data_2lk6_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 2lk6 _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 . . . . . . . . . . . . . 57.8 mt-10 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.56 44.07 93.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.446 1.091 . . . . 0.0 110.977 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.3 168.14 19.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 0.774 . . . . 0.0 109.268 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -134.0 146.04 32.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.61 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 14.2 m-85 -129.76 120.55 25.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.19 133.31 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.32 138.96 36.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 108.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -94.67 29.59 2.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.92 -65.59 0.74 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.539 1.149 . . . . 0.0 109.263 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.7 p -88.68 -43.89 10.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 108.308 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.25 29.74 4.71 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.535 1.147 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -78.12 124.77 28.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 11.7 t -110.4 127.05 67.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.477 ' CG1' HG22 ' B' ' 18' ' ' VAL . 1.7 m -133.74 135.46 55.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.5 tmtt? -96.28 115.15 26.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 65.4 t -61.78 123.82 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.433 HD23 ' CG1' ' B' ' 15' ' ' VAL . 1.1 pp -100.22 -33.6 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 -138.23 93.96 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -43.31 163.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -164.48 162.3 35.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.02 60.63 4.83 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -158.96 178.25 35.21 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.425 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 3.7 m -126.47 160.37 30.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 0.722 . . . . 0.0 110.396 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mt -104.99 80.6 1.64 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 87.4 t -74.57 106.5 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.409 ' HA ' ' O ' ' B' ' 25' ' ' THR . 20.3 t -120.19 136.22 54.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 108.35 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 65.7 m 61.54 29.93 18.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 108.304 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.05 25.76 72.2 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -141.76 124.15 15.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -59.78 111.9 1.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.264 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.21 147.62 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.7 m -97.7 161.52 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.61 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -89.78 148.89 22.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 15.1 mm-40 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.979 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 m-20 -174.06 112.9 0.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 78.8 mt-10 -42.09 151.64 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.345 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.61 32.92 75.31 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.991 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -114.35 167.42 10.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 0.759 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.409 HG12 ' CG ' ' B' ' 36' ' ' GLN . 2.8 t -135.95 133.61 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.457 ' CG ' HD13 ' B' ' 26' ' ' LEU . 8.5 m-85 -122.66 122.72 39.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.82 135.72 53.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.1 t -80.75 141.62 34.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 108.27 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -98.47 28.96 3.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.265 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -130.59 -65.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.329 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.6 p -88.66 -47.63 8.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 108.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 112.6 29.09 3.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.471 1.107 . . . . 0.0 111.027 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 8.3 tt0 -77.89 122.2 25.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 0.743 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.433 ' CG1' HD23 ' A' ' 19' ' ' LEU . 3.1 t -113.3 127.78 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.4 m -133.54 136.04 55.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.62 112.63 24.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.477 HG22 ' CG1' ' A' ' 16' ' ' VAL . 92.6 t -68.8 125.94 27.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.5 ' C ' ' CD2' ' B' ' 19' ' ' LEU . 0.0 OUTLIER -113.19 -9.25 13.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.443 ' N ' HD21 ' B' ' 19' ' ' LEU . 3.0 tt0 -149.07 101.51 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 25.1 pt-20 -62.77 156.61 23.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.52 -103.71 0.79 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -177.37 45.95 0.1 OUTLIER Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.82 -167.39 17.21 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.409 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 4.5 m -125.81 167.13 15.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.457 HD13 ' CG ' ' B' ' 7' ' ' TYR . 2.0 mt -108.86 78.73 1.16 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 85.7 t -72.56 106.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.425 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -118.97 136.47 54.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 108.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 67.7 m 60.38 33.25 20.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 108.354 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.38 22.5 65.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 111.035 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -137.96 125.53 22.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 0.733 . . . . 0.0 110.293 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -58.27 116.88 3.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -50.29 148.53 3.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.422 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.5 m -95.28 161.64 2.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.47 149.86 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.409 ' CG ' HG12 ' B' ' 6' ' ' VAL . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.8 mt-10 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.355 -0.239 . . . . 74.33 110.355 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.55 39.38 95.52 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.48 1.113 . . . . 73.25 111.006 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -120.24 168.91 10.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 0.761 . . . . 74.22 109.336 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.412 HG11 ' CG ' ' A' ' 36' ' ' GLN . 2.7 t -130.65 145.44 35.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 71.41 109.314 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.479 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 10.7 m-85 -131.65 122.86 26.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 111.022 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.449 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -117.1 133.03 56.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 72.31 109.302 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.406 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 44.0 t -78.16 139.36 38.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 74.32 108.348 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.418 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.2 mm-40 -96.01 30.21 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 72.42 110.294 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.401 ' HB3' ' SG ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.93 -66.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 75.32 109.282 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.4 p -88.12 -49.99 6.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 75.44 108.313 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.69 32.91 1.81 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.501 1.126 . . . . 70.12 111.011 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.7 tt0 -79.77 120.4 23.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 74.03 110.366 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.497 HG11 ' CD1' ' B' ' 19' ' ' LEU . 54.3 t -109.48 124.04 65.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 73.32 109.26 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.6 m -135.73 140.12 44.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 74.35 109.287 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.459 ' N ' HD13 ' B' ' 19' ' ' LEU . 0.5 OUTLIER -100.0 120.58 40.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 73.53 109.315 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 72.1 t -67.82 123.42 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 74.34 109.304 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.417 HD21 ' CG1' ' B' ' 15' ' ' VAL . 0.7 OUTLIER -93.47 -39.32 10.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 71.2 109.261 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.522 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 7.1 pt-20 -142.82 108.91 5.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 71.45 110.294 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 22' ' ' GLY . 21.8 tt0 -57.2 160.83 3.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 75.12 110.335 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.527 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -136.49 -114.3 1.33 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.54 1.15 . . . . 50.14 110.958 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -160.74 49.69 0.37 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.017 -0.833 . . . . 51.41 111.017 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -161.31 -173.71 30.28 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.995 -0.842 . . . . 72.14 110.995 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.457 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 6.0 m -125.15 155.08 40.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.768 . . . . 63.52 110.43 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.472 ' CD2' ' HE1' ' B' ' 33' ' ' MET . 3.2 mt -95.76 77.46 3.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.573 1.171 . . . . 74.04 109.363 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.6 t -73.55 105.77 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 74.13 109.335 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.444 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.1 t -117.46 138.11 52.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 74.14 108.312 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.401 ' SG ' ' HB3' ' A' ' 11' ' ' LEU . 69.1 m 61.08 27.89 17.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 63.25 108.302 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 68.23 28.36 73.35 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.511 1.132 . . . . 72.02 110.929 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 12.7 tt0 -143.44 126.11 16.0 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.501 0.766 . . . . 62.13 110.319 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.31 110.37 1.23 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 65.31 109.322 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.454 ' HE2' ' CD2' ' B' ' 26' ' ' LEU . 0.0 OUTLIER -43.92 146.43 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 75.42 110.939 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.447 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.2 m -93.35 160.25 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.33 109.294 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.479 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -93.49 155.24 17.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 74.42 109.278 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.449 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 23.2 mm-40 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 74.24 110.264 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.28 -0.637 . . . . 75.53 109.28 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -108.21 142.87 37.81 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 70.42 109.387 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 91.3 mt-10 -47.55 157.5 0.23 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 74.15 110.365 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.18 37.31 92.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.559 1.162 . . . . 74.42 110.967 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -118.39 166.96 12.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 0.778 . . . . 61.42 109.376 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 8.3 t -135.08 140.89 44.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 71.25 109.31 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.435 ' CG ' HD13 ' B' ' 26' ' ' LEU . 10.3 m-85 -126.98 123.29 36.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.604 1.19 . . . . 74.5 110.987 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.502 ' CD ' HG22 ' B' ' 15' ' ' VAL . 0.5 OUTLIER -117.57 133.88 55.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 74.52 109.343 179.936 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 45.4 t -77.46 151.07 34.85 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.45 1.094 . . . . 74.4 108.283 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -105.86 29.26 6.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 74.52 110.333 179.925 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -133.82 -69.81 0.53 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 74.32 109.29 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -81.01 -51.53 8.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 61.53 108.296 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.56 27.0 3.46 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.498 1.124 . . . . 63.25 111.011 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tt0 -77.56 129.74 36.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 70.42 110.33 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.502 HG22 ' CD ' ' B' ' 8' ' ' LYS . 8.1 t -119.05 131.94 70.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 75.13 109.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -134.72 143.83 36.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 71.21 109.309 -179.924 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.24 121.31 38.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 75.11 109.353 179.909 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 97.5 t -67.45 117.25 8.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.15 . . . . 75.12 109.358 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.497 ' CD1' HG11 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -86.86 -63.79 1.25 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 72.22 109.315 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -127.51 121.87 31.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 70.15 110.305 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -56.57 163.82 1.66 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 75.41 110.34 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.75 -62.78 0.03 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 71.13 110.949 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 134.79 55.5 0.07 OUTLIER Glycine 0 CA--C 1.529 0.937 0 N-CA-C 111.033 -0.827 . . . . 72.35 111.033 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . 0.407 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.87 -168.35 23.65 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 110.955 -0.858 . . . . 74.44 110.955 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.444 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 15.6 m -126.93 158.02 37.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 65.32 110.372 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.454 ' CD2' ' HE2' ' A' ' 33' ' ' MET . 6.1 mt -102.71 76.36 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.097 . . . . 72.2 109.28 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 95.6 t -69.0 105.61 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.133 . . . . 73.32 109.305 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.457 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.7 t -120.25 133.75 55.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 62.01 108.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 63.9 m 63.39 30.94 15.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 65.25 108.295 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.61 22.8 70.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.549 1.156 . . . . 74.41 111.043 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -139.62 123.48 17.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 74.31 110.355 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -56.95 114.93 2.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 73.15 109.296 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.472 ' HE1' ' CD2' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -47.92 150.6 1.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.174 . . . . 71.35 111.042 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.403 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.5 m -97.7 161.51 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 72.25 109.351 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.457 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.5 OUTLIER -97.76 147.73 24.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 74.13 109.28 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.457 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 24.4 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 74.43 110.241 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.306 -0.257 . . . . 73.24 110.306 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.95 25.79 51.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.446 1.091 . . . . 74.11 110.966 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -112.88 131.32 55.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 0.805 . . . . 75.1 109.293 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.456 ' CG1' ' HB2' ' A' ' 36' ' ' GLN . 2.6 t -89.92 154.49 3.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 73.3 109.317 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.559 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 16.4 m-85 -142.2 127.85 19.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 64.22 110.979 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.45 ' NZ ' ' NE2' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -122.54 133.83 54.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 72.3 109.254 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.8 t -76.41 137.16 39.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 75.13 108.287 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -94.2 26.89 3.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 75.3 110.298 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -126.96 -65.19 0.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 75.25 109.263 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 p -90.2 -47.18 7.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.415 1.072 . . . . 71.43 108.283 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.36 24.72 4.02 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 74.22 111.022 -179.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.502 ' OE1' ' CD2' ' B' ' 26' ' ' LEU . 5.9 tt0 -69.06 112.48 5.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.454 0.738 . . . . 75.43 110.284 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.464 ' CG1' HD23 ' B' ' 19' ' ' LEU . 3.5 t -102.97 125.73 57.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.483 1.115 . . . . 73.21 109.329 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.4 m -135.41 167.9 24.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 73.53 109.312 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.45 ' CE ' HG23 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -129.82 118.51 21.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 75.33 109.304 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 18.5 t -68.08 124.06 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.161 . . . . 71.34 109.26 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.467 ' CD1' ' HG3' ' A' ' 20' ' ' GLU . 1.0 OUTLIER -107.41 -37.44 6.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 73.51 109.273 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.467 ' HG3' ' CD1' ' A' ' 19' ' ' LEU . 23.3 mt-10 -134.03 91.35 2.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 74.0 110.333 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -48.32 163.15 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 74.3 110.218 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.44 -104.68 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.542 1.151 . . . . 60.22 110.994 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -171.56 48.36 0.18 Allowed Glycine 0 CA--C 1.53 1.029 0 N-CA-C 111.044 -0.822 . . . . 64.2 111.044 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -170.89 30.17 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.97 -0.852 . . . . 72.25 110.97 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 22.1 m -123.99 144.4 49.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 0.795 . . . . 74.51 110.47 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.474 ' CD2' ' HE3' ' B' ' 33' ' ' MET . 4.1 mt -81.74 79.28 8.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 63.4 109.315 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 52.8 t -72.96 105.99 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 74.52 109.245 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' O ' ' B' ' 25' ' ' THR . 8.8 t -117.07 132.66 56.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 54.14 108.278 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.9 m 64.26 30.31 13.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 1.094 . . . . 62.54 108.271 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.81 19.03 71.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.521 1.138 . . . . 73.31 111.037 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -133.3 126.92 32.5 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 0.752 . . . . 71.41 110.319 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -61.46 107.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.417 1.073 . . . . 72.53 109.302 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 144.99 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 75.11 111.067 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.8 m -88.07 161.08 2.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 72.45 109.306 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.559 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.52 148.65 22.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 75.04 109.31 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.456 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 15.2 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.13 110.291 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.453 ' CB ' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.24 -0.652 . . . . 74.53 109.24 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . 0.432 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.8 p-10 -126.77 147.0 50.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 72.03 109.332 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -48.92 137.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 73.55 110.35 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.73 22.03 41.09 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.457 1.098 . . . . 60.42 111.018 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.432 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 1.4 m-20 -100.29 166.41 10.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.644 0.849 . . . . 73.32 109.271 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.3 t -130.5 126.72 61.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.35 109.285 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.453 ' OH ' ' CB ' ' B' ' 1' ' ' ALA . 14.6 m-85 -115.31 118.37 33.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 74.43 111.043 179.918 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.453 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.57 137.7 51.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 74.22 109.284 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 31.1 t -81.87 139.92 34.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.577 1.173 . . . . 74.24 108.331 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.97 11.84 32.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 74.34 110.283 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.518 ' CD2' ' SG ' ' B' ' 29' ' ' CYS . 2.9 tp -108.4 -70.64 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 70.25 109.236 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.0 p -87.84 -42.75 12.33 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.573 1.17 . . . . 71.41 108.298 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.07 19.91 6.58 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.489 1.118 . . . . 65.33 111.029 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -65.85 113.95 4.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 0.753 . . . . 71.53 110.23 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.453 HG22 ' CG ' ' B' ' 8' ' ' LYS . 5.4 t -105.11 133.58 48.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 73.34 109.305 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -140.78 142.21 30.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 65.12 109.321 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.77 119.51 36.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 72.45 109.229 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.435 HG23 ' CD2' ' B' ' 7' ' ' TYR . 5.6 t -78.58 120.8 30.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 64.5 109.301 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.464 HD23 ' CG1' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -100.09 -38.5 8.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 74.42 109.276 -179.919 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -127.46 101.36 6.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 64.42 110.266 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 21.9 pt-20 -49.72 165.85 0.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 72.04 110.29 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -163.09 153.65 24.27 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.419 1.074 . . . . 60.03 110.986 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -79.11 60.02 4.25 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 111.034 -0.827 . . . . 65.11 111.034 179.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.5 179.8 34.84 Favored Glycine 0 CA--C 1.531 1.062 0 N-CA-C 111.01 -0.836 . . . . 52.4 111.01 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.414 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 3.3 m -121.56 165.12 16.16 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.551 0.795 . . . . 71.42 110.46 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.502 ' CD2' ' OE1' ' A' ' 14' ' ' GLN . 18.5 mt -107.37 76.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 75.44 109.286 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 69.5 t -71.51 105.47 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 73.23 109.287 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.411 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 47.5 t -111.87 130.32 55.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 70.22 108.295 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.518 ' SG ' ' CD2' ' B' ' 11' ' ' LEU . 27.7 p 43.76 54.2 5.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 75.42 108.183 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.51 45.06 46.63 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.469 1.106 . . . . 73.11 110.985 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -156.72 111.26 2.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 73.32 110.292 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.61 123.44 18.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 74.23 109.281 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.474 ' HE3' ' CD2' ' A' ' 26' ' ' LEU . 6.2 ttm -58.89 150.2 24.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 62.54 110.956 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.2 m -104.32 162.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 75.43 109.297 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.59 147.57 23.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 75.11 109.359 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.426 ' OE1' ' NZ ' ' B' ' 8' ' ' LYS . 15.3 mm-40 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 75.41 110.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.0 mt-10 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.301 -0.259 . . . . 72.2 110.301 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 64.21 38.34 95.79 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.437 1.086 . . . . 35.42 110.992 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 1.0 OUTLIER -118.71 160.12 22.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 0.804 . . . . 72.33 109.253 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 15.6 t -129.46 134.92 62.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 71.33 109.286 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.479 ' CE2' ' NZ ' ' A' ' 35' ' ' LYS . 15.0 m-85 -123.31 122.77 39.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 71.21 110.998 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.465 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 7.3 tptp -114.04 134.04 55.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.413 1.071 . . . . 72.24 109.286 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.3 t -76.67 148.17 37.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.565 1.165 . . . . 73.31 108.276 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.431 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 2.2 mm-40 -103.36 29.41 5.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.438 1.087 . . . . 52.35 110.352 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -133.1 -68.12 0.6 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 73.25 109.242 -179.893 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.9 p -84.5 -50.0 8.12 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 71.01 108.296 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.465 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 113.18 33.24 2.01 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 65.21 110.951 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -78.82 122.36 25.97 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 0.75 . . . . 72.14 110.206 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 20.5 t -107.93 114.89 47.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 73.34 109.331 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 m -119.51 150.07 22.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 75.52 109.331 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.437 ' O ' ' HG3' ' A' ' 17' ' ' LYS . 0.0 OUTLIER -114.71 114.46 25.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 75.23 109.283 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 62.4 t -65.71 120.46 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 75.45 109.325 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.472 HD23 ' CA ' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -92.93 -38.53 11.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.558 1.161 . . . . 74.53 109.328 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.451 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 11.0 pt-20 -146.86 116.3 7.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.503 1.127 . . . . 75.24 110.325 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.445 ' CG ' ' N ' ' A' ' 22' ' ' GLY . 17.4 tt0 -58.05 156.06 10.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 71.43 110.342 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.445 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -128.37 -72.53 0.16 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.505 1.128 . . . . 72.52 110.894 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 150.89 52.98 0.01 OUTLIER Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.068 -0.813 . . . . 54.22 111.068 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.63 -168.77 27.26 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.989 -0.844 . . . . 65.44 110.989 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.4 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.2 m -123.56 164.21 19.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 75.32 110.378 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.466 ' CD2' ' HE2' ' B' ' 33' ' ' MET . 3.8 mt -109.92 77.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 74.13 109.305 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.3 t -73.09 106.05 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 72.34 109.259 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' B' ' 25' ' ' THR . 13.9 t -119.54 135.44 54.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 74.32 108.325 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 95.0 m 60.04 32.06 20.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 71.25 108.329 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.32 23.78 70.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.561 1.163 . . . . 54.23 110.968 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -139.49 124.67 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 73.41 110.241 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -61.76 114.69 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 71.44 109.31 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.467 ' HE2' ' CD2' ' B' ' 26' ' ' LEU . 7.9 ttm -45.5 141.86 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 72.32 110.984 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.1 m -92.57 160.18 2.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 75.41 109.251 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.479 ' NZ ' ' CE2' ' A' ' 7' ' ' TYR . 2.2 mttm -88.14 156.99 18.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 73.22 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 34.7 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 73.31 110.301 179.936 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.34 -0.615 . . . . 64.11 109.34 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 p30 -128.13 152.81 47.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 72.41 109.264 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 75.3 mt-10 -46.84 157.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.33 110.292 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.35 35.73 76.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.534 1.146 . . . . 71.13 111.03 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.76 165.55 12.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.538 0.787 . . . . 73.42 109.3 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.433 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 4.4 t -131.64 132.67 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 73.23 109.3 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.53 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 11.4 m-85 -123.83 118.1 26.37 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.541 1.151 . . . . 71.34 111.039 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.451 ' CD ' ' O ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -116.89 135.01 54.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 74.43 109.28 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.451 ' O ' ' CD ' ' B' ' 8' ' ' LYS . 52.4 t -75.84 145.51 40.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 74.14 108.383 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.41 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 2.5 mm-40 -97.24 32.7 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 74.05 110.285 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.465 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 10.2 tp -141.79 -80.73 0.23 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 74.35 109.281 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.0 p -66.93 -44.44 80.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 72.4 108.291 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 104.66 29.48 5.29 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 74.3 110.999 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.2 tt0 -79.6 115.1 19.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.417 0.716 . . . . 73.33 110.309 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.451 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 2.5 t -109.53 126.78 66.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 75.32 109.35 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.472 ' CA ' HD23 ' A' ' 19' ' ' LEU . 2.9 m -132.33 136.08 56.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 73.13 109.26 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 9.2 tmtt? -95.44 113.36 25.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 73.14 109.318 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 73.3 t -67.82 122.95 20.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.089 . . . . 73.23 109.291 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -99.87 -39.64 8.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 72.22 109.329 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -124.09 123.44 40.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 1.089 . . . . 74.45 110.238 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 53.1 tt0 -77.03 147.95 36.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 63.21 110.276 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -125.14 -83.76 0.55 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.495 1.122 . . . . 73.44 111.027 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.97 45.86 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.05 -0.82 . . . . 63.34 111.05 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.91 -167.09 14.29 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.054 -0.818 . . . . 52.42 111.054 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.406 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 0.8 OUTLIER -124.2 162.7 23.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 0.771 . . . . 70.24 110.385 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.467 ' CD2' ' HE2' ' A' ' 33' ' ' MET . 9.8 mt -106.4 73.12 0.95 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 75.03 109.29 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 62.3 t -66.12 105.03 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 74.24 109.306 -179.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 25' ' ' THR . 25.3 t -119.96 133.25 55.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 74.3 108.363 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.465 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 84.8 m 61.73 30.84 18.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 1.113 . . . . 75.15 108.359 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.59 23.57 73.79 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.558 1.161 . . . . 75.41 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -141.19 127.44 19.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 0.806 . . . . 72.22 110.319 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.454 ' OD1' ' C ' ' B' ' 32' ' ' ASP . 19.8 t0 -61.11 111.26 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 75.33 109.301 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.466 ' HE2' ' CD2' ' A' ' 26' ' ' LEU . 0.1 OUTLIER -41.84 153.3 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.605 1.191 . . . . 74.42 111.014 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.419 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.0 OUTLIER -99.0 157.97 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 73.4 109.331 179.925 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.53 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -91.85 154.62 18.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 74.54 109.362 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.433 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 19.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 75.42 110.287 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.9 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.335 -0.246 . . . . 74.3 110.335 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.55 38.81 93.66 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.492 1.12 . . . . 52.4 111.017 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.83 161.1 30.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 0.803 . . . . 73.11 109.338 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.417 HG13 ' CG ' ' A' ' 36' ' ' GLN . 2.2 t -131.9 146.64 33.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 74.21 109.346 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.491 ' CZ ' ' HE2' ' A' ' 35' ' ' LYS . 15.1 m-85 -130.78 123.29 28.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 75.44 110.999 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.471 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.04 130.39 56.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 75.51 109.293 -179.948 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.415 ' HA ' ' HG3' ' A' ' 33' ' ' MET . 48.0 t -76.01 137.74 40.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 73.31 108.274 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -94.41 30.11 2.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.584 1.177 . . . . 70.12 110.289 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.82 -65.02 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 73.51 109.326 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.06 -47.18 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 72.02 108.258 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.05 30.71 3.09 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.477 1.111 . . . . 73.13 110.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.1 tt0 -78.47 120.86 23.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 0.818 . . . . 73.44 110.306 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.471 HG22 ' CG ' ' A' ' 8' ' ' LYS . 86.9 t -107.66 120.76 59.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 73.1 109.239 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.3 m -129.45 134.42 63.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 71.21 109.298 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.469 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 14.1 tmtt? -97.22 121.07 38.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.539 1.149 . . . . 75.43 109.348 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.77 123.82 16.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 65.24 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.5 tp -88.66 -51.41 5.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 74.25 109.347 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.507 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 5.3 pt-20 -142.89 115.2 8.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 74.34 110.241 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.0 tm-20 -53.07 147.58 9.34 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.432 1.083 . . . . 72.23 110.27 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.65 -60.52 0.16 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.491 1.119 . . . . 73.21 111.024 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 138.62 59.86 0.05 OUTLIER Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.934 -0.866 . . . . 63.23 110.934 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -167.2 -170.48 32.11 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.027 -0.829 . . . . 64.5 111.027 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.484 ' CG2' ' OD1' ' A' ' 32' ' ' ASP . 16.3 m -124.01 168.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 0.772 . . . . 75.41 110.429 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.0 mt -116.54 77.32 1.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 75.04 109.271 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 57.5 t -76.23 106.42 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 71.42 109.274 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.452 ' HA ' ' O ' ' B' ' 25' ' ' THR . 29.4 t -119.29 137.78 53.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 73.11 108.285 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 64.6 m 64.3 24.32 13.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.133 . . . . 63.45 108.309 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.55 23.93 77.44 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.469 1.106 . . . . 75.01 110.998 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.78 128.4 23.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 0.734 . . . . 74.54 110.35 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.484 ' OD1' ' CG2' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.04 112.24 2.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 75.01 109.329 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.415 ' HG3' ' HA ' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -45.01 145.36 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 65.12 110.954 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.416 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.1 m -93.06 159.2 2.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 75.35 109.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.491 ' HE2' ' CZ ' ' A' ' 7' ' ' TYR . 12.6 mttt -91.4 150.69 21.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 74.41 109.252 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.417 ' CG ' HG13 ' A' ' 6' ' ' VAL . 