt0 -54.56 139.68 37.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 75.25 110.321 179.998 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.38 6.65 70.64 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.483 1.115 . . . . 74.4 110.998 179.996 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.445 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 7.2 m-20 -88.18 158.41 18.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 0.776 . . . . 71.3 109.344 179.982 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.491 HG12 ' HG3' ' B' ' 36' ' ' GLN . 2.6 t -124.73 138.26 54.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 70.44 109.262 179.992 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.581 ' CE1' ' HB2' ' B' ' 35' ' ' LYS . 4.6 m-85 -129.41 129.61 44.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 62.33 110.946 -179.996 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.515 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 79.5 tttt -125.92 162.09 26.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 75.24 109.313 179.931 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 8.2 t -101.38 168.36 9.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 74.42 108.26 -179.941 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -117.68 11.71 13.75 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.475 1.11 . . . . 73.43 110.276 179.972 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.714 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.3 tp -133.81 -68.32 0.57 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 62.21 109.366 179.964 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . 0.424 ' N ' ' HG ' ' B' ' 11' ' ' LEU . 19.1 p -68.14 -15.9 63.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 52.1 108.301 -179.987 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 57.64 45.46 93.24 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.452 1.095 . . . . 51.13 111.007 179.947 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.515 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.9 tt0 -99.9 142.58 31.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 0.796 . . . . 73.44 110.32 -179.97 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.408 ' N ' ' HG3' ' B' ' 14' ' ' GLN . 33.8 t -120.89 136.18 58.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 72.52 109.323 179.974 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.617 HG22 ' SD ' ' B' ' 33' ' ' MET . 17.4 m -144.34 161.43 14.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 52.31 109.317 179.96 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.467 ' O ' ' HA ' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -110.95 166.48 11.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 73.25 109.267 -179.988 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.489 ' HA ' HG12 ' A' ' 16' ' ' VAL . 75.8 t -113.74 87.37 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 65.44 109.271 -179.988 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.47 HD13 ' O ' ' B' ' 19' ' ' LEU . 0.3 OUTLIER -69.2 -38.89 78.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 64.31 109.29 179.943 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.408 ' OE1' ' N ' ' B' ' 21' ' ' GLU . 3.2 tp10 -143.33 113.93 7.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.459 1.099 . . . . 60.31 110.318 -179.992 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.408 ' N ' ' OE1' ' B' ' 20' ' ' GLU . 3.1 pt-20 -42.85 154.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 73.33 110.383 179.997 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.462 ' CA ' ' HB2' ' A' ' 14' ' ' GLN . . . -122.5 -160.11 10.81 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.458 1.099 . . . . 63.23 110.984 -179.956 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -123.58 -49.8 0.22 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.004 -0.838 . . . . 71.42 111.004 -179.993 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.77 -150.62 1.76 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.981 -0.848 . . . . 51.43 110.981 179.988 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -117.6 152.1 35.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 0.739 . . . . 73.1 110.373 -179.953 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 30.4 mt -87.92 90.08 8.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 73.33 109.269 179.991 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 4.3 t -83.47 157.3 3.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 64.35 109.291 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.435 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 11.6 p -174.74 130.25 0.33 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 73.31 108.285 179.98 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.714 ' SG ' HD23 ' B' ' 11' ' ' LEU . 14.8 p 47.97 63.33 2.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 72.14 108.293 179.988 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 38.53 36.37 0.42 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 74.05 111.044 -179.992 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 -146.81 139.93 25.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.564 0.802 . . . . 61.24 110.315 -179.994 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -82.51 97.54 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 64.41 109.277 -179.968 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.617 ' SD ' HG22 ' B' ' 16' ' ' VAL . 7.4 ttm -39.46 127.8 1.87 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 63.02 111.026 179.953 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.8 t -81.12 157.98 4.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.133 . . . . 73.43 109.332 179.951 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.581 ' HB2' ' CE1' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -105.89 146.78 29.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 70.43 109.219 -179.951 . . . . . . . . 3 3 . 1 . 029 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.491 ' HG3' HG12 ' B' ' 6' ' ' VAL . 15.1 mm-40 . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 74.44 110.32 179.956 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' B' B ' 37' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_