13.6 mm-40 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 71.33 110.29 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.465 ' CB ' HG13 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.271 -0.641 . . . . 72.43 109.271 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . 0.409 ' O ' ' O ' ' B' ' 3' ' ' GLU . 5.0 m120 44.15 34.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 73.35 109.276 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' B' ' 19' ' ' LEU . 29.1 tt0 59.6 149.61 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 71.34 110.363 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.26 -26.47 7.85 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.446 1.091 . . . . 55.13 111.026 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -66.81 168.93 8.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 0.779 . . . . 74.21 109.335 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -137.94 143.29 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 75.04 109.314 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.52 ' CZ ' ' HD3' ' B' ' 35' ' ' LYS . 13.2 m-85 -124.62 130.22 52.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 70.44 111.042 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.421 ' HD2' ' N ' ' B' ' 9' ' ' CYS . 10.2 tptp -123.19 133.05 54.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 75.12 109.247 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.421 ' N ' ' HD2' ' B' ' 8' ' ' LYS . 54.1 t -72.89 161.24 30.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 75.13 108.331 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.466 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 4.2 mm-40 -112.15 28.94 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.11 . . . . 70.43 110.376 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 6.4 tp -141.62 -78.51 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 75.13 109.286 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.8 p -67.86 -40.48 83.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 71.24 108.312 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . 0.417 ' HA2' ' CE ' ' B' ' 8' ' ' LYS . . . 95.99 33.14 6.45 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.456 1.098 . . . . 70.34 110.967 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 tt0 -81.49 124.95 29.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 72.12 110.292 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.507 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 6.9 t -111.51 128.19 68.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 74.12 109.295 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.72 137.24 54.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 74.13 109.262 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.442 ' CE ' HD21 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -94.4 123.63 37.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 71.55 109.286 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.465 HG13 ' CB ' ' B' ' 1' ' ' ALA . 41.8 t -72.0 121.11 21.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 74.34 109.28 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.469 ' CD1' ' HB2' ' A' ' 17' ' ' LYS . 66.2 mt -92.62 -46.42 7.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 75.13 109.24 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -141.76 103.34 4.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.079 . . . . 73.23 110.371 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.43 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 53.8 tt0 -56.55 154.62 8.41 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.125 . . . . 73.44 110.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -122.6 -96.54 1.32 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.447 1.092 . . . . 62.21 111.038 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -175.78 52.86 0.12 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.051 -0.82 . . . . 62.11 111.051 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.99 -165.42 22.26 Favored Glycine 0 CA--C 1.529 0.958 0 N-CA-C 110.976 -0.85 . . . . 70.14 110.976 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.452 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 15.1 m -125.13 157.74 35.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 0.756 . . . . 74.11 110.426 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.464 HD12 ' CD2' ' B' ' 7' ' ' TYR . 4.4 mt -97.18 75.05 2.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 74.2 109.327 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 86.6 t -64.72 105.61 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 74.34 109.341 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 25' ' ' THR . 29.6 t -120.22 129.84 54.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 75.33 108.276 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 64.0 m 62.49 32.7 16.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 73.11 108.347 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.66 21.1 70.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.474 1.109 . . . . 74.44 111.003 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -139.5 122.95 17.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 75.01 110.341 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.24 112.71 1.64 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 73.53 109.403 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.409 ' HG2' ' N ' ' B' ' 8' ' ' LYS . 8.9 ttm -43.64 140.69 1.72 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 75.23 110.986 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.466 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -85.25 159.58 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 72.23 109.307 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.52 ' HD3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -95.35 149.18 21.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 74.4 109.3 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 24.5 mm-40 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.399 1.062 . . . . 63.01 110.251 -179.962 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.9 mt-10 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.365 -0.235 . . . . 74.21 110.365 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.94 27.42 31.57 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.436 1.085 . . . . 71.53 111.061 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.21 177.64 4.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 73.11 109.249 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.423 HG11 ' CG ' ' A' ' 36' ' ' GLN . 2.7 t -138.64 146.44 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 74.24 109.273 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.659 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 12.7 m-85 -127.95 121.01 28.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 75.53 111.036 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.449 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -116.11 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 73.02 109.257 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.0 t -78.79 128.73 33.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 63.34 108.345 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -88.84 38.92 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 74.22 110.294 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.46 ' CD1' ' HB3' ' A' ' 29' ' ' CYS . 5.2 mt -140.76 -62.22 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 73.45 109.338 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -92.2 -49.04 6.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.466 1.104 . . . . 73.03 108.264 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.31 31.72 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.433 1.083 . . . . 70.12 111.067 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -80.25 115.0 19.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 72.15 110.254 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.433 HG22 ' CG ' ' A' ' 8' ' ' LYS . 5.3 t -108.32 126.79 65.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 74.35 109.314 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.0 m -131.41 154.58 40.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.161 . . . . 75.01 109.255 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -107.92 122.93 47.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 72.34 109.356 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 84.1 t -72.54 118.75 18.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 65.11 109.325 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 mp -98.16 -50.83 4.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 74.22 109.279 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -127.77 102.44 6.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 74.25 110.309 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -51.28 158.44 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 71.13 110.264 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.44 -63.21 0.09 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.574 1.171 . . . . 63.32 110.999 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 140.93 -11.91 2.86 Favored Glycine 0 CA--C 1.531 1.064 0 N-CA-C 110.999 -0.84 . . . . 75.24 110.999 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.53 -167.22 40.58 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.999 -0.84 . . . . 74.22 110.999 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.423 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.2 m -129.04 146.22 51.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 0.798 . . . . 75.1 110.427 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.404 HD12 ' CG ' ' A' ' 7' ' ' TYR . 8.0 mt -87.51 93.09 9.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 74.32 109.261 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 54.1 t -83.45 107.34 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 64.15 109.368 179.879 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 25' ' ' THR . 24.8 t -124.19 137.56 54.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 65.11 108.334 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.46 ' HB3' ' CD1' ' A' ' 11' ' ' LEU . 55.8 m 65.4 14.16 9.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 74.3 108.273 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 84.75 5.45 86.45 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.127 . . . . 52.3 111.055 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -115.59 163.07 16.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 74.44 110.263 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.36 109.42 20.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.14 . . . . 63.45 109.313 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.425 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 6.4 ttm -44.43 149.58 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 75.14 111.028 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -102.54 158.52 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 62.31 109.291 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.659 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.49 152.26 21.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.23 109.267 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.449 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 24.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 72.24 110.275 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.291 -0.633 . . . . 71.21 109.291 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 37.9 m-20 69.41 129.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 74.31 109.298 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 mt-10 -57.84 156.45 8.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 74.4 110.294 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.73 40.01 65.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 75.14 111.004 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -124.95 166.27 16.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 0.778 . . . . 73.23 109.287 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 2.9 t -132.1 144.45 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.572 1.17 . . . . 73.5 109.326 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 11.4 m-85 -130.64 124.84 32.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 74.04 111.071 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.41 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -122.23 131.29 53.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.615 1.197 . . . . 71.32 109.299 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 41.8 t -72.55 138.19 46.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 65.54 108.299 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.86 35.82 0.85 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 74.12 110.286 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.473 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 8.8 tp -145.26 -78.73 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 74.33 109.254 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.1 p -71.3 -39.49 71.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 73.12 108.247 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.99 31.05 6.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.529 1.143 . . . . 73.25 110.998 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.41 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 7.9 tt0 -74.08 115.04 13.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 0.771 . . . . 71.21 110.351 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.402 HG22 ' CG ' ' B' ' 8' ' ' LYS . 79.7 t -102.31 131.54 50.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 72.41 109.271 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -145.73 136.01 18.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 73.13 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 4.4 tmtm? -95.64 121.42 37.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 63.14 109.315 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 40.6 t -65.84 119.99 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 72.13 109.271 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mt -85.98 -57.16 3.14 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 73.42 109.334 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.497 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -134.36 117.53 16.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 61.13 110.292 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -51.03 164.45 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 74.44 110.255 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.53 -87.83 0.25 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 72.22 110.991 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 168.27 47.74 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.013 -0.835 . . . . 54.1 111.013 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.02 -165.22 26.05 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.983 -0.847 . . . . 54.45 110.983 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 4.9 m -127.6 155.95 43.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 0.776 . . . . 75.01 110.401 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.425 ' CD2' ' HE1' ' A' ' 33' ' ' MET . 1.3 mt -96.24 80.88 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 74.2 109.345 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 94.1 t -74.95 105.75 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 73.12 109.351 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' A' ' 25' ' ' THR . 14.0 t -112.22 131.79 55.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 73.12 108.309 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.473 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 98.6 m 64.49 27.39 13.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 75.44 108.298 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 21.12 78.46 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.528 1.142 . . . . 71.44 111.02 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -134.28 124.62 26.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 0.782 . . . . 64.14 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.5 110.03 1.02 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 71.31 109.302 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -42.79 144.73 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 72.02 110.983 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.0 OUTLIER -91.61 158.05 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 75.13 109.332 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.605 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -89.8 151.6 21.71 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 75.44 109.279 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.461 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 17.6 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 73.1 110.248 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.321 -0.251 . . . . 71.42 110.321 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.87 34.66 65.73 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.509 1.131 . . . . 74.25 111.065 -179.881 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.427 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.6 OUTLIER -121.64 163.01 19.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 0.754 . . . . 73.34 109.27 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.475 ' CG1' ' HB2' ' A' ' 36' ' ' GLN . 2.5 t -129.85 138.53 53.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 74.14 109.347 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.502 ' CZ ' ' HD3' ' A' ' 35' ' ' LYS . 14.3 m-85 -127.0 123.2 36.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 75.54 110.939 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.434 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -118.65 135.48 54.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 72.54 109.394 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.22 142.33 34.75 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.465 1.103 . . . . 71.34 108.327 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.403 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 2.2 mm-40 -99.28 32.68 2.65 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 70.13 110.287 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -135.46 -67.05 0.55 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 75.44 109.302 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.8 p -86.01 -49.38 7.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 74.02 108.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.92 29.43 2.6 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.488 1.117 . . . . 63.24 111.05 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -75.18 117.11 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 0.782 . . . . 71.11 110.281 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.412 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 77.5 t -108.33 110.71 33.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 62.34 109.263 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.5 m -121.94 135.51 61.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 54.55 109.281 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -98.85 120.98 40.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 72.5 109.367 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 78.5 t -70.62 124.34 26.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 73.52 109.338 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.403 ' CD2' ' HB2' ' B' ' 17' ' ' LYS . 1.0 OUTLIER -107.03 -36.77 6.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 72.42 109.256 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -126.62 92.01 3.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 71.24 110.342 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -54.63 156.74 3.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 64.11 110.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.93 -94.13 0.41 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.498 1.124 . . . . 73.14 111.033 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 173.14 48.28 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.024 -0.831 . . . . 53.31 111.024 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . 0.423 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.96 -179.19 29.13 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.035 -0.826 . . . . 44.32 111.035 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.41 ' O ' ' SG ' ' B' ' 28' ' ' CYS . 4.1 t -112.5 166.17 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 0.789 . . . . 74.41 110.451 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.5 mt -111.41 73.03 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 73.23 109.29 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.6 t -68.94 106.62 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 74.42 109.241 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.418 ' SG ' ' O ' ' B' ' 25' ' ' THR . 12.7 t -121.1 137.36 54.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 74.15 108.323 179.9 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 69.4 m 61.32 24.69 14.76 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.356 1.035 . . . . 64.13 108.266 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.77 25.59 73.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 75.34 110.999 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.28 127.67 19.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 70.05 110.29 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.407 ' OD1' ' OG1' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.09 113.94 3.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 73.35 109.296 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.453 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 7.3 ttm -47.21 141.99 4.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 72.12 111.009 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.403 ' CG1' ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -90.98 157.61 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 74.15 109.316 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.502 ' HD3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.65 153.82 20.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 74.04 109.362 179.915 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.475 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 18.2 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 73.41 110.352 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.343 -0.614 . . . . 74.13 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 m120 69.24 129.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.412 1.07 . . . . 74.15 109.295 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -56.78 160.9 3.13 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 70.31 110.341 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.84 39.05 89.82 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.525 1.141 . . . . 62.34 111.002 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -124.73 170.11 11.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 75.2 109.322 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.414 HG12 ' CG ' ' B' ' 36' ' ' GLN . 4.7 t -135.08 145.89 31.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.163 . . . . 73.44 109.33 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.672 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 10.0 m-85 -129.57 123.44 31.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 73.52 111.044 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.417 ' C ' ' HG3' ' B' ' 33' ' ' MET . 0.5 OUTLIER -116.46 130.85 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 73.51 109.289 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.409 ' HA ' ' HG3' ' B' ' 33' ' ' MET . 54.0 t -73.95 153.19 39.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 62.42 108.3 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -106.56 32.99 4.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 74.24 110.308 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -139.85 -70.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.466 1.104 . . . . 75.33 109.241 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.2 p -81.07 -46.56 14.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.148 . . . . 74.22 108.357 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.62 33.01 3.44 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.528 1.143 . . . . 73.52 111.013 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.9 tt0 -79.01 129.07 34.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 63.05 110.329 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 81.7 t -114.16 122.78 68.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 75.23 109.32 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.5 m -129.56 136.71 58.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 74.03 109.322 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.403 ' HB2' ' CD2' ' A' ' 19' ' ' LEU . 2.5 tmtt? -93.9 121.49 35.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 73.43 109.291 -179.881 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.2 t -70.41 109.65 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 73.33 109.298 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -80.32 -55.58 4.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.429 1.081 . . . . 73.42 109.303 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -128.16 108.62 10.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 73.21 110.242 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -61.81 163.86 6.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 75.14 110.237 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.11 -82.6 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.514 1.134 . . . . 65.03 110.996 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 163.27 56.6 0.02 OUTLIER Glycine 0 CA--C 1.531 1.076 0 N-CA-C 110.986 -0.846 . . . . 72.43 110.986 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.55 -169.18 19.65 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.027 -0.829 . . . . 73.44 111.027 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.418 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 1.5 m -125.94 158.64 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 0.79 . . . . 73.4 110.436 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.453 ' CD2' ' HE1' ' A' ' 33' ' ' MET . 10.3 mt -105.31 76.57 1.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 75.41 109.306 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 51.0 t -70.01 105.69 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 73.31 109.335 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.423 ' SG ' ' HA3' ' A' ' 24' ' ' GLY . 10.8 t -119.13 137.0 53.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 73.25 108.346 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 80.2 m 60.71 26.76 16.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 73.03 108.356 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.17 26.98 73.51 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.424 1.078 . . . . 52.13 111.018 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 32.6 tt0 -142.99 128.88 19.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 0.72 . . . . 75.12 110.337 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.46 117.22 5.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 61.33 109.318 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.417 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.06 149.97 6.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 75.24 110.99 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 1.2 m -98.75 160.88 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 72.14 109.318 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.672 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.2 OUTLIER -95.28 150.49 20.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 74.13 109.299 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.414 ' CG ' HG12 ' B' ' 6' ' ' VAL . 27.9 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 74.22 110.248 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 110.301 -0.259 . . . . 73.32 110.301 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.415 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 68.55 37.27 85.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.512 1.132 . . . . 61.25 110.999 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -123.42 167.25 14.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 0.786 . . . . 73.1 109.29 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.403 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -131.81 148.66 32.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 73.24 109.265 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.41 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 7.0 m-85 -132.71 126.15 31.86 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 72.55 111.045 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.469 ' CD ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -118.17 134.06 55.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 75.32 109.354 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.5 t -80.54 141.86 34.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 74.05 108.251 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -99.42 34.83 2.09 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.423 1.077 . . . . 71.42 110.328 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -137.52 -63.34 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 75.4 109.266 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.2 p -91.12 -48.39 6.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 74.44 108.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.11 27.8 3.31 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.128 . . . . 63.22 111.007 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -72.74 122.09 20.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 0.779 . . . . 74.22 110.298 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.469 HG22 ' CD ' ' A' ' 8' ' ' LYS . 87.9 t -111.58 112.73 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 75.43 109.339 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -121.47 147.7 25.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 72.14 109.328 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.476 ' HB3' ' CD1' ' B' ' 19' ' ' LEU . 0.0 OUTLIER -107.34 124.9 50.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.522 1.139 . . . . 74.44 109.326 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.412 ' N ' ' HD3' ' A' ' 17' ' ' LYS . 95.2 t -72.0 118.52 17.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 74.23 109.271 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.5 tp -92.61 -53.33 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 74.15 109.333 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -125.1 90.37 3.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 75.43 110.296 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -44.61 163.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 74.41 110.273 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.31 -121.83 1.71 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.44 1.088 . . . . 65.31 110.934 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -153.37 50.23 0.5 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.006 -0.838 . . . . 74.55 111.006 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.34 -177.59 33.57 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.973 -0.851 . . . . 75.41 110.973 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.48 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -117.03 173.2 6.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 0.76 . . . . 73.4 110.367 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' HG21 ' A' ' 25' ' ' THR . 1.9 mt -114.66 78.8 1.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.404 1.065 . . . . 75.15 109.318 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.48 HG23 ' CG2' ' A' ' 25' ' ' THR . 44.2 t -71.89 105.19 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.333 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.402 ' SG ' ' O ' ' B' ' 25' ' ' THR . 19.6 t -117.87 136.15 53.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 72.33 108.29 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 59.9 m 65.21 23.02 12.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 75.13 108.325 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 73.61 22.28 78.58 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.413 1.07 . . . . 54.54 111.026 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -138.63 128.43 25.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 0.77 . . . . 73.45 110.275 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.401 ' OD1' ' OG1' ' A' ' 25' ' ' THR . 0.0 OUTLIER -59.54 114.72 2.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 64.11 109.292 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.8 ttm -49.32 150.93 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 72.45 110.976 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 2.8 m -98.59 164.4 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 65.31 109.321 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.419 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -95.99 151.72 19.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 74.04 109.254 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.419 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 23.3 mm-40 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.169 . . . . 72.21 110.257 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.435 ' C ' ' CG ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.286 -0.635 . . . . 65.02 109.286 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . 0.435 ' CG ' ' C ' ' B' ' 1' ' ' ALA . 0.7 OUTLIER 43.37 93.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 74.05 109.267 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 42.8 mt-10 -38.51 157.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 73.33 110.351 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.94 39.37 38.53 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.507 1.129 . . . . 70.44 110.991 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.408 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.4 OUTLIER -126.29 164.39 21.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 0.779 . . . . 72.34 109.348 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.403 HG11 ' CG ' ' B' ' 36' ' ' GLN . 2.7 t -131.22 143.61 40.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 65.33 109.299 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.437 ' CD2' HD13 ' B' ' 26' ' ' LEU . 13.9 m-85 -127.2 126.85 43.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 71.23 110.968 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.471 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 4.7 tptm -119.66 131.9 55.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 75.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -76.25 149.45 37.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 74.42 108.326 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.439 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 2.1 mm-40 -105.3 31.74 4.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 74.4 110.318 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.432 HD12 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.95 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 74.43 109.316 179.933 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.9 p -88.8 -46.51 8.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 74.51 108.249 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . 0.426 ' CA ' ' HE3' ' B' ' 8' ' ' LYS . . . 110.4 28.5 4.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.499 1.124 . . . . 71.11 110.946 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -69.45 123.98 22.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 0.757 . . . . 72.12 110.295 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.471 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 76.4 t -110.82 117.42 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 74.44 109.346 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 m -127.46 151.86 34.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.427 1.08 . . . . 72.1 109.34 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.72 124.23 51.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.162 . . . . 74.34 109.256 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 92.5 t -70.14 115.92 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.159 . . . . 74.33 109.298 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.476 ' CD1' ' HB3' ' A' ' 17' ' ' LYS . 39.7 mt -91.22 -55.43 3.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.483 1.114 . . . . 74.53 109.261 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -122.07 103.88 9.11 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.503 1.127 . . . . 75.14 110.2 -179.907 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.426 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 6.2 pt-20 -52.63 158.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 63.04 110.304 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -138.97 -124.4 2.2 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.417 1.073 . . . . 62.1 111.0 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -154.34 44.45 0.57 Allowed Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.028 -0.829 . . . . 72.33 111.028 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.49 -175.88 28.92 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.032 -0.827 . . . . 74.43 111.032 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.402 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 0.6 OUTLIER -117.49 172.27 7.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.765 . . . . 75.21 110.381 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.437 HD13 ' CD2' ' B' ' 7' ' ' TYR . 3.2 mt -110.97 77.74 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 74.13 109.323 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 73.8 t -70.86 105.72 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.597 1.186 . . . . 75.03 109.327 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.408 ' SG ' ' O ' ' A' ' 25' ' ' THR . 24.0 t -118.01 135.94 53.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 75.01 108.246 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.432 ' CB ' HD12 ' B' ' 11' ' ' LEU . 68.7 m 62.42 26.71 15.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.445 1.091 . . . . 64.32 108.256 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.96 26.23 74.59 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.501 1.126 . . . . 73.4 111.06 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -141.58 124.01 15.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 0.761 . . . . 73.12 110.226 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -58.14 110.64 0.98 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 75.25 109.299 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.425 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -46.01 147.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 75.43 110.992 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.439 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -94.65 160.48 2.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.57 1.168 . . . . 71.44 109.235 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.452 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.1 OUTLIER -95.46 148.89 21.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 74.42 109.317 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.452 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 17.9 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 74.42 110.316 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.9 mt-10 . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 110.279 -0.267 . . . . 73.41 110.279 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.95 35.88 80.16 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.543 1.152 . . . . 72.23 110.982 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -123.44 170.55 10.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 0.804 . . . . 71.23 109.355 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.407 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -134.21 145.48 32.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 73.21 109.249 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.45 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 9.0 m-85 -129.26 123.38 31.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.123 . . . . 75.4 111.063 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.453 ' CG ' HG21 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.4 132.04 56.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 74.25 109.355 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.7 t -75.99 134.48 40.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 70.1 108.346 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.458 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.8 mm-40 -91.3 35.03 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 75.32 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -137.67 -61.84 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 72.21 109.283 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.1 p -93.2 -45.89 7.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 72.14 108.264 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.14 23.09 5.36 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.474 1.109 . . . . 54.54 111.013 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -68.59 111.64 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.365 0.685 . . . . 75.23 110.377 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.453 HG21 ' CG ' ' A' ' 8' ' ' LYS . 89.3 t -105.82 118.94 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 72.45 109.313 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -125.14 156.85 34.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 71.51 109.3 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.42 ' CB ' HD13 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -111.02 122.48 48.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 74.44 109.334 -179.94 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 53.5 t -68.82 111.98 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 74.54 109.29 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.472 ' CD1' ' CB ' ' B' ' 17' ' ' LYS . 1.1 mp -80.82 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 63.34 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.529 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.2 pt-20 -130.21 113.65 14.71 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.404 1.065 . . . . 75.14 110.257 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -51.91 165.07 0.22 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.483 1.114 . . . . 65.01 110.312 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.42 -64.51 0.03 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.613 1.196 . . . . 73.14 110.905 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 141.52 56.72 0.03 OUTLIER Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.966 -0.854 . . . . 43.33 110.966 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -172.31 31.94 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.965 -0.854 . . . . 61.44 110.965 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.472 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 2.7 m -125.49 154.4 42.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 0.784 . . . . 72.02 110.42 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.465 ' CD2' ' HE3' ' B' ' 33' ' ' MET . 4.2 mt -99.44 79.01 2.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 71.14 109.297 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 94.7 t -72.68 105.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 73.15 109.271 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.419 ' HA ' ' O ' ' B' ' 25' ' ' THR . 11.6 t -118.56 134.87 54.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 71.54 108.279 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.9 m 62.83 31.6 16.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 72.4 108.264 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.54 21.61 68.97 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.128 . . . . 71.24 110.98 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -136.18 126.85 27.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 0.732 . . . . 74.5 110.279 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -61.15 112.76 2.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.088 . . . . 74.31 109.319 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -44.12 145.93 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 75.31 110.988 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.458 ' CG1' ' HG3' ' A' ' 10' ' ' GLU . 2.5 m -94.96 163.68 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 70.45 109.264 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -92.76 151.83 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 74.33 109.333 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.407 ' CG ' HG12 ' A' ' 6' ' ' VAL . 16.4 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 70.42 110.329 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.431 ' N ' ' HG3' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.309 -0.626 . . . . 73.42 109.309 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . 0.413 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.3 p-10 168.37 125.56 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 73.43 109.289 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -48.7 159.72 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.35 110.342 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.57 40.79 96.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.498 1.124 . . . . 62.31 110.93 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.413 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.8 OUTLIER -129.48 164.33 23.95 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 0.773 . . . . 73.24 109.301 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -134.76 139.07 48.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.589 1.18 . . . . 74.0 109.32 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.575 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 13.2 m-85 -123.83 123.74 41.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.425 1.078 . . . . 74.53 111.002 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.46 ' CG ' HG23 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -119.06 133.77 55.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 75.32 109.35 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.7 t -77.21 142.24 39.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 74.41 108.274 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.406 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 1.6 mm-40 -93.13 32.96 1.23 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 72.32 110.34 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.477 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 7.8 tp -142.72 -80.63 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 62.35 109.247 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.3 p -67.67 -40.94 84.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 71.23 108.36 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.78 30.73 6.65 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 71.12 111.042 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.417 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 9.0 tt0 -77.29 118.38 19.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 73.13 110.287 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.46 HG23 ' CG ' ' B' ' 8' ' ' LYS . 41.9 t -109.37 124.8 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 73.34 109.329 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.416 HG12 ' C ' ' B' ' 15' ' ' VAL . 3.4 m -134.23 137.93 50.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 73.12 109.338 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CB ' ' CD1' ' A' ' 19' ' ' LEU . 11.7 tmtt? -96.11 121.43 37.87 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 75.0 109.257 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.1 t -67.73 121.75 17.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.54 1.15 . . . . 70.2 109.292 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.42 HD13 ' CB ' ' A' ' 17' ' ' LYS . 5.6 mt -93.4 -53.86 3.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 75.41 109.338 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 -123.5 116.14 22.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 74.3 110.3 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.431 ' HG3' ' N ' ' B' ' 1' ' ' ALA . 41.8 tt0 -64.03 154.87 32.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 75.41 110.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.422 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -131.79 -98.01 0.73 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.632 1.207 . . . . 73.14 110.952 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 175.79 46.55 0.06 OUTLIER Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.025 -0.83 . . . . 71.22 111.025 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.92 -164.72 13.25 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.027 -0.829 . . . . 61.41 111.027 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.448 ' CG2' ' N ' ' B' ' 26' ' ' LEU . 0.9 OUTLIER -129.03 164.99 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.788 . . . . 75.4 110.365 -179.927 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.448 ' N ' ' CG2' ' B' ' 25' ' ' THR . 6.5 mt -105.61 78.6 1.37 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 73.4 109.31 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 92.9 t -70.95 104.92 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 74.42 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.472 ' HA ' ' O ' ' A' ' 25' ' ' THR . 15.8 t -117.54 135.23 54.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.09 . . . . 64.51 108.289 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.477 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 89.4 m 59.8 35.43 22.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 74.32 108.352 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 62.05 21.83 61.93 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.533 1.146 . . . . 62.0 111.033 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -137.27 125.41 23.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 71.5 110.252 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.33 115.47 3.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 73.44 109.301 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.465 ' HE3' ' CD2' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -49.26 151.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.082 . . . . 72.13 110.996 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.407 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.4 m -99.23 160.98 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 71.33 109.313 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.575 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -96.49 150.97 20.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 74.34 109.215 -179.928 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 72.22 110.309 179.973 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.269 -0.271 . . . . 74.2 110.269 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 62.11 35.65 91.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 73.23 110.966 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -121.05 169.16 10.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 0.772 . . . . 74.24 109.279 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.408 HG11 ' CG ' ' A' ' 36' ' ' GLN . 2.1 t -132.3 146.64 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 74.11 109.287 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CE2' ' HE2' ' A' ' 35' ' ' LYS . 13.1 m-85 -128.21 126.3 40.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 74.2 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.466 ' HD3' ' CG2' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -116.1 133.02 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 74.31 109.232 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.442 ' HA ' ' HG3' ' A' ' 33' ' ' MET . 36.7 t -76.2 148.5 37.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.14 . . . . 72.04 108.325 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.438 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 2.4 mm-40 -100.13 30.82 3.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 73.14 110.358 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.441 ' CD1' ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.53 -70.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 75.42 109.293 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.48 ' CB ' ' O ' ' B' ' 22' ' ' GLY . 8.3 p -85.11 -48.14 9.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 73.05 108.297 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.406 ' CA ' ' NZ ' ' A' ' 8' ' ' LYS . . . 114.15 24.65 4.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 75.33 111.04 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.406 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 5.3 tt0 -63.72 124.31 21.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 74.33 110.29 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.466 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.4 t -111.73 119.46 59.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 74.42 109.308 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.1 m -130.47 134.79 61.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 75.34 109.282 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.433 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 10.4 tmtt? -97.51 120.62 38.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 75.22 109.287 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.431 HG21 ' CG1' ' B' ' 16' ' ' VAL . 71.1 t -70.49 124.16 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 74.55 109.317 179.921 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.42 ' HA ' ' NZ ' ' A' ' 17' ' ' LYS . 0.5 OUTLIER -96.46 -39.81 9.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 70.1 109.263 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 9.5 pt-20 -148.73 98.9 2.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.576 1.173 . . . . 64.02 110.306 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -49.35 165.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 75.11 110.278 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.26 -70.59 0.1 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.508 1.13 . . . . 72.43 111.009 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.39 53.5 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.011 -0.836 . . . . 33.42 111.011 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.16 -167.97 27.62 Favored Glycine 0 CA--C 1.531 1.032 0 N-CA-C 110.998 -0.841 . . . . 72.25 110.998 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.421 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.8 m -123.66 159.53 29.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 0.779 . . . . 72.34 110.415 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.3 mt -103.59 77.92 1.53 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 75.55 109.278 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.2 t -70.59 106.66 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 75.24 109.333 179.926 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.415 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 14.4 t -117.43 136.92 52.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 64.21 108.285 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.441 ' HB3' ' CD1' ' A' ' 11' ' ' LEU . 65.4 m 59.03 30.42 20.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 74.02 108.282 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.31 31.18 78.24 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.495 1.122 . . . . 74.34 111.014 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -146.98 123.72 11.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.578 0.811 . . . . 64.23 110.252 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.11 116.63 3.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 73.13 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.442 ' HG3' ' HA ' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -52.08 143.34 14.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 1.124 . . . . 75.11 110.995 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.438 ' CG1' ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -92.48 161.26 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 75.23 109.259 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.57 ' HE2' ' CE2' ' A' ' 7' ' ' TYR . 8.2 mttt -94.54 153.18 18.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 71.53 109.321 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.408 ' CG ' HG11 ' A' ' 6' ' ' VAL . 21.4 mm-40 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 74.24 110.284 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.258 -0.645 . . . . 74.4 109.258 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 16.6 m-20 -127.53 146.53 50.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 74.53 109.32 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -51.72 155.86 1.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 70.23 110.272 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.406 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 62.68 36.27 93.04 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.495 1.122 . . . . 70.24 111.045 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -108.55 178.39 4.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 73.23 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.428 HG11 ' CG ' ' B' ' 36' ' ' GLN . 4.9 t -137.63 137.19 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 65.11 109.288 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.415 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 7.2 m-85 -125.81 122.6 36.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 74.04 110.96 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.43 ' C ' ' HG3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -116.46 132.87 56.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 73.03 109.352 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.5 t -75.15 153.62 38.12 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.492 1.12 . . . . 74.53 108.366 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.44 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 2.0 mm-40 -107.38 33.28 4.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 71.21 110.26 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -140.58 -71.09 0.37 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.107 . . . . 74.11 109.316 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.9 p -78.83 -50.05 11.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 64.33 108.287 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.91 33.21 2.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.535 1.147 . . . . 71.34 111.027 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -81.27 125.35 30.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.5 0.764 . . . . 74.45 110.273 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.515 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 2.2 t -113.57 124.61 70.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 72.44 109.329 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.431 ' CG1' HG21 ' A' ' 18' ' ' VAL . 2.3 m -133.18 135.98 55.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.122 . . . . 63.24 109.301 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.458 ' CE ' HD22 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -92.28 121.4 33.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 72.32 109.266 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 38.0 t -71.95 121.11 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 72.2 109.354 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.458 HD22 ' CE ' ' B' ' 17' ' ' LYS . 4.7 mt -94.82 -50.43 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.148 . . . . 75.43 109.278 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -125.88 116.26 21.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 71.35 110.347 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 pt-20 -73.7 167.37 21.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 72.32 110.312 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.507 ' O ' ' C ' ' B' ' 23' ' ' GLY . . . -177.45 52.79 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 54.41 111.001 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . 0.507 ' C ' ' O ' ' B' ' 22' ' ' GLY . . . 28.97 75.81 0.02 OUTLIER Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.03 -0.828 . . . . 71.03 111.03 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . 0.415 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -155.37 158.65 28.59 Favored Glycine 0 CA--C 1.531 1.037 0 N-CA-C 111.072 -0.811 . . . . 72.51 111.072 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.1 t -110.06 162.27 14.72 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.604 0.826 . . . . 65.44 110.421 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.401 HD12 ' CD2' ' B' ' 7' ' ' TYR . 27.7 mt -116.23 68.29 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.415 1.072 . . . . 73.2 109.314 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 96.2 t -64.14 106.19 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.24 109.293 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.421 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -122.08 134.52 54.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.098 . . . . 72.44 108.269 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 86.9 m 61.05 27.72 17.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 74.2 108.344 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.07 27.94 73.39 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.529 1.143 . . . . 71.33 110.979 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -144.28 119.76 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 75.03 110.302 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 8.7 p-10 -54.2 114.25 1.55 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.471 1.107 . . . . 62.45 109.205 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.43 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -48.3 148.2 1.98 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 72.33 110.959 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.44 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.3 m -97.3 161.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 70.44 109.35 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.456 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.3 OUTLIER -95.43 150.28 20.47 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.123 . . . . 74.43 109.307 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.456 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 74.0 110.287 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.292 -0.262 . . . . 62.32 110.292 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 75.42 29.51 59.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.532 1.145 . . . . 72.12 111.038 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -118.98 160.56 21.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 72.53 109.321 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -124.73 146.43 30.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 73.03 109.37 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.443 ' CE1' HG23 ' A' ' 18' ' ' VAL . 8.9 m-85 -125.77 127.27 45.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 75.23 111.052 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.477 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 13.0 tptp -118.38 136.68 53.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 75.32 109.212 -179.919 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.3 t -81.12 142.95 32.77 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 75.1 108.228 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -99.8 28.81 4.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 64.41 110.283 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -129.59 -65.62 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 74.51 109.261 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 22.7 p -90.19 -49.75 6.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 63.43 108.35 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.477 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 116.08 30.27 2.16 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.437 1.086 . . . . 65.41 110.978 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -75.34 126.63 31.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 72.44 110.308 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.407 HG12 ' CD2' ' B' ' 19' ' ' LEU . 24.8 t -111.88 130.07 66.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 74.4 109.272 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.466 ' CA ' HD22 ' B' ' 19' ' ' LEU . 1.0 OUTLIER -135.21 152.83 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.367 1.042 . . . . 72.0 109.331 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -108.55 112.37 24.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 70.12 109.329 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.443 HG23 ' CE1' ' A' ' 7' ' ' TYR . 40.6 t -63.09 109.26 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 73.11 109.306 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -78.22 -58.22 3.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.51 1.131 . . . . 65.12 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.0 pt-20 -138.98 114.69 9.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 63.31 110.264 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -50.42 161.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 64.13 110.31 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -130.98 -61.61 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.544 1.152 . . . . 75.24 110.95 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 152.42 -21.14 0.83 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.018 -0.833 . . . . 73.33 111.018 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -94.2 -168.89 37.6 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.037 -0.825 . . . . 64.11 111.037 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.436 HG22 ' N ' ' A' ' 26' ' ' LEU . 16.1 m -124.93 165.53 17.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 0.771 . . . . 74.15 110.356 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.436 ' N ' HG22 ' A' ' 25' ' ' THR . 3.8 mt -104.66 77.05 1.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 74.3 109.323 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 63.8 t -71.79 105.87 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 72.5 109.294 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.437 ' HA ' ' O ' ' B' ' 25' ' ' THR . 42.7 t -120.25 137.98 53.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 52.12 108.319 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 50.6 m 65.83 16.23 10.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 74.41 108.326 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 80.78 17.88 71.69 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.425 1.078 . . . . 73.31 111.024 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -135.66 128.39 30.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 0.748 . . . . 73.33 110.295 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . 0.4 ' O ' ' O ' ' A' ' 33' ' ' MET . 0.3 OUTLIER -58.8 107.11 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.611 1.195 . . . . 72.13 109.307 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.47 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 19.2 ttm -38.33 158.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 74.23 111.03 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.401 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.2 m -106.65 161.06 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 74.14 109.356 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.55 145.97 29.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 73.13 109.252 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 16.6 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.571 1.17 . . . . 74.43 110.292 -179.982 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.42 ' HA ' ' NZ ' ' B' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.267 -0.642 . . . . 54.54 109.267 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -166.08 139.23 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 63.54 109.34 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -42.15 122.26 2.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 75.01 110.317 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.7 -21.17 41.55 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.48 1.112 . . . . 75.2 110.985 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.452 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -55.0 161.02 1.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 73.5 109.305 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.422 HG12 ' CG ' ' B' ' 36' ' ' GLN . 4.8 t -130.88 135.9 59.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 73.32 109.294 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.535 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 9.6 m-85 -125.12 127.24 46.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 74.45 110.993 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.431 ' CD ' HG22 ' B' ' 15' ' ' VAL . 0.5 OUTLIER -123.65 132.48 53.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 74.55 109.274 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 49.4 t -74.15 151.9 39.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.103 . . . . 70.1 108.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -103.36 32.1 3.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 73.43 110.295 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.465 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 7.2 tp -142.35 -77.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 72.14 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 20.7 p -70.84 -41.82 70.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 71.12 108.265 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 99.93 31.89 5.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.379 1.05 . . . . 74.1 110.98 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -76.36 121.52 23.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 0.771 . . . . 74.01 110.246 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.431 HG22 ' CD ' ' B' ' 8' ' ' LYS . 64.6 t -110.11 129.5 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.095 . . . . 63.33 109.271 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.7 m -141.3 136.02 32.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 74.32 109.29 179.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.24 115.41 28.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 70.33 109.366 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 3.5 t -67.79 125.59 25.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.594 1.184 . . . . 74.01 109.349 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.466 HD22 ' CA ' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -104.32 -35.6 7.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 73.04 109.317 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -128.75 94.97 3.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 75.44 110.369 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 41.7 tt0 -55.57 144.08 27.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.625 1.203 . . . . 73.33 110.319 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.436 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -124.57 -143.69 6.21 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.552 1.157 . . . . 74.01 111.01 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.72 49.25 0.92 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.01 -0.836 . . . . 71.04 111.01 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.4 -173.74 26.21 Favored Glycine 0 CA--C 1.531 1.078 0 N-CA-C 111.003 -0.839 . . . . 43.2 111.003 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.437 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 18.5 m -124.07 154.36 40.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 0.81 . . . . 75.22 110.399 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.47 ' CD2' ' HE1' ' A' ' 33' ' ' MET . 4.9 mt -93.63 77.12 4.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.501 1.126 . . . . 75.1 109.278 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -69.27 105.39 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 75.42 109.294 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.433 ' HA ' ' O ' ' A' ' 25' ' ' THR . 26.5 t -120.46 131.71 54.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 72.5 108.291 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.465 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 69.0 m 62.85 32.48 15.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 72.25 108.333 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.42 19.25 66.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.556 1.16 . . . . 75.14 110.96 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 21.9 tt0 -136.98 123.09 20.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 72.04 110.286 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.31 109.49 0.78 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.522 1.139 . . . . 65.52 109.338 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 148.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 73.32 110.959 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 1.4 m -94.11 162.24 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 72.32 109.26 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.535 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -97.82 151.04 20.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 75.11 109.34 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.422 ' CG ' HG12 ' B' ' 6' ' ' VAL . 24.1 mm-40 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 61.21 110.311 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.282 -0.266 . . . . 74.1 110.282 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 108.02 -24.64 22.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 54.11 111.094 -179.915 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -70.71 138.55 50.67 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 0.769 . . . . 61.41 109.271 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' N ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -101.42 161.5 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 73.22 109.328 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.432 ' N ' ' CG1' ' A' ' 6' ' ' VAL . 16.2 m-85 -138.99 134.63 33.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 75.33 111.051 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.43 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 0.0 OUTLIER -126.08 136.25 52.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 75.4 109.287 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.405 ' N ' ' HG3' ' A' ' 8' ' ' LYS . 41.8 t -82.4 142.17 32.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 73.22 108.273 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -99.69 31.8 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 74.22 110.36 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -133.49 -64.28 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 75.5 109.301 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.4 p -91.67 -48.46 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 75.52 108.338 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 117.1 23.26 3.93 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.462 1.101 . . . . 71.14 111.023 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.43 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -62.11 124.44 20.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 0.786 . . . . 74.14 110.357 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.403 HG21 ' CD ' ' A' ' 8' ' ' LYS . 71.0 t -114.49 115.97 51.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 64.13 109.225 -179.902 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.485 HG13 ' CE ' ' A' ' 33' ' ' MET . 1.2 m -128.6 153.83 38.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 71.42 109.312 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.44 122.92 48.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 73.42 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.418 HG23 ' CE1' ' A' ' 7' ' ' TYR . 86.8 t -73.23 115.65 14.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.517 1.136 . . . . 75.44 109.315 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.467 ' CD1' ' HB2' ' B' ' 17' ' ' LYS . 0.2 OUTLIER -94.49 -58.9 2.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 74.02 109.279 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -117.85 92.45 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 74.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.49 157.99 0.66 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.554 1.159 . . . . 71.45 110.33 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.91 -112.31 1.35 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.42 1.075 . . . . 72.24 110.984 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -164.29 51.32 0.29 Allowed Glycine 0 CA--C 1.531 1.072 0 N-CA-C 111.019 -0.832 . . . . 75.51 111.019 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.51 -170.24 21.42 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.024 -0.831 . . . . 73.45 111.024 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.414 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 3.4 m -126.72 145.83 50.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 0.769 . . . . 73.42 110.363 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.459 ' CD2' ' HE1' ' B' ' 33' ' ' MET . 3.4 mt -86.72 76.37 9.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.59 1.181 . . . . 72.32 109.3 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 71.8 t -68.54 105.11 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 71.02 109.252 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.405 ' HA ' ' O ' ' B' ' 25' ' ' THR . 34.3 t -120.97 134.05 55.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.522 1.139 . . . . 73.52 108.333 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 33.9 m 64.15 28.33 14.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 51.04 108.295 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.18 21.06 75.51 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 74.53 111.036 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -137.83 129.1 27.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 0.745 . . . . 55.35 110.34 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -61.02 104.81 0.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 70.3 109.26 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.485 ' CE ' HG13 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -39.27 147.46 0.07 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.119 . . . . 62.12 110.995 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.424 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.4 m -91.49 161.3 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 75.42 109.326 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.414 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -106.65 150.65 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 73.22 109.363 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.414 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 20.5 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 61.41 110.251 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.507 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.338 -0.616 . . . . 74.34 109.338 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . 0.507 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.4 p30 44.04 100.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 74.13 109.276 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . 0.472 ' C ' ' O ' ' B' ' 2' ' ' ASN . 46.3 mt-10 -33.63 149.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 61.34 110.235 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.17 29.84 36.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.579 1.174 . . . . 54.14 111.016 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.409 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -125.0 169.73 11.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 0.746 . . . . 63.24 109.26 -179.936 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.409 HG11 ' CG ' ' B' ' 36' ' ' GLN . 2.2 t -133.11 146.61 32.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 74.4 109.264 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 18.7 m-85 -128.02 121.28 29.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 74.04 110.957 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.473 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -114.49 128.42 56.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 72.03 109.268 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.0 t -72.75 137.42 45.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.153 . . . . 63.44 108.302 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.412 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 2.3 mm-40 -91.58 33.65 1.0 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 75.11 110.257 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.478 ' CD1' ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.78 0.61 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 75.52 109.384 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.8 p -93.71 -44.32 8.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 75.22 108.34 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 116.18 16.77 6.52 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.555 1.159 . . . . 73.54 111.032 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.405 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.57 107.85 0.29 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 0.729 . . . . 72.44 110.271 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.473 HG22 ' CG ' ' B' ' 8' ' ' LYS . 73.1 t -105.05 111.03 32.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 75.45 109.262 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.1 m -124.57 145.36 31.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 73.24 109.246 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.467 ' HB2' ' CD1' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -101.97 123.89 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 73.25 109.248 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 65.9 t -67.6 117.06 8.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 75.24 109.262 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.68 -53.91 4.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 74.11 109.25 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' B' ' 20' ' ' GLU . 0.1 OUTLIER -131.41 117.89 19.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 73.43 110.322 179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.435 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 74.2 tt0 -58.31 155.27 11.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 75.35 110.308 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.435 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -139.12 -133.65 3.07 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.479 1.112 . . . . 71.2 110.986 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -144.55 50.25 0.66 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.974 -0.851 . . . . 74.34 110.974 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . 0.402 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.56 -175.0 32.12 Favored Glycine 0 CA--C 1.529 0.943 0 N-CA-C 110.997 -0.841 . . . . 71.23 110.997 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.405 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 26.4 m -125.1 165.65 17.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.408 0.711 . . . . 75.13 110.454 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.1 mt -106.63 81.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 74.23 109.356 179.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 75.4 t -76.25 106.64 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 72.55 109.317 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 25' ' ' THR . 27.6 t -120.17 134.61 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 74.14 108.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.478 ' HB3' ' CD1' ' B' ' 11' ' ' LEU . 54.1 m 62.3 32.23 17.13 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.111 . . . . 74.4 108.274 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.77 24.82 68.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.547 1.154 . . . . 71.45 111.037 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -141.29 124.04 16.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.566 0.804 . . . . 50.1 110.296 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.16 112.79 2.04 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.479 1.112 . . . . 72.11 109.234 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.459 ' HE1' ' CD2' ' A' ' 26' ' ' LEU . 5.7 ttm -41.52 143.67 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 74.33 110.964 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.412 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 0.9 OUTLIER -93.1 156.08 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 74.33 109.281 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.428 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 0.0 OUTLIER -87.7 145.36 26.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.091 . . . . 75.41 109.288 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.428 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 11.8 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.383 1.052 . . . . 73.31 110.249 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.2 mt-10 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.344 -0.243 . . . . 74.34 110.344 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.82 34.27 77.19 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 35.44 110.995 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.69 170.6 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 73.32 109.256 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' GLN . 4.1 t -130.4 146.16 34.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 73.13 109.299 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.576 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 6.6 m-85 -133.24 122.23 23.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 75.11 111.048 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.454 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -116.53 131.25 57.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 71.52 109.312 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.2 t -77.93 133.4 38.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.161 . . . . 73.42 108.352 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.85 30.26 1.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.562 1.164 . . . . 73.25 110.326 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -129.92 -62.85 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 72.41 109.289 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 9.6 p -96.48 -44.23 7.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 73.25 108.345 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.99 19.95 5.81 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 75.41 110.993 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.81 116.06 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 74.41 110.276 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.438 ' HB ' ' CB ' ' B' ' 20' ' ' GLU . 10.9 t -107.3 118.9 55.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 74.45 109.266 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.476 ' CG1' HG21 ' B' ' 18' ' ' VAL . 0.9 OUTLIER -130.49 137.43 56.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 74.31 109.263 179.933 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.408 ' CB ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -97.23 115.7 28.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 74.15 109.264 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.2 t -65.3 118.07 7.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 74.5 109.276 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.3 tp -92.15 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 71.53 109.288 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -122.75 91.73 3.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 61.14 110.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.1 tm-20 -65.2 155.93 33.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 60.05 110.291 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -129.54 -96.43 0.8 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.519 1.137 . . . . 71.31 111.012 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.73 55.17 0.28 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.048 -0.821 . . . . 73.21 111.048 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -157.1 178.22 33.59 Favored Glycine 0 CA--C 1.531 1.06 0 N-CA-C 110.986 -0.845 . . . . 73.01 110.986 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.477 ' CG2' HG21 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -116.36 172.16 7.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 0.766 . . . . 74.02 110.385 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.408 ' N ' HG21 ' A' ' 25' ' ' THR . 2.7 mt -115.19 76.33 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 65.4 109.278 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.477 HG21 ' CG2' ' A' ' 25' ' ' THR . 85.0 t -69.82 106.29 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 74.21 109.273 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.445 ' CB ' ' O ' ' B' ' 25' ' ' THR . 46.9 t -121.05 135.5 55.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 71.14 108.291 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 32.8 m 66.03 22.04 11.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 72.3 108.258 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 75.82 17.15 80.22 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.501 1.125 . . . . 34.23 110.993 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -135.84 131.43 35.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.776 . . . . 70.52 110.304 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.6 111.89 2.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 64.42 109.299 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.465 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 7.9 ttm -41.13 153.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 73.03 110.947 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.43 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.5 m -98.91 162.05 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 72.41 109.312 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.576 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -94.03 153.63 18.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 74.0 109.288 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.471 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 27.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 74.4 110.26 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.272 -0.64 . . . . 70.44 109.272 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -137.28 149.32 47.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.12 109.288 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -50.35 159.55 0.47 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 74.44 110.264 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.45 30.2 77.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.558 1.161 . . . . 61.53 111.021 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -109.55 168.58 9.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 0.756 . . . . 74.04 109.351 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.43 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 3.2 t -132.63 135.87 56.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 74.33 109.2 -179.907 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.419 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 9.1 m-85 -126.4 121.09 31.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 71.43 110.979 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.47 ' HG3' ' CG2' ' B' ' 15' ' ' VAL . 0.0 OUTLIER -117.22 132.59 56.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 75.31 109.304 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.3 t -74.55 139.34 43.68 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.555 1.159 . . . . 64.52 108.378 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -90.36 35.48 0.87 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 70.02 110.341 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.453 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 8.7 tp -143.16 -77.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 74.32 109.298 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -75.55 -40.58 56.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 75.54 108.373 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.58 20.57 8.89 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.536 1.148 . . . . 71.11 111.028 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.33 107.25 0.54 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.551 0.795 . . . . 75.43 110.322 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.47 ' CG2' ' HG3' ' B' ' 8' ' ' LYS . 98.8 t -104.5 116.02 47.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 74.55 109.318 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.9 m -126.67 136.02 62.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 72.25 109.362 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.539 ' O ' ' CD1' ' B' ' 19' ' ' LEU . 0.2 OUTLIER -98.62 114.93 27.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 73.55 109.327 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.476 HG21 ' CG1' ' A' ' 16' ' ' VAL . 87.1 t -74.72 131.8 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 74.32 109.313 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.539 ' CD1' ' O ' ' B' ' 17' ' ' LYS . 0.0 OUTLIER -120.8 -8.48 9.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 72.21 109.28 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.535 ' N ' HD23 ' B' ' 19' ' ' LEU . 6.0 tt0 -145.25 107.13 4.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 74.52 110.242 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.3 pt-20 -71.2 159.7 34.18 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.537 1.148 . . . . 65.02 110.26 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.59 -105.3 0.57 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.497 1.123 . . . . 74.23 111.066 179.858 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -172.31 47.86 0.17 Allowed Glycine 0 CA--C 1.531 1.065 0 N-CA-C 110.936 -0.866 . . . . 75.02 110.936 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . 0.407 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.77 -178.14 33.5 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.01 -0.836 . . . . 62.21 111.01 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.445 ' O ' ' CB ' ' A' ' 28' ' ' CYS . 0.6 OUTLIER -116.53 172.91 6.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.535 0.785 . . . . 65.2 110.452 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.465 ' CD2' ' HE1' ' A' ' 33' ' ' MET . 1.7 mt -112.49 76.59 0.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 75.22 109.342 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 75.8 t -69.34 106.24 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 71.25 109.326 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.4 ' SG ' ' HA3' ' A' ' 24' ' ' GLY . 36.0 t -118.06 132.31 56.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 72.44 108.293 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.453 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 95.9 m 62.63 29.15 16.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.04 108.255 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.05 18.7 74.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.567 1.167 . . . . 74.33 111.038 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 58.2 tt0 -135.47 125.94 26.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 73.41 110.286 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.404 ' OD1' ' OG1' ' B' ' 25' ' ' THR . 0.0 OUTLIER -60.26 114.58 2.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.441 1.088 . . . . 75.21 109.283 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.404 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 7.5 ttm -45.42 148.37 0.68 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.639 1.212 . . . . 74.43 110.994 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.419 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.0 OUTLIER -95.48 158.7 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 75.0 109.261 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.419 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 6.7 tmtt? -90.96 148.3 22.52 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.533 1.146 . . . . 74.53 109.253 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.43 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 12.5 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 75.33 110.238 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 110.274 -0.269 . . . . 74.31 110.274 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.55 34.57 79.21 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.481 1.113 . . . . 73.51 110.995 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -116.65 164.94 13.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 0.76 . . . . 71.04 109.308 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.01 147.89 33.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 73.3 109.267 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.434 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 6.1 m-85 -131.64 128.05 38.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 74.52 110.977 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.473 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 11.1 tptp -117.29 137.33 52.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 74.25 109.301 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.401 ' N ' ' HD2' ' A' ' 8' ' ' LYS . 47.5 t -82.08 145.12 30.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 72.55 108.35 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.43 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.5 mm-40 -100.57 33.35 2.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 63.31 110.305 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -137.69 -70.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 73.41 109.281 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.9 p -82.17 -51.44 7.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 63.52 108.232 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.473 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 114.61 33.71 1.69 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.525 1.141 . . . . 70.11 110.99 -179.926 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.409 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 5.4 tt0 -79.75 130.95 35.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 74.02 110.352 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 39.4 t -115.84 123.78 71.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.573 1.171 . . . . 75.22 109.338 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.478 ' CG1' HG23 ' B' ' 18' ' ' VAL . 1.6 m -130.49 138.42 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 73.43 109.324 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -103.28 112.4 25.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 73.12 109.274 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.467 HG21 ' CG1' ' B' ' 16' ' ' VAL . 42.8 t -62.44 121.4 11.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 74.44 109.296 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.486 HD23 ' CG1' ' B' ' 15' ' ' VAL . 0.6 OUTLIER -90.51 -37.01 14.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.112 . . . . 74.24 109.283 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.511 ' CD ' ' CG2' ' B' ' 15' ' ' VAL . 3.5 pt-20 -149.44 114.59 5.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 73.4 110.248 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.424 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 48.1 tt0 -56.86 153.05 11.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 73.2 110.262 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . 0.424 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -126.08 -61.48 0.16 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.47 1.107 . . . . 60.51 111.017 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 137.57 57.17 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 N-CA-C 110.968 -0.853 . . . . 75.24 110.968 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.64 -169.25 27.96 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.995 -0.842 . . . . 62.53 110.995 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.446 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 31.3 m -123.88 160.25 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 73.32 110.465 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 5.1 mt -108.52 77.43 1.09 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 70.51 109.319 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 95.9 t -72.33 105.11 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 72.14 109.328 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.443 ' HA ' ' O ' ' B' ' 25' ' ' THR . 35.6 t -120.3 136.88 54.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 63.15 108.359 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.0 m 63.5 23.91 13.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 73.52 108.301 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.55 25.28 74.57 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.522 1.139 . . . . 74.33 110.976 179.921 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.4 127.29 19.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.44 0.729 . . . . 74.55 110.334 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -60.77 110.92 1.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 74.21 109.34 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.93 145.28 2.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.408 1.068 . . . . 73.35 110.97 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -95.45 161.96 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 75.41 109.333 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.89 146.09 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 74.41 109.333 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.2 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.04 110.302 179.988 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.408 ' O ' ' CD ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.47 0.533 0 N-CA-C 107.61 -1.255 . . . . 74.34 107.61 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 44.1 m-80 -130.14 146.39 51.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 109.278 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -45.11 152.1 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 74.45 110.243 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.69 31.24 70.45 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 73.01 110.99 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -102.8 174.41 5.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 0.802 . . . . 74.21 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.552 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 4.2 t -138.91 132.54 39.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 74.41 109.316 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.525 ' CD2' HD13 ' B' ' 26' ' ' LEU . 6.9 m-85 -123.94 120.91 33.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 75.22 111.071 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.459 ' NZ ' ' OE1' ' B' ' 36' ' ' GLN . 0.1 OUTLIER -115.15 134.22 55.35 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.453 1.096 . . . . 75.35 109.258 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . 0.407 ' HB2' ' SD ' ' B' ' 33' ' ' MET . 49.7 t -77.97 140.67 39.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.143 . . . . 64.43 108.274 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.403 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 0.9 OUTLIER -91.2 32.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 72.11 110.244 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.465 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 8.2 tp -142.11 -82.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 75.44 109.321 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 18.8 p -65.6 -41.4 92.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 74.43 108.355 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.75 30.89 6.58 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.477 1.111 . . . . 55.34 110.976 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 10.7 tt0 -79.13 119.28 22.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 74.51 110.324 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.511 ' CG2' ' CD ' ' A' ' 20' ' ' GLU . 2.0 t -110.41 121.66 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.133 . . . . 60.14 109.26 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.467 ' CG1' HG21 ' A' ' 18' ' ' VAL . 3.1 m -127.33 136.6 60.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 75.24 109.265 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.26 113.04 24.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 73.2 109.309 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.478 HG23 ' CG1' ' A' ' 16' ' ' VAL . 53.2 t -69.04 123.68 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 60.34 109.319 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -103.33 -39.28 6.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 74.32 109.31 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -122.44 104.39 9.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 74.43 110.296 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.427 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 44.8 tt0 -59.99 151.43 26.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 65.43 110.359 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.427 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -132.44 -146.42 5.65 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.557 1.161 . . . . 70.44 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.83 44.78 1.16 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.969 -0.853 . . . . 73.3 110.969 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.24 -171.22 22.32 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.953 -0.859 . . . . 64.44 110.953 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.443 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 16.9 m -124.6 162.55 23.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 0.729 . . . . 74.54 110.402 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.525 HD13 ' CD2' ' B' ' 7' ' ' TYR . 2.9 mt -100.73 79.24 2.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 74.22 109.269 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.97 105.56 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 74.11 109.288 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.446 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.8 t -117.77 133.37 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 65.31 108.306 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.465 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 84.2 m 58.25 39.56 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 61.21 108.312 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.52 22.8 53.09 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.497 1.123 . . . . 75.53 111.074 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -138.17 121.28 16.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 73.3 110.343 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.07 110.62 0.97 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 72.03 109.301 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.413 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -42.15 148.98 0.17 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 72.21 110.994 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.421 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.0 OUTLIER -95.91 158.56 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 62.43 109.284 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.552 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 0.8 OUTLIER -92.17 151.08 20.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 65.05 109.299 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.459 ' OE1' ' NZ ' ' B' ' 8' ' ' LYS . 22.9 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 63.22 110.315 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.289 -0.264 . . . . 63.13 110.289 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.9 37.2 87.87 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 72.53 110.986 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -119.81 171.45 8.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 0.785 . . . . 73.43 109.3 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.426 HG12 ' CG ' ' A' ' 36' ' ' GLN . 3.2 t -130.9 145.05 36.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.42 1.075 . . . . 75.52 109.326 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.667 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 10.2 m-85 -130.72 118.41 20.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.39 1.056 . . . . 72.13 111.023 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.438 ' C ' ' HG3' ' A' ' 33' ' ' MET . 0.1 OUTLIER -112.21 132.42 54.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 74.44 109.301 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.408 ' HA ' ' HG3' ' A' ' 33' ' ' MET . 41.9 t -75.08 139.26 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 62.33 108.297 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -94.23 33.32 1.39 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.462 1.101 . . . . 74.5 110.335 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -137.41 -66.15 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 70.12 109.354 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -86.74 -45.83 10.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 73.03 108.36 179.918 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.47 29.78 4.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.127 . . . . 73.32 110.987 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -79.36 120.11 23.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 62.1 110.283 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.459 ' CG1' HD13 ' B' ' 19' ' ' LEU . 4.9 t -107.86 128.71 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 72.11 109.356 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.482 ' CG1' HG22 ' B' ' 18' ' ' VAL . 2.7 m -135.22 134.96 52.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 73.13 109.339 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -91.5 113.68 26.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 70.24 109.285 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 48.6 t -64.32 119.28 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 73.22 109.265 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tp -85.38 -56.46 3.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 75.53 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.1 pt-20 -137.07 107.61 6.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.601 1.188 . . . . 73.43 110.32 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.2 tm-20 -57.24 156.98 6.73 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.45 1.094 . . . . 71.02 110.316 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -124.88 -79.65 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 74.21 110.999 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 169.98 55.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.024 0 N-CA-C 110.986 -0.846 . . . . 73.23 110.986 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.4 -174.16 34.72 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.994 -0.843 . . . . 65.31 110.994 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.434 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.4 m -122.6 153.12 39.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 71.41 110.382 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.1 mt -93.79 83.47 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 73.4 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 59.3 t -80.64 105.56 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 63.5 109.265 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.465 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.4 t -119.58 139.5 52.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 75.13 108.306 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 62.9 m 62.61 19.7 11.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 63.2 108.295 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 76.93 25.14 65.11 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.444 1.09 . . . . 64.14 110.977 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -139.86 135.02 32.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 73.34 110.318 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 108.09 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 64.4 109.29 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.438 ' HG3' ' C ' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -40.9 148.25 0.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 72.03 111.038 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.415 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.2 m -98.74 160.94 3.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 75.52 109.331 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.667 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -91.43 149.88 21.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 74.11 109.344 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.426 ' CG ' HG12 ' A' ' 6' ' ' VAL . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 75.42 110.31 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.311 -0.626 . . . . 73.3 109.311 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -135.49 146.82 48.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 75.45 109.332 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 54.7 mt-10 -46.57 157.81 0.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 74.14 110.271 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.26 29.14 74.35 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.542 1.151 . . . . 74.54 111.058 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -108.05 164.06 12.61 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.527 0.781 . . . . 73.24 109.274 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -135.53 136.36 50.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 75.12 109.305 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.407 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 11.6 m-85 -120.48 127.79 52.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 75.22 111.001 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.48 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 0.8 OUTLIER -118.74 131.84 56.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 74.04 109.256 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 52.4 t -72.97 155.5 39.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 54.33 108.276 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.439 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 3.1 mm-40 -104.7 31.66 4.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 75.52 110.332 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.474 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -144.92 -77.77 0.2 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 1.138 . . . . 73.24 109.274 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.0 p -69.71 -38.47 76.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 75.5 108.275 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.46 33.72 7.42 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.135 . . . . 72.31 110.978 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.2 tt0 -77.96 128.72 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 75.1 110.322 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.48 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 48.7 t -112.64 128.26 69.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 74.4 109.273 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.8 m -133.0 134.5 57.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 51.44 109.321 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.406 ' O ' ' HG3' ' B' ' 17' ' ' LYS . 0.0 OUTLIER -95.91 116.12 28.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 75.11 109.332 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . 0.482 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.7 t -69.87 124.53 26.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 72.43 109.302 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.459 HD13 ' CG1' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -96.19 -40.07 9.37 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.131 . . . . 74.2 109.265 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -146.04 111.45 5.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.429 1.081 . . . . 73.14 110.302 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -57.61 165.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 75.31 110.271 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.43 -73.94 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.498 1.124 . . . . 74.14 111.0 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.17 53.62 0.01 OUTLIER Glycine 0 CA--C 1.53 0.975 0 N-CA-C 110.991 -0.844 . . . . 74.22 110.991 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . 0.413 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -168.01 -165.14 24.9 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.024 -0.83 . . . . 73.02 111.024 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.465 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 26.6 m -127.37 156.47 41.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 0.76 . . . . 73.25 110.442 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -99.88 83.04 2.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 74.31 109.327 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.8 t -71.96 107.43 2.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 73.3 109.382 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.6 t -118.97 130.75 55.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 71.15 108.301 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.474 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 98.6 m 61.98 35.84 15.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.116 . . . . 70.1 108.288 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 61.8 22.62 62.34 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.522 1.139 . . . . 43.31 111.009 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -138.0 120.68 16.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 0.765 . . . . 75.23 110.358 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -56.69 113.93 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 64.13 109.318 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.7 ttm -47.24 142.14 4.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 71.43 110.989 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.439 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.35 160.02 2.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.559 1.162 . . . . 73.33 109.255 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.415 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 1.6 tmtm? -94.33 151.28 19.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 74.22 109.232 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.415 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 22.0 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 72.02 110.295 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.285 -0.265 . . . . 74.2 110.285 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.96 21.49 73.93 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.528 1.142 . . . . 74.24 110.953 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -113.75 128.62 56.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 0.801 . . . . 63.15 109.276 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.415 HG23 ' CE ' ' A' ' 17' ' ' LYS . 2.4 t -90.81 155.36 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 74.52 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.562 ' CE1' ' HD2' ' A' ' 35' ' ' LYS . 19.9 m-85 -139.56 124.92 19.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 75.11 110.969 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.492 ' HD3' ' CG2' ' A' ' 15' ' ' VAL . 1.1 tptm -115.06 134.8 54.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 71.14 109.303 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.42 ' HA ' ' HG3' ' A' ' 33' ' ' MET . 50.4 t -78.33 147.5 34.19 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 75.4 108.376 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -102.45 34.1 2.9 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 74.22 110.323 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -139.23 -68.16 0.44 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 64.22 109.323 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.4 p -84.77 -47.36 10.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 71.21 108.29 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.93 34.46 2.78 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.46 1.1 . . . . 61.21 110.97 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.4 tt0 -79.58 131.24 35.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.781 . . . . 72.53 110.274 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.492 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.5 t -111.43 120.74 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 74.34 109.274 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -130.9 136.42 58.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 71.34 109.254 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.415 ' CE ' HG23 ' A' ' 6' ' ' VAL . 0.8 OUTLIER -100.17 122.15 42.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 74.33 109.309 179.963 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.477 HG22 ' CD1' ' A' ' 7' ' ' TYR . 93.0 t -73.81 121.23 24.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 73.22 109.348 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 mp -98.67 -55.81 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 74.44 109.278 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -110.3 122.09 46.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 65.11 110.256 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 39.0 tt0 -67.5 150.87 48.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 74.35 110.313 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.92 -62.42 0.09 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 71.22 110.998 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 124.84 46.18 0.25 Allowed Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.002 -0.839 . . . . 72.45 111.002 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.95 -168.41 13.75 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 110.985 -0.846 . . . . 75.41 110.985 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.6 m -124.86 147.68 48.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 62.54 110.376 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -96.6 79.46 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 74.44 109.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 97.1 t -73.25 106.58 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 62.54 109.305 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.401 ' HA ' ' O ' ' B' ' 25' ' ' THR . 18.0 t -120.31 135.41 55.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.54 108.311 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.7 m 63.76 27.23 14.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 74.43 108.323 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.48 22.65 76.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.527 1.142 . . . . 75.24 111.033 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 -138.26 127.68 24.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 75.52 110.305 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -61.25 116.95 5.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 64.2 109.334 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' MET . . . . . 0.42 ' HG3' ' HA ' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -52.82 150.28 5.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 75.31 110.983 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.409 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -99.41 159.93 3.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.533 1.146 . . . . 74.52 109.279 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -88.96 152.99 21.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 74.2 109.329 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.407 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 22.4 mm-40 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.1 . . . . 73.44 110.28 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.414 ' N ' ' HB2' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.281 -0.637 . . . . 53.43 109.281 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 176.62 119.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 73.44 109.342 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 30.6 mt-10 -48.69 149.38 1.75 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 74.24 110.298 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . 0.409 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 70.76 34.65 66.4 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.489 1.118 . . . . 70.35 110.967 179.932 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.412 ' CB ' ' HE2' ' B' ' 35' ' ' LYS . 1.0 OUTLIER -116.48 163.8 15.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 0.722 . . . . 74.24 109.269 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . 0.84 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 3.2 t -131.03 135.26 60.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 73.31 109.3 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . . . . . . . . . 12.7 m-85 -124.45 122.99 39.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 73.33 110.963 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.465 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -117.91 131.86 56.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 74.44 109.297 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.5 t -76.35 140.99 41.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 62.11 108.322 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.424 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 1.4 mm-40 -97.33 27.48 4.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.583 1.177 . . . . 75.24 110.289 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.431 HD12 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -128.99 -66.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 74.25 109.263 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.8 p -87.45 -48.1 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 64.32 108.313 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.09 29.13 3.12 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.445 1.091 . . . . 75.03 111.018 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -76.25 118.83 19.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 0.769 . . . . 75.24 110.295 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.465 HG22 ' CG ' ' B' ' 8' ' ' LYS . 76.0 t -108.85 116.89 53.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 75.42 109.255 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.0 m -125.48 137.22 58.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 75.34 109.319 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . 0.409 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 1.3 tmtm? -95.93 114.21 25.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 74.3 109.306 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 50.7 t -63.3 120.69 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 73.53 109.275 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 30.3 mt -92.94 -50.56 5.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 71.14 109.257 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -125.69 101.25 6.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 64.3 110.323 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.414 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 2.6 pt-20 -52.38 159.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 75.0 110.277 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.64 -131.38 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.53 1.144 . . . . 51.21 110.938 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -146.04 48.17 0.69 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.966 -0.854 . . . . 73.22 110.966 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.65 -174.68 28.68 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.99 -0.844 . . . . 74.22 110.99 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.408 HG22 ' N ' ' B' ' 26' ' ' LEU . 17.8 m -124.49 148.02 47.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 0.758 . . . . 75.01 110.407 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.408 ' N ' HG22 ' B' ' 25' ' ' THR . 1.0 OUTLIER -88.12 82.61 7.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.547 1.154 . . . . 64.22 109.297 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 70.3 t -74.24 107.17 4.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 74.35 109.329 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 11.3 t -119.63 136.59 54.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 74.14 108.327 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.431 ' CB ' HD12 ' B' ' 11' ' ' LEU . 64.3 m 62.03 29.78 17.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 74.2 108.284 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.93 24.07 72.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.441 1.088 . . . . 61.3 110.982 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -140.92 128.72 21.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 0.744 . . . . 74.41 110.271 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -61.8 113.11 2.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 72.5 109.255 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.425 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -44.5 150.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 74.52 111.037 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.424 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -96.88 158.37 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 74.14 109.319 -179.941 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.84 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 1.9 tmtm? -93.47 152.14 19.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 64.42 109.328 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . 0.438 ' OE1' ' NZ ' ' B' ' 8' ' ' LYS . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 64.52 110.329 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 67.6 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.23 -0.285 . . . . 71.14 110.23 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . 0.477 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 67.39 36.8 89.69 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 72.32 111.032 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.421 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 4.5 m-20 -123.11 167.88 13.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 63.33 109.302 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.406 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.3 t -134.15 147.91 30.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 75.2 109.347 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.514 ' CZ ' ' HD2' ' A' ' 35' ' ' LYS . 11.6 m-85 -130.89 121.8 25.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 74.42 111.024 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.448 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -114.16 129.1 56.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 74.24 109.306 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.4 t -73.67 141.25 46.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.566 1.166 . . . . 74.43 108.343 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . 0.428 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 2.5 mm-40 -97.23 30.38 2.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.482 1.114 . . . . 65.11 110.319 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -132.56 -64.79 0.74 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 75.45 109.273 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.23 -47.54 7.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 75.33 108.318 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.6 32.11 2.8 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.471 1.107 . . . . 64.33 110.982 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 1' ' ' ALA . 13.4 tt0 -80.68 122.99 27.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 0.792 . . . . 72.32 110.274 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.402 HG12 ' CD2' ' B' ' 19' ' ' LEU . 19.8 t -108.49 125.91 65.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 64.04 109.343 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.473 ' CA ' HD23 ' B' ' 19' ' ' LEU . 2.1 m -131.64 135.93 58.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 74.22 109.329 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.477 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.2 OUTLIER -97.79 117.51 32.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 74.33 109.301 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.427 ' CG2' HG12 ' B' ' 16' ' ' VAL . 54.9 t -69.31 121.26 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 73.34 109.283 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.413 ' HG ' ' O ' ' B' ' 15' ' ' VAL . 0.4 OUTLIER -91.91 -39.89 11.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 54.42 109.334 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.474 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 6.0 pt-20 -148.71 98.76 2.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 74.32 110.304 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.9 tm-20 -55.77 158.24 3.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 74.5 110.276 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -123.72 -78.86 0.41 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 62.44 110.981 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 170.34 58.67 0.04 OUTLIER Glycine 0 CA--C 1.529 0.967 0 N-CA-C 110.992 -0.843 . . . . 52.24 110.992 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.98 -173.72 37.61 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.97 -0.852 . . . . 72.15 110.97 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.46 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 21.8 m -121.39 158.79 27.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 74.4 110.393 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -102.47 86.3 2.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.15 . . . . 60.3 109.327 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 96.1 t -81.65 105.7 11.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 74.3 109.322 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.415 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 25.3 t -114.71 140.9 48.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.112 . . . . 74.55 108.194 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 66.1 m 61.85 21.94 12.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 72.34 108.347 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.01 26.91 67.64 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.448 1.092 . . . . 62.53 111.053 -179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -142.02 133.44 26.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 0.77 . . . . 75.4 110.37 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -63.35 115.45 4.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 62.44 109.303 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.5 ttm -49.02 148.96 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 61.03 111.052 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . 0.428 ' CG1' ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -94.7 157.39 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 72.33 109.303 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.514 ' HD2' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -89.67 150.84 22.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 75.32 109.248 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.448 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 25.2 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 75.4 110.291 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.543 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.321 -0.622 . . . . 74.24 109.321 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . 0.543 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.8 p-10 44.09 101.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 75.43 109.244 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . 0.478 ' C ' ' O ' ' B' ' 2' ' ' ASN . 52.6 mt-10 -33.03 149.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 60.15 110.25 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.81 33.81 23.41 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.138 . . . . 74.14 110.987 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . 0.417 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -123.46 169.09 11.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 0.725 . . . . 64.34 109.283 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.6 t -134.95 137.0 51.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 62.02 109.261 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.584 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 12.4 m-85 -121.35 121.78 38.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 72.12 110.97 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.477 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 1.9 tptt -114.01 138.39 50.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 75.52 109.345 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 51.3 t -81.85 153.74 26.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 73.21 108.29 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -108.33 33.24 4.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 72.24 110.295 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -139.86 -69.78 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.16 . . . . 74.05 109.288 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.4 p -80.48 -49.57 11.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 54.12 108.353 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.07 29.64 3.44 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.534 1.146 . . . . 73.4 111.014 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.4 tt0 -80.01 129.18 34.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.449 0.735 . . . . 62.31 110.377 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.477 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 16.2 t -117.98 128.28 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 74.31 109.284 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . 0.427 HG12 ' CG2' ' A' ' 18' ' ' VAL . 2.8 m -132.42 135.49 57.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 74.31 109.34 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.73 117.74 30.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 73.34 109.329 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 73.1 t -68.88 119.36 14.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 73.12 109.258 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.473 HD23 ' CA ' ' A' ' 16' ' ' VAL . 0.7 OUTLIER -99.04 -35.75 9.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 74.02 109.18 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -133.0 99.27 4.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.574 1.171 . . . . 74.31 110.299 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -64.46 162.32 15.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 74.22 110.309 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.98 -110.63 0.77 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.448 1.093 . . . . 72.42 111.0 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.57 55.06 0.29 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.954 -0.858 . . . . 75.1 110.954 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . 0.415 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -160.41 -175.53 31.51 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.996 -0.842 . . . . 70.52 110.996 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.504 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -119.73 172.27 7.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 74.15 110.409 179.957 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.52 HD12 ' CG ' ' B' ' 7' ' ' TYR . 6.4 mt -113.66 83.55 1.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.403 1.065 . . . . 73.04 109.263 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . 0.504 HG23 ' CG2' ' B' ' 25' ' ' THR . 49.0 t -72.69 106.91 3.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 75.42 109.266 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.46 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.4 t -122.43 135.37 54.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 75.45 108.321 179.907 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 63.3 m 61.28 26.5 16.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.11 108.311 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 25.82 74.83 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.498 1.124 . . . . 73.04 111.078 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -144.01 126.01 15.4 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 72.54 110.31 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.3 117.53 4.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 74.02 109.319 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 8.1 ttm -50.97 149.11 3.73 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.58 1.175 . . . . 72.21 111.036 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 1.3 m -99.58 160.72 3.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.42 1.075 . . . . 72.21 109.301 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . 0.584 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -92.26 153.09 19.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 74.14 109.279 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 75.22 110.288 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 80.5 mt-10 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.312 -0.255 . . . . 71.11 110.312 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.24 40.01 94.64 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.503 1.127 . . . . 52.02 110.946 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.3 OUTLIER -123.7 165.36 17.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 74.33 109.322 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' GLN . 9.9 t -130.87 138.69 52.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 71.14 109.341 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.523 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 7.0 m-85 -128.67 119.9 25.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 75.55 111.061 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.03 134.88 54.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 75.31 109.306 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.2 t -78.84 143.0 36.39 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 62.34 108.303 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -99.74 27.52 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 64.32 110.353 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -128.8 -66.82 0.81 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.104 . . . . 75.23 109.296 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 21.3 p -87.32 -49.08 7.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 72.03 108.35 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.97 32.02 2.14 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.522 1.139 . . . . 72.42 111.007 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.0 tt0 -78.04 121.8 24.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 75.21 110.298 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.402 ' HB ' ' CB ' ' B' ' 20' ' ' GLU . 64.7 t -109.16 127.46 65.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 74.14 109.334 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -138.2 137.17 44.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 70.25 109.39 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.464 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 0.1 OUTLIER -100.8 116.14 31.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 75.3 109.312 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 93.1 t -68.67 126.2 28.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.365 1.041 . . . . 72.51 109.307 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 pp -109.27 -32.27 7.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 75.11 109.343 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -129.23 95.01 3.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 73.32 110.315 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.8 pt-20 -58.29 159.6 5.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 74.43 110.335 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.52 -105.93 0.66 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 75.41 111.026 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -173.02 45.93 0.16 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.034 -0.827 . . . . 65.15 111.034 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . 0.404 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.41 -176.63 26.08 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 111.021 -0.832 . . . . 75.24 111.021 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' THR . . . . . 0.442 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.7 OUTLIER -116.61 169.56 9.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 0.734 . . . . 70.32 110.404 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.447 HD12 ' CG ' ' A' ' 7' ' ' TYR . 7.8 mt -111.18 75.14 0.9 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 73.22 109.324 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.442 HG23 ' CG2' ' A' ' 25' ' ' THR . 46.8 t -68.26 105.94 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 72.44 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' CYS . . . . . 0.422 ' SG ' ' O ' ' B' ' 25' ' ' THR . 16.1 t -120.44 134.91 55.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 73.14 108.333 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 59.8 m 64.69 23.1 12.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 63.5 108.254 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.34 21.34 79.03 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 54.42 111.017 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.56 127.07 25.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 71.52 110.312 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.36 110.86 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 74.13 109.344 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 8.8 ttm -42.19 153.68 0.06 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.449 1.093 . . . . 74.25 111.058 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -102.34 158.64 4.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.579 1.174 . . . . 74.41 109.271 -179.906 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . 0.523 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -88.95 153.73 20.79 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 74.24 109.248 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.471 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 21.4 mm-40 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 73.41 110.271 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 1' ' ' ALA . . . . . 0.411 ' N ' ' HG3' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.261 -0.644 . . . . 73.22 109.261 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 56.51 101.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 75.11 109.34 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 10.2 mt-10 -42.36 155.07 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 73.55 110.255 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.92 36.51 61.08 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.523 1.14 . . . . 71.33 111.058 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -116.97 171.38 7.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.3 109.313 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 t -135.48 140.97 43.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 74.41 109.374 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 7' ' ' TYR . . . . . 0.445 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 8.1 m-85 -128.38 121.82 30.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 72.1 111.015 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 8' ' ' LYS . . . . . 0.404 ' CD ' HG22 ' B' ' 15' ' ' VAL . 1.5 tttt -115.62 132.45 56.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 74.13 109.379 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 50.6 t -75.48 148.81 38.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.479 1.112 . . . . 71.5 108.331 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 10' ' ' GLU . . . . . 0.434 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 1.6 mm-40 -103.61 33.27 3.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 75.03 110.326 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.431 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -138.07 -64.35 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.085 . . . . 64.32 109.349 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -89.45 -46.09 8.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.123 . . . . 75.11 108.292 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.06 27.5 4.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.123 . . . . 73.52 111.008 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -71.35 120.12 16.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 0.728 . . . . 74.21 110.286 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 15' ' ' VAL . . . . . 0.404 HG22 ' CD ' ' B' ' 8' ' ' LYS . 39.4 t -110.36 121.09 62.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 70.13 109.361 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.6 m -125.88 149.57 30.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.512 1.133 . . . . 75.54 109.285 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.77 120.11 40.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 64.35 109.367 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 58.5 t -68.84 122.26 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 73.4 109.314 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 19' ' ' LEU . . . . . 0.464 ' CD1' ' HB2' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -103.88 -50.3 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 72.25 109.293 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 20' ' ' GLU . . . . . 0.402 ' CB ' ' HB ' ' A' ' 15' ' ' VAL . 3.0 tt0 -115.61 99.91 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 73.41 110.321 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . 0.425 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 62.1 tt0 -46.24 153.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.4 1.063 . . . . 75.41 110.217 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 22' ' ' GLY . . . . . 0.425 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -162.35 139.92 6.24 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.557 1.16 . . . . 74.42 111.01 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -70.54 61.82 0.87 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.992 -0.843 . . . . 43.52 110.992 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -154.19 176.6 31.99 Favored Glycine 0 CA--C 1.53 0.997 0 N-CA-C 111.005 -0.838 . . . . 75.11 111.005 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 25' ' ' THR . . . . . 0.422 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 8.7 m -125.45 160.77 28.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 71.11 110.376 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -108.06 80.18 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 75.45 109.303 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.3 t -73.11 106.75 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 75.43 109.317 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 28' ' ' CYS . . . . . 0.408 ' HB2' ' CE ' ' B' ' 33' ' ' MET . 10.6 t -117.22 136.16 53.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 70.13 108.344 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 29' ' ' CYS . . . . . 0.431 ' CB ' HD13 ' B' ' 11' ' ' LEU . 67.2 m 61.39 29.13 18.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.433 1.083 . . . . 74.13 108.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.71 26.08 73.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.498 1.123 . . . . 61.35 111.023 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -140.57 125.44 18.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 72.13 110.265 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 32' ' ' ASP . . . . . 0.406 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.0 OUTLIER -59.07 112.06 1.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 75.34 109.247 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 33' ' ' MET . . . . . 0.408 ' CE ' ' HB2' ' B' ' 28' ' ' CYS . 7.0 ttm -45.49 145.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 74.04 110.941 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.445 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.4 m -93.79 160.66 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 74.22 109.319 179.905 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.71 152.77 20.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 75.42 109.334 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 74.14 110.282 179.965 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.2 m120 67.18 130.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 57.8 mt-10 -46.07 167.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.28 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.56 44.07 93.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.446 1.091 . . . . 0.0 110.977 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.3 168.14 19.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 0.774 . . . . 0.0 109.268 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -134.0 146.04 32.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.61 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 14.2 m-85 -129.76 120.55 25.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.19 133.31 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.32 138.96 36.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 108.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -94.67 29.59 2.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.92 -65.59 0.74 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.539 1.149 . . . . 0.0 109.263 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.7 p -88.68 -43.89 10.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 108.308 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.25 29.74 4.71 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.535 1.147 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -78.12 124.77 28.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 11.7 t -110.4 127.05 67.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.477 ' CG1' HG22 ' B' ' 18' ' ' VAL . 1.7 m -133.74 135.46 55.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.5 tmtt? -96.28 115.15 26.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 65.4 t -61.78 123.82 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.433 HD23 ' CG1' ' B' ' 15' ' ' VAL . 1.1 pp -100.22 -33.6 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 -138.23 93.96 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -43.31 163.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -164.48 162.3 35.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.02 60.63 4.83 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -158.96 178.25 35.21 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.425 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 3.7 m -126.47 160.37 30.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 0.722 . . . . 0.0 110.396 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mt -104.99 80.6 1.64 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 87.4 t -74.57 106.5 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.409 ' HA ' ' O ' ' B' ' 25' ' ' THR . 20.3 t -120.19 136.22 54.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 108.35 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 65.7 m 61.54 29.93 18.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 108.304 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.05 25.76 72.2 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -141.76 124.15 15.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -59.78 111.9 1.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.264 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.21 147.62 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.7 m -97.7 161.52 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.61 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -89.78 148.89 22.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 15.1 mm-40 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.979 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 m-20 -174.06 112.9 0.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 78.8 mt-10 -42.09 151.64 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.345 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.61 32.92 75.31 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.991 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -114.35 167.42 10.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 0.759 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.409 HG12 ' CG ' ' B' ' 36' ' ' GLN . 2.8 t -135.95 133.61 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.457 ' CG ' HD13 ' B' ' 26' ' ' LEU . 8.5 m-85 -122.66 122.72 39.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.82 135.72 53.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.1 t -80.75 141.62 34.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 108.27 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -98.47 28.96 3.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.265 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -130.59 -65.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.329 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.6 p -88.66 -47.63 8.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 108.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 112.6 29.09 3.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.471 1.107 . . . . 0.0 111.027 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 8.3 tt0 -77.89 122.2 25.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 0.743 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.433 ' CG1' HD23 ' A' ' 19' ' ' LEU . 3.1 t -113.3 127.78 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.4 m -133.54 136.04 55.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.62 112.63 24.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.477 HG22 ' CG1' ' A' ' 16' ' ' VAL . 92.6 t -68.8 125.94 27.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.5 ' C ' ' CD2' ' B' ' 19' ' ' LEU . 0.0 OUTLIER -113.19 -9.25 13.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.443 ' N ' HD21 ' B' ' 19' ' ' LEU . 3.0 tt0 -149.07 101.51 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 25.1 pt-20 -62.77 156.61 23.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.52 -103.71 0.79 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -177.37 45.95 0.1 OUTLIER Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.82 -167.39 17.21 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.409 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 4.5 m -125.81 167.13 15.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.457 HD13 ' CG ' ' B' ' 7' ' ' TYR . 2.0 mt -108.86 78.73 1.16 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 85.7 t -72.56 106.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.425 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -118.97 136.47 54.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 108.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 67.7 m 60.38 33.25 20.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 108.354 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.38 22.5 65.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 111.035 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -137.96 125.53 22.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 0.733 . . . . 0.0 110.293 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -58.27 116.88 3.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -50.29 148.53 3.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.422 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.5 m -95.28 161.64 2.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.47 149.86 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.409 ' CG ' HG12 ' B' ' 6' ' ' VAL . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.504 ' CB ' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.333 -0.617 . . . . 73.03 109.333 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.409 ' O ' ' OD1' ' A' ' 5' ' ' ASP . 4.1 m-20 53.87 95.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 72.1 109.342 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.8 mt-10 -40.16 159.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.131 . . . . 74.33 110.355 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.55 39.38 95.52 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.48 1.113 . . . . 73.25 111.006 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.409 ' OD1' ' O ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -120.24 168.91 10.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 0.761 . . . . 74.22 109.336 179.948 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.412 HG11 ' CG ' ' A' ' 36' ' ' GLN . 2.7 t -130.65 145.44 35.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 71.41 109.314 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.504 ' OH ' ' CB ' ' A' ' 1' ' ' ALA . 10.7 m-85 -131.65 122.86 26.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 111.022 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.449 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -117.1 133.03 56.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 72.31 109.302 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.406 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 44.0 t -78.16 139.36 38.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 74.32 108.348 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.418 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.2 mm-40 -96.01 30.21 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 72.42 110.294 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.401 ' HB3' ' SG ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.93 -66.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 75.32 109.282 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.4 p -88.12 -49.99 6.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 75.44 108.313 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.69 32.91 1.81 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.501 1.126 . . . . 70.12 111.011 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.7 tt0 -79.77 120.4 23.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 74.03 110.366 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.497 HG11 ' CD1' ' B' ' 19' ' ' LEU . 54.3 t -109.48 124.04 65.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 73.32 109.26 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.6 m -135.73 140.12 44.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 74.35 109.287 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.459 ' N ' HD13 ' B' ' 19' ' ' LEU . 0.5 OUTLIER -100.0 120.58 40.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 73.53 109.315 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 72.1 t -67.82 123.42 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 74.34 109.304 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.417 HD21 ' CG1' ' B' ' 15' ' ' VAL . 0.7 OUTLIER -93.47 -39.32 10.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 71.2 109.261 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.522 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 7.1 pt-20 -142.82 108.91 5.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 71.45 110.294 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 22' ' ' GLY . 21.8 tt0 -57.2 160.83 3.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 75.12 110.335 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.527 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -136.49 -114.3 1.33 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.54 1.15 . . . . 50.14 110.958 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -160.74 49.69 0.37 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.017 -0.833 . . . . 51.41 111.017 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -161.31 -173.71 30.28 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.995 -0.842 . . . . 72.14 110.995 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.457 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 6.0 m -125.15 155.08 40.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.768 . . . . 63.52 110.43 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.472 ' CD2' ' HE1' ' B' ' 33' ' ' MET . 3.2 mt -95.76 77.46 3.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.573 1.171 . . . . 74.04 109.363 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.6 t -73.55 105.77 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 74.13 109.335 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.444 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.1 t -117.46 138.11 52.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 74.14 108.312 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.401 ' SG ' ' HB3' ' A' ' 11' ' ' LEU . 69.1 m 61.08 27.89 17.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 63.25 108.302 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 68.23 28.36 73.35 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.511 1.132 . . . . 72.02 110.929 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 12.7 tt0 -143.44 126.11 16.0 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.501 0.766 . . . . 62.13 110.319 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.31 110.37 1.23 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 65.31 109.322 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.454 ' HE2' ' CD2' ' B' ' 26' ' ' LEU . 0.0 OUTLIER -43.92 146.43 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 75.42 110.939 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.447 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.2 m -93.35 160.25 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.33 109.294 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.479 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -93.49 155.24 17.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 74.42 109.278 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.449 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 23.2 mm-40 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 74.24 110.264 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.28 -0.637 . . . . 75.53 109.28 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -108.21 142.87 37.81 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 70.42 109.387 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 91.3 mt-10 -47.55 157.5 0.23 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 74.15 110.365 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.18 37.31 92.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.559 1.162 . . . . 74.42 110.967 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -118.39 166.96 12.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 0.778 . . . . 61.42 109.376 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 8.3 t -135.08 140.89 44.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 71.25 109.31 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.435 ' CG ' HD13 ' B' ' 26' ' ' LEU . 10.3 m-85 -126.98 123.29 36.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.604 1.19 . . . . 74.5 110.987 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.502 ' CD ' HG22 ' B' ' 15' ' ' VAL . 0.5 OUTLIER -117.57 133.88 55.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 74.52 109.343 179.936 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 45.4 t -77.46 151.07 34.85 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.45 1.094 . . . . 74.4 108.283 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -105.86 29.26 6.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 74.52 110.333 179.925 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -133.82 -69.81 0.53 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 74.32 109.29 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -81.01 -51.53 8.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 61.53 108.296 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.56 27.0 3.46 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.498 1.124 . . . . 63.25 111.011 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tt0 -77.56 129.74 36.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 70.42 110.33 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.502 HG22 ' CD ' ' B' ' 8' ' ' LYS . 8.1 t -119.05 131.94 70.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 75.13 109.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -134.72 143.83 36.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 71.21 109.309 -179.924 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.24 121.31 38.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 75.11 109.353 179.909 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 97.5 t -67.45 117.25 8.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.15 . . . . 75.12 109.358 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.497 ' CD1' HG11 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -86.86 -63.79 1.25 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 72.22 109.315 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -127.51 121.87 31.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 70.15 110.305 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -56.57 163.82 1.66 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 75.41 110.34 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.75 -62.78 0.03 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 71.13 110.949 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 134.79 55.5 0.07 OUTLIER Glycine 0 CA--C 1.529 0.937 0 N-CA-C 111.033 -0.827 . . . . 72.35 111.033 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . 0.407 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.87 -168.35 23.65 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 110.955 -0.858 . . . . 74.44 110.955 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.444 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 15.6 m -126.93 158.02 37.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 65.32 110.372 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.454 ' CD2' ' HE2' ' A' ' 33' ' ' MET . 6.1 mt -102.71 76.36 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.097 . . . . 72.2 109.28 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 95.6 t -69.0 105.61 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.133 . . . . 73.32 109.305 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.457 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.7 t -120.25 133.75 55.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 62.01 108.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 63.9 m 63.39 30.94 15.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 65.25 108.295 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.61 22.8 70.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.549 1.156 . . . . 74.41 111.043 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -139.62 123.48 17.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 74.31 110.355 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -56.95 114.93 2.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 73.15 109.296 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.472 ' HE1' ' CD2' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -47.92 150.6 1.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.174 . . . . 71.35 111.042 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.403 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.5 m -97.7 161.51 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 72.25 109.351 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.457 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.5 OUTLIER -97.76 147.73 24.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 74.13 109.28 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.457 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 24.4 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 74.43 110.241 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.242 -0.651 . . . . 74.14 109.242 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -101.51 139.21 37.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.544 1.153 . . . . 75.33 109.331 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 -60.03 141.17 56.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 73.24 110.306 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.95 25.79 51.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.446 1.091 . . . . 74.11 110.966 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -112.88 131.32 55.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 0.805 . . . . 75.1 109.293 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.456 ' CG1' ' HB2' ' A' ' 36' ' ' GLN . 2.6 t -89.92 154.49 3.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 73.3 109.317 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.559 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 16.4 m-85 -142.2 127.85 19.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 64.22 110.979 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.45 ' NZ ' ' NE2' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -122.54 133.83 54.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 72.3 109.254 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.8 t -76.41 137.16 39.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 75.13 108.287 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -94.2 26.89 3.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 75.3 110.298 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -126.96 -65.19 0.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 75.25 109.263 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 p -90.2 -47.18 7.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.415 1.072 . . . . 71.43 108.283 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.36 24.72 4.02 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 74.22 111.022 -179.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.502 ' OE1' ' CD2' ' B' ' 26' ' ' LEU . 5.9 tt0 -69.06 112.48 5.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.454 0.738 . . . . 75.43 110.284 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.464 ' CG1' HD23 ' B' ' 19' ' ' LEU . 3.5 t -102.97 125.73 57.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.483 1.115 . . . . 73.21 109.329 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.4 m -135.41 167.9 24.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 73.53 109.312 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.45 ' CE ' HG23 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -129.82 118.51 21.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 75.33 109.304 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 18.5 t -68.08 124.06 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.161 . . . . 71.34 109.26 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.467 ' CD1' ' HG3' ' A' ' 20' ' ' GLU . 1.0 OUTLIER -107.41 -37.44 6.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 73.51 109.273 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.467 ' HG3' ' CD1' ' A' ' 19' ' ' LEU . 23.3 mt-10 -134.03 91.35 2.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 74.0 110.333 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -48.32 163.15 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 74.3 110.218 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.44 -104.68 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.542 1.151 . . . . 60.22 110.994 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -171.56 48.36 0.18 Allowed Glycine 0 CA--C 1.53 1.029 0 N-CA-C 111.044 -0.822 . . . . 64.2 111.044 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -170.89 30.17 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.97 -0.852 . . . . 72.25 110.97 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 22.1 m -123.99 144.4 49.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 0.795 . . . . 74.51 110.47 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.474 ' CD2' ' HE3' ' B' ' 33' ' ' MET . 4.1 mt -81.74 79.28 8.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 63.4 109.315 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 52.8 t -72.96 105.99 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 74.52 109.245 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' O ' ' B' ' 25' ' ' THR . 8.8 t -117.07 132.66 56.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 54.14 108.278 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.9 m 64.26 30.31 13.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 1.094 . . . . 62.54 108.271 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.81 19.03 71.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.521 1.138 . . . . 73.31 111.037 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -133.3 126.92 32.5 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 0.752 . . . . 71.41 110.319 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 5.6 p-10 -61.46 107.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.417 1.073 . . . . 72.53 109.302 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 144.99 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 75.11 111.067 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.8 m -88.07 161.08 2.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 72.45 109.306 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.559 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.52 148.65 22.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 75.04 109.31 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.456 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 15.2 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.13 110.291 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.453 ' CB ' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.24 -0.652 . . . . 74.53 109.24 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.432 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.8 p-10 -126.77 147.0 50.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 72.03 109.332 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -48.92 137.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 73.55 110.35 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.73 22.03 41.09 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.457 1.098 . . . . 60.42 111.018 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.432 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 1.4 m-20 -100.29 166.41 10.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.644 0.849 . . . . 73.32 109.271 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.3 t -130.5 126.72 61.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.35 109.285 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.453 ' OH ' ' CB ' ' B' ' 1' ' ' ALA . 14.6 m-85 -115.31 118.37 33.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 74.43 111.043 179.918 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.453 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.57 137.7 51.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 74.22 109.284 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 31.1 t -81.87 139.92 34.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.577 1.173 . . . . 74.24 108.331 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.97 11.84 32.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 74.34 110.283 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.518 ' CD2' ' SG ' ' B' ' 29' ' ' CYS . 2.9 tp -108.4 -70.64 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 70.25 109.236 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.0 p -87.84 -42.75 12.33 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.573 1.17 . . . . 71.41 108.298 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.07 19.91 6.58 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.489 1.118 . . . . 65.33 111.029 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -65.85 113.95 4.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 0.753 . . . . 71.53 110.23 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.453 HG22 ' CG ' ' B' ' 8' ' ' LYS . 5.4 t -105.11 133.58 48.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 73.34 109.305 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -140.78 142.21 30.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 65.12 109.321 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.77 119.51 36.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 72.45 109.229 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.435 HG23 ' CD2' ' B' ' 7' ' ' TYR . 5.6 t -78.58 120.8 30.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 64.5 109.301 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.464 HD23 ' CG1' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -100.09 -38.5 8.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 74.42 109.276 -179.919 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -127.46 101.36 6.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 64.42 110.266 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 21.9 pt-20 -49.72 165.85 0.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 72.04 110.29 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -163.09 153.65 24.27 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.419 1.074 . . . . 60.03 110.986 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -79.11 60.02 4.25 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 111.034 -0.827 . . . . 65.11 111.034 179.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.5 179.8 34.84 Favored Glycine 0 CA--C 1.531 1.062 0 N-CA-C 111.01 -0.836 . . . . 52.4 111.01 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.414 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 3.3 m -121.56 165.12 16.16 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.551 0.795 . . . . 71.42 110.46 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.502 ' CD2' ' OE1' ' A' ' 14' ' ' GLN . 18.5 mt -107.37 76.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 75.44 109.286 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 69.5 t -71.51 105.47 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 73.23 109.287 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.411 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 47.5 t -111.87 130.32 55.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 70.22 108.295 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.518 ' SG ' ' CD2' ' B' ' 11' ' ' LEU . 27.7 p 43.76 54.2 5.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 75.42 108.183 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.51 45.06 46.63 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.469 1.106 . . . . 73.11 110.985 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -156.72 111.26 2.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 73.32 110.292 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.61 123.44 18.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 74.23 109.281 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.474 ' HE3' ' CD2' ' A' ' 26' ' ' LEU . 6.2 ttm -58.89 150.2 24.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 62.54 110.956 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.402 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.2 m -104.32 162.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 75.43 109.297 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.59 147.57 23.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 75.11 109.359 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.426 ' OE1' ' NZ ' ' B' ' 8' ' ' LYS . 15.3 mm-40 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 75.41 110.287 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.451 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.33 -0.618 . . . . 72.1 109.33 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.7 m120 58.44 98.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 74.34 109.288 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.0 mt-10 -45.09 152.84 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 72.2 110.301 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 64.21 38.34 95.79 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.437 1.086 . . . . 35.42 110.992 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 1.0 OUTLIER -118.71 160.12 22.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 0.804 . . . . 72.33 109.253 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 15.6 t -129.46 134.92 62.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 71.33 109.286 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.479 ' CE2' ' NZ ' ' A' ' 35' ' ' LYS . 15.0 m-85 -123.31 122.77 39.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 71.21 110.998 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.465 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 7.3 tptp -114.04 134.04 55.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.413 1.071 . . . . 72.24 109.286 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.3 t -76.67 148.17 37.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.565 1.165 . . . . 73.31 108.276 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.431 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 2.2 mm-40 -103.36 29.41 5.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.438 1.087 . . . . 52.35 110.352 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -133.1 -68.12 0.6 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 73.25 109.242 -179.893 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.9 p -84.5 -50.0 8.12 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 71.01 108.296 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.465 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 113.18 33.24 2.01 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 65.21 110.951 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -78.82 122.36 25.97 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 0.75 . . . . 72.14 110.206 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 20.5 t -107.93 114.89 47.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 73.34 109.331 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 m -119.51 150.07 22.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 75.52 109.331 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.437 ' O ' ' HG3' ' A' ' 17' ' ' LYS . 0.0 OUTLIER -114.71 114.46 25.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 75.23 109.283 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 62.4 t -65.71 120.46 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 75.45 109.325 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.472 HD23 ' CA ' ' B' ' 16' ' ' VAL . 0.8 OUTLIER -92.93 -38.53 11.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.558 1.161 . . . . 74.53 109.328 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.451 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 11.0 pt-20 -146.86 116.3 7.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.503 1.127 . . . . 75.24 110.325 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.445 ' CG ' ' N ' ' A' ' 22' ' ' GLY . 17.4 tt0 -58.05 156.06 10.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 71.43 110.342 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.445 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -128.37 -72.53 0.16 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.505 1.128 . . . . 72.52 110.894 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 150.89 52.98 0.01 OUTLIER Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.068 -0.813 . . . . 54.22 111.068 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.63 -168.77 27.26 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.989 -0.844 . . . . 65.44 110.989 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.4 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.2 m -123.56 164.21 19.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 75.32 110.378 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.466 ' CD2' ' HE2' ' B' ' 33' ' ' MET . 3.8 mt -109.92 77.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 74.13 109.305 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.3 t -73.09 106.05 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 72.34 109.259 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' B' ' 25' ' ' THR . 13.9 t -119.54 135.44 54.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 74.32 108.325 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 95.0 m 60.04 32.06 20.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 71.25 108.329 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.32 23.78 70.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.561 1.163 . . . . 54.23 110.968 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -139.49 124.67 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 73.41 110.241 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -61.76 114.69 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 71.44 109.31 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.467 ' HE2' ' CD2' ' B' ' 26' ' ' LEU . 7.9 ttm -45.5 141.86 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 72.32 110.984 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.1 m -92.57 160.18 2.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 75.41 109.251 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.479 ' NZ ' ' CE2' ' A' ' 7' ' ' TYR . 2.2 mttm -88.14 156.99 18.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 73.22 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 34.7 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 73.31 110.301 179.936 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.34 -0.615 . . . . 64.11 109.34 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 p30 -128.13 152.81 47.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 72.41 109.264 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 75.3 mt-10 -46.84 157.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.33 110.292 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.35 35.73 76.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.534 1.146 . . . . 71.13 111.03 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.76 165.55 12.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.538 0.787 . . . . 73.42 109.3 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.433 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 4.4 t -131.64 132.67 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 73.23 109.3 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.53 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 11.4 m-85 -123.83 118.1 26.37 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.541 1.151 . . . . 71.34 111.039 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.451 ' CD ' ' O ' ' B' ' 9' ' ' CYS . 0.0 OUTLIER -116.89 135.01 54.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 74.43 109.28 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.451 ' O ' ' CD ' ' B' ' 8' ' ' LYS . 52.4 t -75.84 145.51 40.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 74.14 108.383 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.41 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 2.5 mm-40 -97.24 32.7 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 74.05 110.285 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.465 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 10.2 tp -141.79 -80.73 0.23 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 74.35 109.281 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.0 p -66.93 -44.44 80.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 72.4 108.291 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 104.66 29.48 5.29 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 74.3 110.999 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.451 ' OE1' ' N ' ' A' ' 1' ' ' ALA . 10.2 tt0 -79.6 115.1 19.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.417 0.716 . . . . 73.33 110.309 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.451 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 2.5 t -109.53 126.78 66.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 75.32 109.35 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.472 ' CA ' HD23 ' A' ' 19' ' ' LEU . 2.9 m -132.33 136.08 56.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 73.13 109.26 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 9.2 tmtt? -95.44 113.36 25.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 73.14 109.318 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 73.3 t -67.82 122.95 20.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.089 . . . . 73.23 109.291 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -99.87 -39.64 8.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 72.22 109.329 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -124.09 123.44 40.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 1.089 . . . . 74.45 110.238 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 53.1 tt0 -77.03 147.95 36.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 63.21 110.276 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -125.14 -83.76 0.55 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.495 1.122 . . . . 73.44 111.027 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.97 45.86 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.05 -0.82 . . . . 63.34 111.05 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.91 -167.09 14.29 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.054 -0.818 . . . . 52.42 111.054 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.406 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 0.8 OUTLIER -124.2 162.7 23.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 0.771 . . . . 70.24 110.385 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.467 ' CD2' ' HE2' ' A' ' 33' ' ' MET . 9.8 mt -106.4 73.12 0.95 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 75.03 109.29 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 62.3 t -66.12 105.03 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 74.24 109.306 -179.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 25' ' ' THR . 25.3 t -119.96 133.25 55.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 74.3 108.363 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.465 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 84.8 m 61.73 30.84 18.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 1.113 . . . . 75.15 108.359 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.59 23.57 73.79 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.558 1.161 . . . . 75.41 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -141.19 127.44 19.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 0.806 . . . . 72.22 110.319 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.454 ' OD1' ' C ' ' B' ' 32' ' ' ASP . 19.8 t0 -61.11 111.26 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 75.33 109.301 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.466 ' HE2' ' CD2' ' A' ' 26' ' ' LEU . 0.1 OUTLIER -41.84 153.3 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.605 1.191 . . . . 74.42 111.014 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.419 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.0 OUTLIER -99.0 157.97 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 73.4 109.331 179.925 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.53 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -91.85 154.62 18.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 74.54 109.362 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.433 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 19.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 75.42 110.287 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.409 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.298 -0.63 . . . . 71.24 109.298 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.408 ' O ' ' OD2' ' A' ' 5' ' ' ASP . 3.6 m-20 173.33 114.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 55.12 109.317 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.9 mt-10 -38.45 156.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 74.3 110.335 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.55 38.81 93.66 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.492 1.12 . . . . 52.4 111.017 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.408 ' OD2' ' O ' ' A' ' 2' ' ' ASN . 0.5 OUTLIER -128.83 161.1 30.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 0.803 . . . . 73.11 109.338 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.417 HG13 ' CG ' ' A' ' 36' ' ' GLN . 2.2 t -131.9 146.64 33.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 74.21 109.346 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.491 ' CZ ' ' HE2' ' A' ' 35' ' ' LYS . 15.1 m-85 -130.78 123.29 28.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 75.44 110.999 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.471 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.04 130.39 56.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 75.51 109.293 -179.948 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.415 ' HA ' ' HG3' ' A' ' 33' ' ' MET . 48.0 t -76.01 137.74 40.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 73.31 108.274 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -94.41 30.11 2.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.584 1.177 . . . . 70.12 110.289 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.82 -65.02 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 73.51 109.326 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.06 -47.18 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 72.02 108.258 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.05 30.71 3.09 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.477 1.111 . . . . 73.13 110.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.1 tt0 -78.47 120.86 23.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 0.818 . . . . 73.44 110.306 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.471 HG22 ' CG ' ' A' ' 8' ' ' LYS . 86.9 t -107.66 120.76 59.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 73.1 109.239 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.3 m -129.45 134.42 63.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 71.21 109.298 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.469 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 14.1 tmtt? -97.22 121.07 38.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.539 1.149 . . . . 75.43 109.348 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.77 123.82 16.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 65.24 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.5 tp -88.66 -51.41 5.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 74.25 109.347 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.507 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 5.3 pt-20 -142.89 115.2 8.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 74.34 110.241 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.409 ' CG ' ' N ' ' A' ' 1' ' ' ALA . 7.0 tm-20 -53.07 147.58 9.34 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.432 1.083 . . . . 72.23 110.27 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.65 -60.52 0.16 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.491 1.119 . . . . 73.21 111.024 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 138.62 59.86 0.05 OUTLIER Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.934 -0.866 . . . . 63.23 110.934 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -167.2 -170.48 32.11 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.027 -0.829 . . . . 64.5 111.027 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.484 ' CG2' ' OD1' ' A' ' 32' ' ' ASP . 16.3 m -124.01 168.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 0.772 . . . . 75.41 110.429 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.0 mt -116.54 77.32 1.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 75.04 109.271 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 57.5 t -76.23 106.42 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 71.42 109.274 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.452 ' HA ' ' O ' ' B' ' 25' ' ' THR . 29.4 t -119.29 137.78 53.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 73.11 108.285 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 64.6 m 64.3 24.32 13.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.133 . . . . 63.45 108.309 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.55 23.93 77.44 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.469 1.106 . . . . 75.01 110.998 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.78 128.4 23.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 0.734 . . . . 74.54 110.35 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.484 ' OD1' ' CG2' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.04 112.24 2.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 75.01 109.329 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.415 ' HG3' ' HA ' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -45.01 145.36 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 65.12 110.954 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.416 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.1 m -93.06 159.2 2.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 75.35 109.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.491 ' HE2' ' CZ ' ' A' ' 7' ' ' TYR . 12.6 mttt -91.4 150.69 21.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 74.41 109.252 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.417 ' CG ' HG13 ' A' ' 6' ' ' VAL . 13.6 mm-40 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 71.33 110.29 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.465 ' CB ' HG13 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.271 -0.641 . . . . 72.43 109.271 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.409 ' O ' ' O ' ' B' ' 3' ' ' GLU . 5.0 m120 44.15 34.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 73.35 109.276 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' B' ' 19' ' ' LEU . 29.1 tt0 59.6 149.61 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 71.34 110.363 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.26 -26.47 7.85 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.446 1.091 . . . . 55.13 111.026 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -66.81 168.93 8.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 0.779 . . . . 74.21 109.335 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -137.94 143.29 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 75.04 109.314 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.52 ' CZ ' ' HD3' ' B' ' 35' ' ' LYS . 13.2 m-85 -124.62 130.22 52.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 70.44 111.042 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.421 ' HD2' ' N ' ' B' ' 9' ' ' CYS . 10.2 tptp -123.19 133.05 54.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 75.12 109.247 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.421 ' N ' ' HD2' ' B' ' 8' ' ' LYS . 54.1 t -72.89 161.24 30.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 75.13 108.331 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.466 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 4.2 mm-40 -112.15 28.94 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.11 . . . . 70.43 110.376 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 6.4 tp -141.62 -78.51 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 75.13 109.286 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.8 p -67.86 -40.48 83.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 71.24 108.312 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . 0.417 ' HA2' ' CE ' ' B' ' 8' ' ' LYS . . . 95.99 33.14 6.45 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.456 1.098 . . . . 70.34 110.967 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 tt0 -81.49 124.95 29.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 72.12 110.292 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.507 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 6.9 t -111.51 128.19 68.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 74.12 109.295 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.72 137.24 54.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 74.13 109.262 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.442 ' CE ' HD21 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -94.4 123.63 37.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 71.55 109.286 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.465 HG13 ' CB ' ' B' ' 1' ' ' ALA . 41.8 t -72.0 121.11 21.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 74.34 109.28 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.469 ' CD1' ' HB2' ' A' ' 17' ' ' LYS . 66.2 mt -92.62 -46.42 7.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 75.13 109.24 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -141.76 103.34 4.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.079 . . . . 73.23 110.371 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.43 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 53.8 tt0 -56.55 154.62 8.41 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.125 . . . . 73.44 110.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -122.6 -96.54 1.32 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.447 1.092 . . . . 62.21 111.038 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -175.78 52.86 0.12 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.051 -0.82 . . . . 62.11 111.051 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.99 -165.42 22.26 Favored Glycine 0 CA--C 1.529 0.958 0 N-CA-C 110.976 -0.85 . . . . 70.14 110.976 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.452 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 15.1 m -125.13 157.74 35.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 0.756 . . . . 74.11 110.426 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.464 HD12 ' CD2' ' B' ' 7' ' ' TYR . 4.4 mt -97.18 75.05 2.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 74.2 109.327 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 86.6 t -64.72 105.61 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 74.34 109.341 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 25' ' ' THR . 29.6 t -120.22 129.84 54.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 75.33 108.276 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 64.0 m 62.49 32.7 16.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 73.11 108.347 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.66 21.1 70.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.474 1.109 . . . . 74.44 111.003 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -139.5 122.95 17.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 75.01 110.341 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.24 112.71 1.64 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 73.53 109.403 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.409 ' HG2' ' N ' ' B' ' 8' ' ' LYS . 8.9 ttm -43.64 140.69 1.72 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 75.23 110.986 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.466 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -85.25 159.58 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 72.23 109.307 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.52 ' HD3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -95.35 149.18 21.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 74.4 109.3 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 24.5 mm-40 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.399 1.062 . . . . 63.01 110.251 -179.962 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.416 ' N ' ' HB2' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.28 -0.637 . . . . 64.15 109.28 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.411 ' O ' ' C ' ' A' ' 3' ' ' GLU . 2.0 m120 41.14 90.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.423 1.077 . . . . 71.34 109.22 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.411 ' C ' ' O ' ' A' ' 2' ' ' ASN . 48.9 mt-10 -37.93 151.84 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.426 1.079 . . . . 74.21 110.365 179.906 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.94 27.42 31.57 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.436 1.085 . . . . 71.53 111.061 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.21 177.64 4.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 73.11 109.249 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.423 HG11 ' CG ' ' A' ' 36' ' ' GLN . 2.7 t -138.64 146.44 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 74.24 109.273 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.659 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 12.7 m-85 -127.95 121.01 28.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 75.53 111.036 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.449 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -116.11 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 73.02 109.257 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.0 t -78.79 128.73 33.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 63.34 108.345 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -88.84 38.92 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 74.22 110.294 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.46 ' CD1' ' HB3' ' A' ' 29' ' ' CYS . 5.2 mt -140.76 -62.22 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 73.45 109.338 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -92.2 -49.04 6.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.466 1.104 . . . . 73.03 108.264 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.31 31.72 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.433 1.083 . . . . 70.12 111.067 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -80.25 115.0 19.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 72.15 110.254 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.433 HG22 ' CG ' ' A' ' 8' ' ' LYS . 5.3 t -108.32 126.79 65.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 74.35 109.314 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.0 m -131.41 154.58 40.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.161 . . . . 75.01 109.255 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -107.92 122.93 47.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 72.34 109.356 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 84.1 t -72.54 118.75 18.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 65.11 109.325 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 mp -98.16 -50.83 4.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 74.22 109.279 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -127.77 102.44 6.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 74.25 110.309 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.416 ' HB2' ' N ' ' A' ' 1' ' ' ALA . 0.5 OUTLIER -51.28 158.44 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 71.13 110.264 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.44 -63.21 0.09 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.574 1.171 . . . . 63.32 110.999 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 140.93 -11.91 2.86 Favored Glycine 0 CA--C 1.531 1.064 0 N-CA-C 110.999 -0.84 . . . . 75.24 110.999 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.53 -167.22 40.58 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.999 -0.84 . . . . 74.22 110.999 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.423 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.2 m -129.04 146.22 51.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 0.798 . . . . 75.1 110.427 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.404 HD12 ' CG ' ' A' ' 7' ' ' TYR . 8.0 mt -87.51 93.09 9.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 74.32 109.261 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 54.1 t -83.45 107.34 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 64.15 109.368 179.879 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 25' ' ' THR . 24.8 t -124.19 137.56 54.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 65.11 108.334 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.46 ' HB3' ' CD1' ' A' ' 11' ' ' LEU . 55.8 m 65.4 14.16 9.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 74.3 108.273 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 84.75 5.45 86.45 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.127 . . . . 52.3 111.055 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -115.59 163.07 16.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 74.44 110.263 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.36 109.42 20.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.14 . . . . 63.45 109.313 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.425 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 6.4 ttm -44.43 149.58 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 75.14 111.028 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -102.54 158.52 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 62.31 109.291 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.659 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.49 152.26 21.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.23 109.267 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.449 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 24.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 72.24 110.275 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.291 -0.633 . . . . 71.21 109.291 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 37.9 m-20 69.41 129.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 74.31 109.298 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 mt-10 -57.84 156.45 8.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 74.4 110.294 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.73 40.01 65.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 75.14 111.004 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -124.95 166.27 16.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 0.778 . . . . 73.23 109.287 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.461 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 2.9 t -132.1 144.45 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.572 1.17 . . . . 73.5 109.326 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 11.4 m-85 -130.64 124.84 32.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 74.04 111.071 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.41 ' HA ' ' O ' ' B' ' 14' ' ' GLN . 0.0 OUTLIER -122.23 131.29 53.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.615 1.197 . . . . 71.32 109.299 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 41.8 t -72.55 138.19 46.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 65.54 108.299 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.86 35.82 0.85 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 74.12 110.286 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.473 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 8.8 tp -145.26 -78.73 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 74.33 109.254 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.1 p -71.3 -39.49 71.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 73.12 108.247 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.99 31.05 6.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.529 1.143 . . . . 73.25 110.998 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.41 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 7.9 tt0 -74.08 115.04 13.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 0.771 . . . . 71.21 110.351 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.402 HG22 ' CG ' ' B' ' 8' ' ' LYS . 79.7 t -102.31 131.54 50.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 72.41 109.271 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -145.73 136.01 18.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 73.13 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 4.4 tmtm? -95.64 121.42 37.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 63.14 109.315 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 40.6 t -65.84 119.99 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 72.13 109.271 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mt -85.98 -57.16 3.14 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 73.42 109.334 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.497 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -134.36 117.53 16.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 61.13 110.292 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -51.03 164.45 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 74.44 110.255 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.53 -87.83 0.25 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 72.22 110.991 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 168.27 47.74 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.013 -0.835 . . . . 54.1 111.013 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.02 -165.22 26.05 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.983 -0.847 . . . . 54.45 110.983 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 4.9 m -127.6 155.95 43.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 0.776 . . . . 75.01 110.401 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.425 ' CD2' ' HE1' ' A' ' 33' ' ' MET . 1.3 mt -96.24 80.88 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 74.2 109.345 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 94.1 t -74.95 105.75 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 73.12 109.351 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' A' ' 25' ' ' THR . 14.0 t -112.22 131.79 55.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 73.12 108.309 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.473 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 98.6 m 64.49 27.39 13.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 75.44 108.298 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 21.12 78.46 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.528 1.142 . . . . 71.44 111.02 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -134.28 124.62 26.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 0.782 . . . . 64.14 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.5 110.03 1.02 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 71.31 109.302 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -42.79 144.73 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 72.02 110.983 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.0 OUTLIER -91.61 158.05 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 75.13 109.332 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.605 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -89.8 151.6 21.71 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 75.44 109.279 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.461 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 17.6 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 73.1 110.248 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.403 ' O ' ' CG ' ' A' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.281 -0.637 . . . . 72.3 109.281 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.403 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 27.3 m-20 -176.14 116.81 0.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 63.24 109.278 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -43.44 152.71 0.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 71.42 110.321 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.87 34.66 65.73 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.509 1.131 . . . . 74.25 111.065 -179.881 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.427 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.6 OUTLIER -121.64 163.01 19.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 0.754 . . . . 73.34 109.27 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.475 ' CG1' ' HB2' ' A' ' 36' ' ' GLN . 2.5 t -129.85 138.53 53.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 74.14 109.347 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.502 ' CZ ' ' HD3' ' A' ' 35' ' ' LYS . 14.3 m-85 -127.0 123.2 36.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 75.54 110.939 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.434 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -118.65 135.48 54.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 72.54 109.394 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.22 142.33 34.75 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.465 1.103 . . . . 71.34 108.327 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.403 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 2.2 mm-40 -99.28 32.68 2.65 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 70.13 110.287 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -135.46 -67.05 0.55 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 75.44 109.302 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.8 p -86.01 -49.38 7.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 74.02 108.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.92 29.43 2.6 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.488 1.117 . . . . 63.24 111.05 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -75.18 117.11 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 0.782 . . . . 71.11 110.281 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.412 ' CG2' ' HG3' ' A' ' 8' ' ' LYS . 77.5 t -108.33 110.71 33.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 62.34 109.263 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.5 m -121.94 135.51 61.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 54.55 109.281 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -98.85 120.98 40.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 72.5 109.367 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 78.5 t -70.62 124.34 26.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 73.52 109.338 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.403 ' CD2' ' HB2' ' B' ' 17' ' ' LYS . 1.0 OUTLIER -107.03 -36.77 6.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 72.42 109.256 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -126.62 92.01 3.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 71.24 110.342 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -54.63 156.74 3.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 64.11 110.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.93 -94.13 0.41 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.498 1.124 . . . . 73.14 111.033 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 173.14 48.28 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.024 -0.831 . . . . 53.31 111.024 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . 0.423 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.96 -179.19 29.13 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.035 -0.826 . . . . 44.32 111.035 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.41 ' O ' ' SG ' ' B' ' 28' ' ' CYS . 4.1 t -112.5 166.17 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 0.789 . . . . 74.41 110.451 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.5 mt -111.41 73.03 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 73.23 109.29 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 84.6 t -68.94 106.62 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 74.42 109.241 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.418 ' SG ' ' O ' ' B' ' 25' ' ' THR . 12.7 t -121.1 137.36 54.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 74.15 108.323 179.9 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 69.4 m 61.32 24.69 14.76 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.356 1.035 . . . . 64.13 108.266 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.77 25.59 73.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 75.34 110.999 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.28 127.67 19.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 70.05 110.29 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.407 ' OD1' ' OG1' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.09 113.94 3.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 73.35 109.296 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.453 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 7.3 ttm -47.21 141.99 4.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 72.12 111.009 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.403 ' CG1' ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -90.98 157.61 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 74.15 109.316 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.502 ' HD3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.65 153.82 20.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 74.04 109.362 179.915 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.475 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 18.2 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 73.41 110.352 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.343 -0.614 . . . . 74.13 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 m120 69.24 129.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.412 1.07 . . . . 74.15 109.295 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -56.78 160.9 3.13 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 70.31 110.341 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.84 39.05 89.82 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.525 1.141 . . . . 62.34 111.002 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -124.73 170.11 11.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 75.2 109.322 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.414 HG12 ' CG ' ' B' ' 36' ' ' GLN . 4.7 t -135.08 145.89 31.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.163 . . . . 73.44 109.33 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.672 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 10.0 m-85 -129.57 123.44 31.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 73.52 111.044 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.417 ' C ' ' HG3' ' B' ' 33' ' ' MET . 0.5 OUTLIER -116.46 130.85 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 73.51 109.289 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.409 ' HA ' ' HG3' ' B' ' 33' ' ' MET . 54.0 t -73.95 153.19 39.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 62.42 108.3 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -106.56 32.99 4.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 74.24 110.308 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -139.85 -70.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.466 1.104 . . . . 75.33 109.241 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.2 p -81.07 -46.56 14.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.148 . . . . 74.22 108.357 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.62 33.01 3.44 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.528 1.143 . . . . 73.52 111.013 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.9 tt0 -79.01 129.07 34.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 63.05 110.329 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . . . . . . . . . 81.7 t -114.16 122.78 68.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 75.23 109.32 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.5 m -129.56 136.71 58.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 74.03 109.322 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.403 ' HB2' ' CD2' ' A' ' 19' ' ' LEU . 2.5 tmtt? -93.9 121.49 35.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 73.43 109.291 -179.881 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.2 t -70.41 109.65 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 73.33 109.298 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -80.32 -55.58 4.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.429 1.081 . . . . 73.42 109.303 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -128.16 108.62 10.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 73.21 110.242 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -61.81 163.86 6.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 75.14 110.237 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.11 -82.6 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.514 1.134 . . . . 65.03 110.996 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 163.27 56.6 0.02 OUTLIER Glycine 0 CA--C 1.531 1.076 0 N-CA-C 110.986 -0.846 . . . . 72.43 110.986 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.55 -169.18 19.65 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.027 -0.829 . . . . 73.44 111.027 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.418 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 1.5 m -125.94 158.64 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 0.79 . . . . 73.4 110.436 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.453 ' CD2' ' HE1' ' A' ' 33' ' ' MET . 10.3 mt -105.31 76.57 1.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 75.41 109.306 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 51.0 t -70.01 105.69 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 73.31 109.335 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.423 ' SG ' ' HA3' ' A' ' 24' ' ' GLY . 10.8 t -119.13 137.0 53.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 73.25 108.346 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 80.2 m 60.71 26.76 16.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 73.03 108.356 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.17 26.98 73.51 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.424 1.078 . . . . 52.13 111.018 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 32.6 tt0 -142.99 128.88 19.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 0.72 . . . . 75.12 110.337 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.46 117.22 5.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 61.33 109.318 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.417 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.06 149.97 6.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 75.24 110.99 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 1.2 m -98.75 160.88 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 72.14 109.318 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.672 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.2 OUTLIER -95.28 150.49 20.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 74.13 109.299 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.414 ' CG ' HG12 ' B' ' 6' ' ' VAL . 27.9 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 74.22 110.248 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.35 -0.611 . . . . 64.45 109.35 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -121.9 149.09 43.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 74.43 109.268 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -48.29 157.92 0.29 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.423 1.077 . . . . 73.32 110.301 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.415 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 68.55 37.27 85.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.512 1.132 . . . . 61.25 110.999 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -123.42 167.25 14.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 0.786 . . . . 73.1 109.29 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.403 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -131.81 148.66 32.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 73.24 109.265 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.41 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 7.0 m-85 -132.71 126.15 31.86 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 72.55 111.045 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.469 ' CD ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -118.17 134.06 55.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 75.32 109.354 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.5 t -80.54 141.86 34.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 74.05 108.251 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -99.42 34.83 2.09 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.423 1.077 . . . . 71.42 110.328 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -137.52 -63.34 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 75.4 109.266 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.2 p -91.12 -48.39 6.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 74.44 108.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.11 27.8 3.31 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.128 . . . . 63.22 111.007 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -72.74 122.09 20.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 0.779 . . . . 74.22 110.298 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.469 HG22 ' CD ' ' A' ' 8' ' ' LYS . 87.9 t -111.58 112.73 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 75.43 109.339 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -121.47 147.7 25.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 72.14 109.328 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.476 ' HB3' ' CD1' ' B' ' 19' ' ' LEU . 0.0 OUTLIER -107.34 124.9 50.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.522 1.139 . . . . 74.44 109.326 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.412 ' N ' ' HD3' ' A' ' 17' ' ' LYS . 95.2 t -72.0 118.52 17.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 74.23 109.271 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.5 tp -92.61 -53.33 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 74.15 109.333 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -125.1 90.37 3.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 75.43 110.296 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -44.61 163.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 74.41 110.273 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.31 -121.83 1.71 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.44 1.088 . . . . 65.31 110.934 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -153.37 50.23 0.5 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.006 -0.838 . . . . 74.55 111.006 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.34 -177.59 33.57 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.973 -0.851 . . . . 75.41 110.973 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.48 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -117.03 173.2 6.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 0.76 . . . . 73.4 110.367 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' HG21 ' A' ' 25' ' ' THR . 1.9 mt -114.66 78.8 1.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.404 1.065 . . . . 75.15 109.318 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.48 HG23 ' CG2' ' A' ' 25' ' ' THR . 44.2 t -71.89 105.19 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.333 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.402 ' SG ' ' O ' ' B' ' 25' ' ' THR . 19.6 t -117.87 136.15 53.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 72.33 108.29 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 59.9 m 65.21 23.02 12.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 75.13 108.325 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 73.61 22.28 78.58 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.413 1.07 . . . . 54.54 111.026 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -138.63 128.43 25.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 0.77 . . . . 73.45 110.275 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.401 ' OD1' ' OG1' ' A' ' 25' ' ' THR . 0.0 OUTLIER -59.54 114.72 2.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 64.11 109.292 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.8 ttm -49.32 150.93 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 72.45 110.976 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 2.8 m -98.59 164.4 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 65.31 109.321 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.419 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -95.99 151.72 19.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 74.04 109.254 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.419 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 23.3 mm-40 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.169 . . . . 72.21 110.257 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.435 ' C ' ' CG ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.286 -0.635 . . . . 65.02 109.286 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.435 ' CG ' ' C ' ' B' ' 1' ' ' ALA . 0.7 OUTLIER 43.37 93.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 74.05 109.267 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 42.8 mt-10 -38.51 157.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 73.33 110.351 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.94 39.37 38.53 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.507 1.129 . . . . 70.44 110.991 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.408 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.4 OUTLIER -126.29 164.39 21.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 0.779 . . . . 72.34 109.348 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.403 HG11 ' CG ' ' B' ' 36' ' ' GLN . 2.7 t -131.22 143.61 40.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 65.33 109.299 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.437 ' CD2' HD13 ' B' ' 26' ' ' LEU . 13.9 m-85 -127.2 126.85 43.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 71.23 110.968 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.471 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 4.7 tptm -119.66 131.9 55.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 75.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -76.25 149.45 37.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 74.42 108.326 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.439 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 2.1 mm-40 -105.3 31.74 4.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 74.4 110.318 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.432 HD12 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.95 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 74.43 109.316 179.933 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.9 p -88.8 -46.51 8.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 74.51 108.249 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . 0.426 ' CA ' ' HE3' ' B' ' 8' ' ' LYS . . . 110.4 28.5 4.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.499 1.124 . . . . 71.11 110.946 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -69.45 123.98 22.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 0.757 . . . . 72.12 110.295 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.471 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 76.4 t -110.82 117.42 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 74.44 109.346 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 m -127.46 151.86 34.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.427 1.08 . . . . 72.1 109.34 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.72 124.23 51.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.162 . . . . 74.34 109.256 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 92.5 t -70.14 115.92 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.159 . . . . 74.33 109.298 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.476 ' CD1' ' HB3' ' A' ' 17' ' ' LYS . 39.7 mt -91.22 -55.43 3.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.483 1.114 . . . . 74.53 109.261 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -122.07 103.88 9.11 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.503 1.127 . . . . 75.14 110.2 -179.907 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.426 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 6.2 pt-20 -52.63 158.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 63.04 110.304 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -138.97 -124.4 2.2 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.417 1.073 . . . . 62.1 111.0 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -154.34 44.45 0.57 Allowed Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.028 -0.829 . . . . 72.33 111.028 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.49 -175.88 28.92 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.032 -0.827 . . . . 74.43 111.032 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.402 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 0.6 OUTLIER -117.49 172.27 7.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.765 . . . . 75.21 110.381 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.437 HD13 ' CD2' ' B' ' 7' ' ' TYR . 3.2 mt -110.97 77.74 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 74.13 109.323 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 73.8 t -70.86 105.72 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.597 1.186 . . . . 75.03 109.327 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.408 ' SG ' ' O ' ' A' ' 25' ' ' THR . 24.0 t -118.01 135.94 53.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 75.01 108.246 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.432 ' CB ' HD12 ' B' ' 11' ' ' LEU . 68.7 m 62.42 26.71 15.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.445 1.091 . . . . 64.32 108.256 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.96 26.23 74.59 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.501 1.126 . . . . 73.4 111.06 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -141.58 124.01 15.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 0.761 . . . . 73.12 110.226 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -58.14 110.64 0.98 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 75.25 109.299 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.425 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -46.01 147.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 75.43 110.992 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.439 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -94.65 160.48 2.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.57 1.168 . . . . 71.44 109.235 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.452 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.1 OUTLIER -95.46 148.89 21.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 74.42 109.317 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.452 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 17.9 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 74.42 110.316 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.406 ' O ' ' CB ' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.337 -0.616 . . . . 62.42 109.337 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 9.9 m-20 -93.47 135.9 34.27 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 63.14 109.316 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.9 mt-10 -50.77 161.74 0.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 73.41 110.279 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.95 35.88 80.16 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.543 1.152 . . . . 72.23 110.982 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -123.44 170.55 10.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 0.804 . . . . 71.23 109.355 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.407 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -134.21 145.48 32.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 73.21 109.249 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.45 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 9.0 m-85 -129.26 123.38 31.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.123 . . . . 75.4 111.063 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.453 ' CG ' HG21 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.4 132.04 56.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 74.25 109.355 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.7 t -75.99 134.48 40.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 70.1 108.346 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.458 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.8 mm-40 -91.3 35.03 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 75.32 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -137.67 -61.84 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 72.21 109.283 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.1 p -93.2 -45.89 7.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 72.14 108.264 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.14 23.09 5.36 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.474 1.109 . . . . 54.54 111.013 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -68.59 111.64 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.365 0.685 . . . . 75.23 110.377 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.453 HG21 ' CG ' ' A' ' 8' ' ' LYS . 89.3 t -105.82 118.94 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 72.45 109.313 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -125.14 156.85 34.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 71.51 109.3 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.42 ' CB ' HD13 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -111.02 122.48 48.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 74.44 109.334 -179.94 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 53.5 t -68.82 111.98 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 74.54 109.29 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.472 ' CD1' ' CB ' ' B' ' 17' ' ' LYS . 1.1 mp -80.82 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 63.34 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.529 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.2 pt-20 -130.21 113.65 14.71 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.404 1.065 . . . . 75.14 110.257 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.406 ' CB ' ' O ' ' A' ' 1' ' ' ALA . 4.8 pt-20 -51.91 165.07 0.22 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.483 1.114 . . . . 65.01 110.312 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.42 -64.51 0.03 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.613 1.196 . . . . 73.14 110.905 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 141.52 56.72 0.03 OUTLIER Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.966 -0.854 . . . . 43.33 110.966 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -172.31 31.94 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.965 -0.854 . . . . 61.44 110.965 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.472 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 2.7 m -125.49 154.4 42.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 0.784 . . . . 72.02 110.42 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.465 ' CD2' ' HE3' ' B' ' 33' ' ' MET . 4.2 mt -99.44 79.01 2.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 71.14 109.297 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 94.7 t -72.68 105.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 73.15 109.271 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.419 ' HA ' ' O ' ' B' ' 25' ' ' THR . 11.6 t -118.56 134.87 54.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 71.54 108.279 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.9 m 62.83 31.6 16.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 72.4 108.264 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.54 21.61 68.97 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.128 . . . . 71.24 110.98 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -136.18 126.85 27.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 0.732 . . . . 74.5 110.279 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -61.15 112.76 2.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.088 . . . . 74.31 109.319 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -44.12 145.93 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 75.31 110.988 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.458 ' CG1' ' HG3' ' A' ' 10' ' ' GLU . 2.5 m -94.96 163.68 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 70.45 109.264 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -92.76 151.83 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 74.33 109.333 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.407 ' CG ' HG12 ' A' ' 6' ' ' VAL . 16.4 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 70.42 110.329 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.431 ' N ' ' HG3' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.309 -0.626 . . . . 73.42 109.309 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.413 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.3 p-10 168.37 125.56 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 73.43 109.289 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -48.7 159.72 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.35 110.342 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.57 40.79 96.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.498 1.124 . . . . 62.31 110.93 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.413 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.8 OUTLIER -129.48 164.33 23.95 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 0.773 . . . . 73.24 109.301 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -134.76 139.07 48.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.589 1.18 . . . . 74.0 109.32 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.575 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 13.2 m-85 -123.83 123.74 41.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.425 1.078 . . . . 74.53 111.002 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.46 ' CG ' HG23 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -119.06 133.77 55.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 75.32 109.35 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.7 t -77.21 142.24 39.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 74.41 108.274 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.406 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 1.6 mm-40 -93.13 32.96 1.23 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 72.32 110.34 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.477 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 7.8 tp -142.72 -80.63 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 62.35 109.247 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.3 p -67.67 -40.94 84.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 71.23 108.36 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.78 30.73 6.65 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 71.12 111.042 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.417 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 9.0 tt0 -77.29 118.38 19.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 73.13 110.287 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.46 HG23 ' CG ' ' B' ' 8' ' ' LYS . 41.9 t -109.37 124.8 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 73.34 109.329 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.416 HG12 ' C ' ' B' ' 15' ' ' VAL . 3.4 m -134.23 137.93 50.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 73.12 109.338 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CB ' ' CD1' ' A' ' 19' ' ' LEU . 11.7 tmtt? -96.11 121.43 37.87 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 75.0 109.257 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.1 t -67.73 121.75 17.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.54 1.15 . . . . 70.2 109.292 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.42 HD13 ' CB ' ' A' ' 17' ' ' LYS . 5.6 mt -93.4 -53.86 3.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 75.41 109.338 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 -123.5 116.14 22.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 74.3 110.3 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.431 ' HG3' ' N ' ' B' ' 1' ' ' ALA . 41.8 tt0 -64.03 154.87 32.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 75.41 110.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.422 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -131.79 -98.01 0.73 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.632 1.207 . . . . 73.14 110.952 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 175.79 46.55 0.06 OUTLIER Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.025 -0.83 . . . . 71.22 111.025 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.92 -164.72 13.25 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.027 -0.829 . . . . 61.41 111.027 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.448 ' CG2' ' N ' ' B' ' 26' ' ' LEU . 0.9 OUTLIER -129.03 164.99 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.788 . . . . 75.4 110.365 -179.927 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.448 ' N ' ' CG2' ' B' ' 25' ' ' THR . 6.5 mt -105.61 78.6 1.37 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 73.4 109.31 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 92.9 t -70.95 104.92 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 74.42 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.472 ' HA ' ' O ' ' A' ' 25' ' ' THR . 15.8 t -117.54 135.23 54.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.09 . . . . 64.51 108.289 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.477 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 89.4 m 59.8 35.43 22.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 74.32 108.352 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 62.05 21.83 61.93 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.533 1.146 . . . . 62.0 111.033 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -137.27 125.41 23.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 71.5 110.252 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.33 115.47 3.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 73.44 109.301 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.465 ' HE3' ' CD2' ' A' ' 26' ' ' LEU . 0.0 OUTLIER -49.26 151.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.082 . . . . 72.13 110.996 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.407 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.4 m -99.23 160.98 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 71.33 109.313 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.575 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -96.49 150.97 20.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 74.34 109.215 -179.928 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 72.22 110.309 179.973 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.307 -0.627 . . . . 55.23 109.307 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -116.97 135.9 53.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 74.55 109.311 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -52.42 163.77 0.39 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.556 1.16 . . . . 74.2 110.269 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 62.11 35.65 91.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 73.23 110.966 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -121.05 169.16 10.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 0.772 . . . . 74.24 109.279 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.408 HG11 ' CG ' ' A' ' 36' ' ' GLN . 2.1 t -132.3 146.64 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 74.11 109.287 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CE2' ' HE2' ' A' ' 35' ' ' LYS . 13.1 m-85 -128.21 126.3 40.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 74.2 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.466 ' HD3' ' CG2' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -116.1 133.02 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 74.31 109.232 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.442 ' HA ' ' HG3' ' A' ' 33' ' ' MET . 36.7 t -76.2 148.5 37.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.14 . . . . 72.04 108.325 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.438 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 2.4 mm-40 -100.13 30.82 3.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 73.14 110.358 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.441 ' CD1' ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.53 -70.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 75.42 109.293 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.48 ' CB ' ' O ' ' B' ' 22' ' ' GLY . 8.3 p -85.11 -48.14 9.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 73.05 108.297 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.406 ' CA ' ' NZ ' ' A' ' 8' ' ' LYS . . . 114.15 24.65 4.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 75.33 111.04 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.406 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 5.3 tt0 -63.72 124.31 21.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 74.33 110.29 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.466 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.4 t -111.73 119.46 59.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 74.42 109.308 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.1 m -130.47 134.79 61.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 75.34 109.282 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.433 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 10.4 tmtt? -97.51 120.62 38.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 75.22 109.287 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.431 HG21 ' CG1' ' B' ' 16' ' ' VAL . 71.1 t -70.49 124.16 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 74.55 109.317 179.921 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.42 ' HA ' ' NZ ' ' A' ' 17' ' ' LYS . 0.5 OUTLIER -96.46 -39.81 9.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 70.1 109.263 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 9.5 pt-20 -148.73 98.9 2.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.576 1.173 . . . . 64.02 110.306 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -49.35 165.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 75.11 110.278 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.26 -70.59 0.1 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.508 1.13 . . . . 72.43 111.009 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.39 53.5 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.011 -0.836 . . . . 33.42 111.011 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.16 -167.97 27.62 Favored Glycine 0 CA--C 1.531 1.032 0 N-CA-C 110.998 -0.841 . . . . 72.25 110.998 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.421 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.8 m -123.66 159.53 29.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 0.779 . . . . 72.34 110.415 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.3 mt -103.59 77.92 1.53 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 75.55 109.278 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.2 t -70.59 106.66 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 75.24 109.333 179.926 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.415 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 14.4 t -117.43 136.92 52.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 64.21 108.285 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.441 ' HB3' ' CD1' ' A' ' 11' ' ' LEU . 65.4 m 59.03 30.42 20.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 74.02 108.282 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.31 31.18 78.24 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.495 1.122 . . . . 74.34 111.014 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -146.98 123.72 11.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.578 0.811 . . . . 64.23 110.252 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.11 116.63 3.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 73.13 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.442 ' HG3' ' HA ' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -52.08 143.34 14.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 1.124 . . . . 75.11 110.995 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.438 ' CG1' ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -92.48 161.26 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 75.23 109.259 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.57 ' HE2' ' CE2' ' A' ' 7' ' ' TYR . 8.2 mttt -94.54 153.18 18.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 71.53 109.321 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.408 ' CG ' HG11 ' A' ' 6' ' ' VAL . 21.4 mm-40 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 74.24 110.284 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.258 -0.645 . . . . 74.4 109.258 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 16.6 m-20 -127.53 146.53 50.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 74.53 109.32 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -51.72 155.86 1.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 70.23 110.272 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.406 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 62.68 36.27 93.04 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.495 1.122 . . . . 70.24 111.045 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -108.55 178.39 4.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 73.23 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.428 HG11 ' CG ' ' B' ' 36' ' ' GLN . 4.9 t -137.63 137.19 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 65.11 109.288 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.415 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 7.2 m-85 -125.81 122.6 36.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 74.04 110.96 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.43 ' C ' ' HG3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -116.46 132.87 56.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 73.03 109.352 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.5 t -75.15 153.62 38.12 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.492 1.12 . . . . 74.53 108.366 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.44 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 2.0 mm-40 -107.38 33.28 4.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 71.21 110.26 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -140.58 -71.09 0.37 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.107 . . . . 74.11 109.316 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.9 p -78.83 -50.05 11.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 64.33 108.287 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.91 33.21 2.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.535 1.147 . . . . 71.34 111.027 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -81.27 125.35 30.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.5 0.764 . . . . 74.45 110.273 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.515 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 2.2 t -113.57 124.61 70.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 72.44 109.329 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.431 ' CG1' HG21 ' A' ' 18' ' ' VAL . 2.3 m -133.18 135.98 55.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.122 . . . . 63.24 109.301 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.458 ' CE ' HD22 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -92.28 121.4 33.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 72.32 109.266 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 38.0 t -71.95 121.11 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 72.2 109.354 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.458 HD22 ' CE ' ' B' ' 17' ' ' LYS . 4.7 mt -94.82 -50.43 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.148 . . . . 75.43 109.278 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -125.88 116.26 21.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 71.35 110.347 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 pt-20 -73.7 167.37 21.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 72.32 110.312 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.507 ' O ' ' C ' ' B' ' 23' ' ' GLY . . . -177.45 52.79 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 54.41 111.001 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . 0.507 ' C ' ' O ' ' B' ' 22' ' ' GLY . . . 28.97 75.81 0.02 OUTLIER Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.03 -0.828 . . . . 71.03 111.03 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . 0.415 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -155.37 158.65 28.59 Favored Glycine 0 CA--C 1.531 1.037 0 N-CA-C 111.072 -0.811 . . . . 72.51 111.072 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 1.1 t -110.06 162.27 14.72 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.604 0.826 . . . . 65.44 110.421 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.401 HD12 ' CD2' ' B' ' 7' ' ' TYR . 27.7 mt -116.23 68.29 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.415 1.072 . . . . 73.2 109.314 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 96.2 t -64.14 106.19 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.24 109.293 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.421 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -122.08 134.52 54.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.098 . . . . 72.44 108.269 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 86.9 m 61.05 27.72 17.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 74.2 108.344 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.07 27.94 73.39 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.529 1.143 . . . . 71.33 110.979 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -144.28 119.76 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 75.03 110.302 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 8.7 p-10 -54.2 114.25 1.55 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.471 1.107 . . . . 62.45 109.205 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.43 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -48.3 148.2 1.98 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 72.33 110.959 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.44 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.3 m -97.3 161.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 70.44 109.35 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.456 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.3 OUTLIER -95.43 150.28 20.47 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.123 . . . . 74.43 109.307 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.456 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 74.0 110.287 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.44 ' N ' ' CB ' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.369 -0.604 . . . . 75.03 109.369 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 7.5 m-20 56.18 98.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 72.4 109.287 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 -44.28 154.36 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 62.32 110.292 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 75.42 29.51 59.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.532 1.145 . . . . 72.12 111.038 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -118.98 160.56 21.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 72.53 109.321 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -124.73 146.43 30.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 73.03 109.37 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.443 ' CE1' HG23 ' A' ' 18' ' ' VAL . 8.9 m-85 -125.77 127.27 45.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 75.23 111.052 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.477 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 13.0 tptp -118.38 136.68 53.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 75.32 109.212 -179.919 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.3 t -81.12 142.95 32.77 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 75.1 108.228 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 7.5 mm-40 -99.8 28.81 4.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 64.41 110.283 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -129.59 -65.62 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 74.51 109.261 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 22.7 p -90.19 -49.75 6.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 63.43 108.35 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.477 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 116.08 30.27 2.16 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.437 1.086 . . . . 65.41 110.978 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -75.34 126.63 31.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 72.44 110.308 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.407 HG12 ' CD2' ' B' ' 19' ' ' LEU . 24.8 t -111.88 130.07 66.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 74.4 109.272 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.466 ' CA ' HD22 ' B' ' 19' ' ' LEU . 1.0 OUTLIER -135.21 152.83 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.367 1.042 . . . . 72.0 109.331 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -108.55 112.37 24.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 70.12 109.329 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.443 HG23 ' CE1' ' A' ' 7' ' ' TYR . 40.6 t -63.09 109.26 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 73.11 109.306 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -78.22 -58.22 3.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.51 1.131 . . . . 65.12 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.0 pt-20 -138.98 114.69 9.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 63.31 110.264 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.44 ' CB ' ' N ' ' A' ' 1' ' ' ALA . 10.3 pt-20 -50.42 161.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 64.13 110.31 179.922 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -130.98 -61.61 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.544 1.152 . . . . 75.24 110.95 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 152.42 -21.14 0.83 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.018 -0.833 . . . . 73.33 111.018 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -94.2 -168.89 37.6 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.037 -0.825 . . . . 64.11 111.037 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.436 HG22 ' N ' ' A' ' 26' ' ' LEU . 16.1 m -124.93 165.53 17.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 0.771 . . . . 74.15 110.356 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.436 ' N ' HG22 ' A' ' 25' ' ' THR . 3.8 mt -104.66 77.05 1.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 74.3 109.323 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 63.8 t -71.79 105.87 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 72.5 109.294 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.437 ' HA ' ' O ' ' B' ' 25' ' ' THR . 42.7 t -120.25 137.98 53.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 52.12 108.319 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 50.6 m 65.83 16.23 10.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 74.41 108.326 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 80.78 17.88 71.69 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.425 1.078 . . . . 73.31 111.024 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -135.66 128.39 30.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 0.748 . . . . 73.33 110.295 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.4 ' O ' ' O ' ' A' ' 33' ' ' MET . 0.3 OUTLIER -58.8 107.11 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.611 1.195 . . . . 72.13 109.307 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.47 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 19.2 ttm -38.33 158.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 74.23 111.03 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.401 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.2 m -106.65 161.06 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 74.14 109.356 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.55 145.97 29.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 73.13 109.252 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 16.6 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.571 1.17 . . . . 74.43 110.292 -179.982 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.42 ' HA ' ' NZ ' ' B' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.267 -0.642 . . . . 54.54 109.267 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -166.08 139.23 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 63.54 109.34 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -42.15 122.26 2.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 75.01 110.317 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.7 -21.17 41.55 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.48 1.112 . . . . 75.2 110.985 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.452 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -55.0 161.02 1.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 73.5 109.305 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.422 HG12 ' CG ' ' B' ' 36' ' ' GLN . 4.8 t -130.88 135.9 59.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 73.32 109.294 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.535 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 9.6 m-85 -125.12 127.24 46.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 74.45 110.993 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.431 ' CD ' HG22 ' B' ' 15' ' ' VAL . 0.5 OUTLIER -123.65 132.48 53.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 74.55 109.274 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 49.4 t -74.15 151.9 39.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.103 . . . . 70.1 108.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -103.36 32.1 3.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 73.43 110.295 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.465 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 7.2 tp -142.35 -77.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 72.14 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 20.7 p -70.84 -41.82 70.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 71.12 108.265 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 99.93 31.89 5.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.379 1.05 . . . . 74.1 110.98 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -76.36 121.52 23.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 0.771 . . . . 74.01 110.246 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.431 HG22 ' CD ' ' B' ' 8' ' ' LYS . 64.6 t -110.11 129.5 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.095 . . . . 63.33 109.271 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.7 m -141.3 136.02 32.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 74.32 109.29 179.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.24 115.41 28.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 70.33 109.366 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 3.5 t -67.79 125.59 25.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.594 1.184 . . . . 74.01 109.349 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.466 HD22 ' CA ' ' A' ' 16' ' ' VAL . 0.8 OUTLIER -104.32 -35.6 7.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 73.04 109.317 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -128.75 94.97 3.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 75.44 110.369 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 41.7 tt0 -55.57 144.08 27.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.625 1.203 . . . . 73.33 110.319 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.436 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -124.57 -143.69 6.21 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.552 1.157 . . . . 74.01 111.01 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.72 49.25 0.92 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.01 -0.836 . . . . 71.04 111.01 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.4 -173.74 26.21 Favored Glycine 0 CA--C 1.531 1.078 0 N-CA-C 111.003 -0.839 . . . . 43.2 111.003 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.437 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 18.5 m -124.07 154.36 40.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 0.81 . . . . 75.22 110.399 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.47 ' CD2' ' HE1' ' A' ' 33' ' ' MET . 4.9 mt -93.63 77.12 4.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.501 1.126 . . . . 75.1 109.278 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -69.27 105.39 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 75.42 109.294 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.433 ' HA ' ' O ' ' A' ' 25' ' ' THR . 26.5 t -120.46 131.71 54.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 72.5 108.291 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.465 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 69.0 m 62.85 32.48 15.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 72.25 108.333 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.42 19.25 66.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.556 1.16 . . . . 75.14 110.96 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 21.9 tt0 -136.98 123.09 20.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 72.04 110.286 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.31 109.49 0.78 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.522 1.139 . . . . 65.52 109.338 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 148.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 73.32 110.959 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 1.4 m -94.11 162.24 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 72.32 109.26 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.535 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -97.82 151.04 20.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 75.11 109.34 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.422 ' CG ' HG12 ' B' ' 6' ' ' VAL . 24.1 mm-40 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 61.21 110.311 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.407 ' N ' ' HB2' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.343 -0.614 . . . . 64.25 109.343 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -158.07 124.86 4.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 74.12 109.356 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -64.95 116.31 6.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 74.1 110.282 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 108.02 -24.64 22.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 54.11 111.094 -179.915 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -70.71 138.55 50.67 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 0.769 . . . . 61.41 109.271 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' N ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -101.42 161.5 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 73.22 109.328 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.432 ' N ' ' CG1' ' A' ' 6' ' ' VAL . 16.2 m-85 -138.99 134.63 33.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 75.33 111.051 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.43 ' HA ' ' O ' ' A' ' 14' ' ' GLN . 0.0 OUTLIER -126.08 136.25 52.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 75.4 109.287 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.405 ' N ' ' HG3' ' A' ' 8' ' ' LYS . 41.8 t -82.4 142.17 32.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 73.22 108.273 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -99.69 31.8 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 74.22 110.36 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -133.49 -64.28 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 75.5 109.301 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.4 p -91.67 -48.46 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 75.52 108.338 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 117.1 23.26 3.93 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.462 1.101 . . . . 71.14 111.023 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.43 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -62.11 124.44 20.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 0.786 . . . . 74.14 110.357 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.403 HG21 ' CD ' ' A' ' 8' ' ' LYS . 71.0 t -114.49 115.97 51.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 64.13 109.225 -179.902 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.485 HG13 ' CE ' ' A' ' 33' ' ' MET . 1.2 m -128.6 153.83 38.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 71.42 109.312 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.44 122.92 48.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 73.42 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.418 HG23 ' CE1' ' A' ' 7' ' ' TYR . 86.8 t -73.23 115.65 14.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.517 1.136 . . . . 75.44 109.315 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.467 ' CD1' ' HB2' ' B' ' 17' ' ' LYS . 0.2 OUTLIER -94.49 -58.9 2.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 74.02 109.279 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -117.85 92.45 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 74.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.407 ' HB2' ' N ' ' A' ' 1' ' ' ALA . 0.0 OUTLIER -50.49 157.99 0.66 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.554 1.159 . . . . 71.45 110.33 179.957 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.91 -112.31 1.35 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.42 1.075 . . . . 72.24 110.984 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -164.29 51.32 0.29 Allowed Glycine 0 CA--C 1.531 1.072 0 N-CA-C 111.019 -0.832 . . . . 75.51 111.019 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.51 -170.24 21.42 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.024 -0.831 . . . . 73.45 111.024 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.414 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 3.4 m -126.72 145.83 50.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 0.769 . . . . 73.42 110.363 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.459 ' CD2' ' HE1' ' B' ' 33' ' ' MET . 3.4 mt -86.72 76.37 9.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.59 1.181 . . . . 72.32 109.3 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 71.8 t -68.54 105.11 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 71.02 109.252 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.405 ' HA ' ' O ' ' B' ' 25' ' ' THR . 34.3 t -120.97 134.05 55.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.522 1.139 . . . . 73.52 108.333 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 33.9 m 64.15 28.33 14.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 51.04 108.295 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.18 21.06 75.51 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 74.53 111.036 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -137.83 129.1 27.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 0.745 . . . . 55.35 110.34 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -61.02 104.81 0.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 70.3 109.26 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.485 ' CE ' HG13 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -39.27 147.46 0.07 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.119 . . . . 62.12 110.995 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.424 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.4 m -91.49 161.3 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 75.42 109.326 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.414 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -106.65 150.65 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 73.22 109.363 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.414 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 20.5 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 61.41 110.251 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.507 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.338 -0.616 . . . . 74.34 109.338 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.507 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.4 p30 44.04 100.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 74.13 109.276 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.472 ' C ' ' O ' ' B' ' 2' ' ' ASN . 46.3 mt-10 -33.63 149.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 61.34 110.235 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.17 29.84 36.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.579 1.174 . . . . 54.14 111.016 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.409 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -125.0 169.73 11.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 0.746 . . . . 63.24 109.26 -179.936 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.409 HG11 ' CG ' ' B' ' 36' ' ' GLN . 2.2 t -133.11 146.61 32.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 74.4 109.264 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.406 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 18.7 m-85 -128.02 121.28 29.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 74.04 110.957 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.473 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -114.49 128.42 56.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 72.03 109.268 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.0 t -72.75 137.42 45.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.153 . . . . 63.44 108.302 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.412 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 2.3 mm-40 -91.58 33.65 1.0 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 75.11 110.257 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.478 ' CD1' ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.78 0.61 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 75.52 109.384 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.8 p -93.71 -44.32 8.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 75.22 108.34 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 116.18 16.77 6.52 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.555 1.159 . . . . 73.54 111.032 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.405 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.57 107.85 0.29 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 0.729 . . . . 72.44 110.271 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.473 HG22 ' CG ' ' B' ' 8' ' ' LYS . 73.1 t -105.05 111.03 32.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 75.45 109.262 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.1 m -124.57 145.36 31.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 73.24 109.246 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.467 ' HB2' ' CD1' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -101.97 123.89 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 73.25 109.248 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 65.9 t -67.6 117.06 8.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 75.24 109.262 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.68 -53.91 4.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 74.11 109.25 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' B' ' 20' ' ' GLU . 0.1 OUTLIER -131.41 117.89 19.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 73.43 110.322 179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.435 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 74.2 tt0 -58.31 155.27 11.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 75.35 110.308 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.435 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -139.12 -133.65 3.07 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.479 1.112 . . . . 71.2 110.986 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -144.55 50.25 0.66 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.974 -0.851 . . . . 74.34 110.974 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . 0.402 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.56 -175.0 32.12 Favored Glycine 0 CA--C 1.529 0.943 0 N-CA-C 110.997 -0.841 . . . . 71.23 110.997 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.405 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 26.4 m -125.1 165.65 17.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.408 0.711 . . . . 75.13 110.454 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.1 mt -106.63 81.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 74.23 109.356 179.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 75.4 t -76.25 106.64 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 72.55 109.317 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.414 ' HA ' ' O ' ' A' ' 25' ' ' THR . 27.6 t -120.17 134.61 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 74.14 108.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.478 ' HB3' ' CD1' ' B' ' 11' ' ' LEU . 54.1 m 62.3 32.23 17.13 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.111 . . . . 74.4 108.274 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.77 24.82 68.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.547 1.154 . . . . 71.45 111.037 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -141.29 124.04 16.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.566 0.804 . . . . 50.1 110.296 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.16 112.79 2.04 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.479 1.112 . . . . 72.11 109.234 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.459 ' HE1' ' CD2' ' A' ' 26' ' ' LEU . 5.7 ttm -41.52 143.67 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 74.33 110.964 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.412 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 0.9 OUTLIER -93.1 156.08 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 74.33 109.281 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.428 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 0.0 OUTLIER -87.7 145.36 26.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.091 . . . . 75.41 109.288 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.428 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 11.8 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.383 1.052 . . . . 73.31 110.249 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.41 ' CB ' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.309 -0.626 . . . . 72.35 109.309 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -119.43 137.51 53.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 73.24 109.295 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.2 mt-10 -47.37 157.73 0.2 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 74.34 110.344 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.82 34.27 77.19 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 35.44 110.995 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.69 170.6 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 73.32 109.256 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' GLN . 4.1 t -130.4 146.16 34.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 73.13 109.299 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.576 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 6.6 m-85 -133.24 122.23 23.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 75.11 111.048 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.454 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -116.53 131.25 57.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 71.52 109.312 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.2 t -77.93 133.4 38.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.161 . . . . 73.42 108.352 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -89.85 30.26 1.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.562 1.164 . . . . 73.25 110.326 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -129.92 -62.85 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 72.41 109.289 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 9.6 p -96.48 -44.23 7.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 73.25 108.345 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.99 19.95 5.81 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 75.41 110.993 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.81 116.06 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 74.41 110.276 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.438 ' HB ' ' CB ' ' B' ' 20' ' ' GLU . 10.9 t -107.3 118.9 55.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 74.45 109.266 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.476 ' CG1' HG21 ' B' ' 18' ' ' VAL . 0.9 OUTLIER -130.49 137.43 56.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 74.31 109.263 179.933 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.408 ' CB ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -97.23 115.7 28.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 74.15 109.264 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.2 t -65.3 118.07 7.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 74.5 109.276 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.3 tp -92.15 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 71.53 109.288 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -122.75 91.73 3.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 61.14 110.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.41 ' HG3' ' CB ' ' A' ' 1' ' ' ALA . 10.1 tm-20 -65.2 155.93 33.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 60.05 110.291 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -129.54 -96.43 0.8 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.519 1.137 . . . . 71.31 111.012 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.73 55.17 0.28 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.048 -0.821 . . . . 73.21 111.048 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -157.1 178.22 33.59 Favored Glycine 0 CA--C 1.531 1.06 0 N-CA-C 110.986 -0.845 . . . . 73.01 110.986 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.477 ' CG2' HG21 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -116.36 172.16 7.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 0.766 . . . . 74.02 110.385 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.408 ' N ' HG21 ' A' ' 25' ' ' THR . 2.7 mt -115.19 76.33 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 65.4 109.278 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.477 HG21 ' CG2' ' A' ' 25' ' ' THR . 85.0 t -69.82 106.29 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 74.21 109.273 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.445 ' CB ' ' O ' ' B' ' 25' ' ' THR . 46.9 t -121.05 135.5 55.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 71.14 108.291 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 32.8 m 66.03 22.04 11.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 72.3 108.258 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 75.82 17.15 80.22 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.501 1.125 . . . . 34.23 110.993 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -135.84 131.43 35.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.776 . . . . 70.52 110.304 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.6 111.89 2.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 64.42 109.299 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.465 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 7.9 ttm -41.13 153.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 73.03 110.947 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.43 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.5 m -98.91 162.05 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 72.41 109.312 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.576 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -94.03 153.63 18.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 74.0 109.288 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.471 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 27.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 74.4 110.26 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.272 -0.64 . . . . 70.44 109.272 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -137.28 149.32 47.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.12 109.288 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -50.35 159.55 0.47 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 74.44 110.264 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.45 30.2 77.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.558 1.161 . . . . 61.53 111.021 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -109.55 168.58 9.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 0.756 . . . . 74.04 109.351 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.43 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 3.2 t -132.63 135.87 56.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 74.33 109.2 -179.907 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.419 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 9.1 m-85 -126.4 121.09 31.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 71.43 110.979 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.47 ' HG3' ' CG2' ' B' ' 15' ' ' VAL . 0.0 OUTLIER -117.22 132.59 56.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 75.31 109.304 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.3 t -74.55 139.34 43.68 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.555 1.159 . . . . 64.52 108.378 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -90.36 35.48 0.87 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 70.02 110.341 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.453 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 8.7 tp -143.16 -77.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 74.32 109.298 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -75.55 -40.58 56.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 75.54 108.373 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.58 20.57 8.89 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.536 1.148 . . . . 71.11 111.028 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.33 107.25 0.54 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.551 0.795 . . . . 75.43 110.322 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.47 ' CG2' ' HG3' ' B' ' 8' ' ' LYS . 98.8 t -104.5 116.02 47.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 74.55 109.318 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.9 m -126.67 136.02 62.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 72.25 109.362 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.539 ' O ' ' CD1' ' B' ' 19' ' ' LEU . 0.2 OUTLIER -98.62 114.93 27.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 73.55 109.327 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.476 HG21 ' CG1' ' A' ' 16' ' ' VAL . 87.1 t -74.72 131.8 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 74.32 109.313 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.539 ' CD1' ' O ' ' B' ' 17' ' ' LYS . 0.0 OUTLIER -120.8 -8.48 9.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 72.21 109.28 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.535 ' N ' HD23 ' B' ' 19' ' ' LEU . 6.0 tt0 -145.25 107.13 4.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 74.52 110.242 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.3 pt-20 -71.2 159.7 34.18 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.537 1.148 . . . . 65.02 110.26 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.59 -105.3 0.57 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.497 1.123 . . . . 74.23 111.066 179.858 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -172.31 47.86 0.17 Allowed Glycine 0 CA--C 1.531 1.065 0 N-CA-C 110.936 -0.866 . . . . 75.02 110.936 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . 0.407 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.77 -178.14 33.5 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.01 -0.836 . . . . 62.21 111.01 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.445 ' O ' ' CB ' ' A' ' 28' ' ' CYS . 0.6 OUTLIER -116.53 172.91 6.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.535 0.785 . . . . 65.2 110.452 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.465 ' CD2' ' HE1' ' A' ' 33' ' ' MET . 1.7 mt -112.49 76.59 0.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 75.22 109.342 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 75.8 t -69.34 106.24 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 71.25 109.326 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.4 ' SG ' ' HA3' ' A' ' 24' ' ' GLY . 36.0 t -118.06 132.31 56.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 72.44 108.293 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.453 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 95.9 m 62.63 29.15 16.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.04 108.255 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.05 18.7 74.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.567 1.167 . . . . 74.33 111.038 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 58.2 tt0 -135.47 125.94 26.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 73.41 110.286 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.404 ' OD1' ' OG1' ' B' ' 25' ' ' THR . 0.0 OUTLIER -60.26 114.58 2.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.441 1.088 . . . . 75.21 109.283 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.404 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 7.5 ttm -45.42 148.37 0.68 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.639 1.212 . . . . 74.43 110.994 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.419 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.0 OUTLIER -95.48 158.7 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 75.0 109.261 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.419 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 6.7 tmtt? -90.96 148.3 22.52 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.533 1.146 . . . . 74.53 109.253 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.43 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 12.5 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 75.33 110.238 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.426 ' N ' ' OE2' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.342 -0.614 . . . . 55.32 109.342 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 163.72 117.04 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 74.24 109.276 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -44.14 148.48 0.42 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.595 1.185 . . . . 74.31 110.274 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.55 34.57 79.21 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.481 1.113 . . . . 73.51 110.995 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -116.65 164.94 13.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 0.76 . . . . 71.04 109.308 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.01 147.89 33.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 73.3 109.267 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.434 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 6.1 m-85 -131.64 128.05 38.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 74.52 110.977 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.473 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 11.1 tptp -117.29 137.33 52.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 74.25 109.301 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.401 ' N ' ' HD2' ' A' ' 8' ' ' LYS . 47.5 t -82.08 145.12 30.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 72.55 108.35 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.43 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.5 mm-40 -100.57 33.35 2.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 63.31 110.305 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -137.69 -70.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 73.41 109.281 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.9 p -82.17 -51.44 7.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 63.52 108.232 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.473 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 114.61 33.71 1.69 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.525 1.141 . . . . 70.11 110.99 -179.926 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.409 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 5.4 tt0 -79.75 130.95 35.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 74.02 110.352 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 39.4 t -115.84 123.78 71.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.573 1.171 . . . . 75.22 109.338 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.478 ' CG1' HG23 ' B' ' 18' ' ' VAL . 1.6 m -130.49 138.42 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 73.43 109.324 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -103.28 112.4 25.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 73.12 109.274 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.467 HG21 ' CG1' ' B' ' 16' ' ' VAL . 42.8 t -62.44 121.4 11.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 74.44 109.296 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.486 HD23 ' CG1' ' B' ' 15' ' ' VAL . 0.6 OUTLIER -90.51 -37.01 14.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.112 . . . . 74.24 109.283 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.511 ' CD ' ' CG2' ' B' ' 15' ' ' VAL . 3.5 pt-20 -149.44 114.59 5.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 73.4 110.248 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.426 ' OE2' ' N ' ' A' ' 1' ' ' ALA . 48.1 tt0 -56.86 153.05 11.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 73.2 110.262 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.424 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -126.08 -61.48 0.16 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.47 1.107 . . . . 60.51 111.017 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 137.57 57.17 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 N-CA-C 110.968 -0.853 . . . . 75.24 110.968 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.64 -169.25 27.96 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.995 -0.842 . . . . 62.53 110.995 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.446 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 31.3 m -123.88 160.25 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 73.32 110.465 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 5.1 mt -108.52 77.43 1.09 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 70.51 109.319 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 95.9 t -72.33 105.11 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 72.14 109.328 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.443 ' HA ' ' O ' ' B' ' 25' ' ' THR . 35.6 t -120.3 136.88 54.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 63.15 108.359 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 63.0 m 63.5 23.91 13.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 73.52 108.301 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.55 25.28 74.57 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.522 1.139 . . . . 74.33 110.976 179.921 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.4 127.29 19.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.44 0.729 . . . . 74.55 110.334 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -60.77 110.92 1.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 74.21 109.34 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.93 145.28 2.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.408 1.068 . . . . 73.35 110.97 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -95.45 161.96 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 75.41 109.333 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.89 146.09 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 74.41 109.333 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.2 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.04 110.302 179.988 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.408 ' O ' ' CD ' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.47 0.533 0 N-CA-C 107.61 -1.255 . . . . 74.34 107.61 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 44.1 m-80 -130.14 146.39 51.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 109.278 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -45.11 152.1 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 74.45 110.243 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.69 31.24 70.45 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 73.01 110.99 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -102.8 174.41 5.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 0.802 . . . . 74.21 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.552 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 4.2 t -138.91 132.54 39.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 74.41 109.316 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.525 ' CD2' HD13 ' B' ' 26' ' ' LEU . 6.9 m-85 -123.94 120.91 33.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 75.22 111.071 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.459 ' NZ ' ' OE1' ' B' ' 36' ' ' GLN . 0.1 OUTLIER -115.15 134.22 55.35 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.453 1.096 . . . . 75.35 109.258 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . 0.407 ' HB2' ' SD ' ' B' ' 33' ' ' MET . 49.7 t -77.97 140.67 39.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.143 . . . . 64.43 108.274 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.403 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 0.9 OUTLIER -91.2 32.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 72.11 110.244 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.465 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 8.2 tp -142.11 -82.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 75.44 109.321 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 18.8 p -65.6 -41.4 92.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 74.43 108.355 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.75 30.89 6.58 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.477 1.111 . . . . 55.34 110.976 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 10.7 tt0 -79.13 119.28 22.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 74.51 110.324 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.511 ' CG2' ' CD ' ' A' ' 20' ' ' GLU . 2.0 t -110.41 121.66 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.133 . . . . 60.14 109.26 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.467 ' CG1' HG21 ' A' ' 18' ' ' VAL . 3.1 m -127.33 136.6 60.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 75.24 109.265 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.26 113.04 24.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 73.2 109.309 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.478 HG23 ' CG1' ' A' ' 16' ' ' VAL . 53.2 t -69.04 123.68 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 60.34 109.319 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -103.33 -39.28 6.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 74.32 109.31 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -122.44 104.39 9.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 74.43 110.296 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.427 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 44.8 tt0 -59.99 151.43 26.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 65.43 110.359 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.427 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -132.44 -146.42 5.65 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.557 1.161 . . . . 70.44 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.83 44.78 1.16 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.969 -0.853 . . . . 73.3 110.969 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.24 -171.22 22.32 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.953 -0.859 . . . . 64.44 110.953 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.443 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 16.9 m -124.6 162.55 23.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 0.729 . . . . 74.54 110.402 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.525 HD13 ' CD2' ' B' ' 7' ' ' TYR . 2.9 mt -100.73 79.24 2.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 74.22 109.269 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.97 105.56 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 74.11 109.288 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.446 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.8 t -117.77 133.37 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 65.31 108.306 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.465 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 84.2 m 58.25 39.56 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 61.21 108.312 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.52 22.8 53.09 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.497 1.123 . . . . 75.53 111.074 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -138.17 121.28 16.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 73.3 110.343 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.07 110.62 0.97 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 72.03 109.301 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.413 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -42.15 148.98 0.17 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 72.21 110.994 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.421 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.0 OUTLIER -95.91 158.56 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 62.43 109.284 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.552 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 0.8 OUTLIER -92.17 151.08 20.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 65.05 109.299 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.459 ' OE1' ' NZ ' ' B' ' 8' ' ' LYS . 22.9 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 63.22 110.315 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.453 ' CA ' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.347 -0.612 . . . . 74.11 109.347 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.402 ' O ' ' OD2' ' A' ' 5' ' ' ASP . 1.2 m120 -114.29 139.56 49.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 74.45 109.294 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 -58.03 157.64 7.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 63.13 110.289 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.9 37.2 87.87 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 72.53 110.986 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.402 ' OD2' ' O ' ' A' ' 2' ' ' ASN . 1.0 OUTLIER -119.81 171.45 8.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 0.785 . . . . 73.43 109.3 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.426 HG12 ' CG ' ' A' ' 36' ' ' GLN . 3.2 t -130.9 145.05 36.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.42 1.075 . . . . 75.52 109.326 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.667 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 10.2 m-85 -130.72 118.41 20.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.39 1.056 . . . . 72.13 111.023 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.438 ' C ' ' HG3' ' A' ' 33' ' ' MET . 0.1 OUTLIER -112.21 132.42 54.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 74.44 109.301 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.408 ' HA ' ' HG3' ' A' ' 33' ' ' MET . 41.9 t -75.08 139.26 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 62.33 108.297 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -94.23 33.32 1.39 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.462 1.101 . . . . 74.5 110.335 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -137.41 -66.15 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 70.12 109.354 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -86.74 -45.83 10.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 73.03 108.36 179.918 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.47 29.78 4.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.127 . . . . 73.32 110.987 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -79.36 120.11 23.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 62.1 110.283 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.459 ' CG1' HD13 ' B' ' 19' ' ' LEU . 4.9 t -107.86 128.71 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 72.11 109.356 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.482 ' CG1' HG22 ' B' ' 18' ' ' VAL . 2.7 m -135.22 134.96 52.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 73.13 109.339 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -91.5 113.68 26.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 70.24 109.285 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 48.6 t -64.32 119.28 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 73.22 109.265 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tp -85.38 -56.46 3.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 75.53 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.1 pt-20 -137.07 107.61 6.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.601 1.188 . . . . 73.43 110.32 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.453 ' HG3' ' CA ' ' A' ' 1' ' ' ALA . 9.2 tm-20 -57.24 156.98 6.73 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.45 1.094 . . . . 71.02 110.316 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -124.88 -79.65 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 74.21 110.999 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 169.98 55.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.024 0 N-CA-C 110.986 -0.846 . . . . 73.23 110.986 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.4 -174.16 34.72 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.994 -0.843 . . . . 65.31 110.994 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.434 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.4 m -122.6 153.12 39.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 71.41 110.382 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.1 mt -93.79 83.47 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 73.4 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 59.3 t -80.64 105.56 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 63.5 109.265 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.465 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.4 t -119.58 139.5 52.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 75.13 108.306 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 62.9 m 62.61 19.7 11.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 63.2 108.295 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 76.93 25.14 65.11 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.444 1.09 . . . . 64.14 110.977 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -139.86 135.02 32.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 73.34 110.318 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 108.09 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 64.4 109.29 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.438 ' HG3' ' C ' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -40.9 148.25 0.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 72.03 111.038 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.415 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.2 m -98.74 160.94 3.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 75.52 109.331 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.667 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -91.43 149.88 21.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 74.11 109.344 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.426 ' CG ' HG12 ' A' ' 6' ' ' VAL . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 75.42 110.31 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.311 -0.626 . . . . 73.3 109.311 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -135.49 146.82 48.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 75.45 109.332 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 54.7 mt-10 -46.57 157.81 0.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 74.14 110.271 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.26 29.14 74.35 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.542 1.151 . . . . 74.54 111.058 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -108.05 164.06 12.61 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.527 0.781 . . . . 73.24 109.274 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -135.53 136.36 50.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 75.12 109.305 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.407 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 11.6 m-85 -120.48 127.79 52.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 75.22 111.001 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.48 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 0.8 OUTLIER -118.74 131.84 56.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 74.04 109.256 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 52.4 t -72.97 155.5 39.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 54.33 108.276 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.439 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 3.1 mm-40 -104.7 31.66 4.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 75.52 110.332 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.474 ' CD2' ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -144.92 -77.77 0.2 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 1.138 . . . . 73.24 109.274 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.0 p -69.71 -38.47 76.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 75.5 108.275 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.46 33.72 7.42 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.135 . . . . 72.31 110.978 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.2 tt0 -77.96 128.72 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 75.1 110.322 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.48 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 48.7 t -112.64 128.26 69.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 74.4 109.273 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.8 m -133.0 134.5 57.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 51.44 109.321 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.406 ' O ' ' HG3' ' B' ' 17' ' ' LYS . 0.0 OUTLIER -95.91 116.12 28.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 75.11 109.332 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . 0.482 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.7 t -69.87 124.53 26.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 72.43 109.302 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.459 HD13 ' CG1' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -96.19 -40.07 9.37 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.131 . . . . 74.2 109.265 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -146.04 111.45 5.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.429 1.081 . . . . 73.14 110.302 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -57.61 165.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 75.31 110.271 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.43 -73.94 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.498 1.124 . . . . 74.14 111.0 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.17 53.62 0.01 OUTLIER Glycine 0 CA--C 1.53 0.975 0 N-CA-C 110.991 -0.844 . . . . 74.22 110.991 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . 0.413 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -168.01 -165.14 24.9 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.024 -0.83 . . . . 73.02 111.024 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.465 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 26.6 m -127.37 156.47 41.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 0.76 . . . . 73.25 110.442 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -99.88 83.04 2.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 74.31 109.327 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.8 t -71.96 107.43 2.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 73.3 109.382 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.6 t -118.97 130.75 55.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 71.15 108.301 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.474 ' HB3' ' CD2' ' B' ' 11' ' ' LEU . 98.6 m 61.98 35.84 15.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.116 . . . . 70.1 108.288 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 61.8 22.62 62.34 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.522 1.139 . . . . 43.31 111.009 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -138.0 120.68 16.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 0.765 . . . . 75.23 110.358 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -56.69 113.93 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 64.13 109.318 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.7 ttm -47.24 142.14 4.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 71.43 110.989 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.439 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.35 160.02 2.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.559 1.162 . . . . 73.33 109.255 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.415 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 1.6 tmtm? -94.33 151.28 19.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 74.22 109.232 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.415 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 22.0 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 72.02 110.295 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.418 ' N ' ' OE1' ' B' ' 14' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.323 -0.621 . . . . 61.53 109.323 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.6 m120 -168.79 133.04 1.5 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 74.22 109.304 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 -72.51 137.41 46.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 74.2 110.285 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.96 21.49 73.93 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.528 1.142 . . . . 74.24 110.953 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -113.75 128.62 56.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 0.801 . . . . 63.15 109.276 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.415 HG23 ' CE ' ' A' ' 17' ' ' LYS . 2.4 t -90.81 155.36 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 74.52 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.562 ' CE1' ' HD2' ' A' ' 35' ' ' LYS . 19.9 m-85 -139.56 124.92 19.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 75.11 110.969 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.492 ' HD3' ' CG2' ' A' ' 15' ' ' VAL . 1.1 tptm -115.06 134.8 54.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 71.14 109.303 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.42 ' HA ' ' HG3' ' A' ' 33' ' ' MET . 50.4 t -78.33 147.5 34.19 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 75.4 108.376 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -102.45 34.1 2.9 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 74.22 110.323 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -139.23 -68.16 0.44 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 64.22 109.323 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.4 p -84.77 -47.36 10.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 71.21 108.29 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.93 34.46 2.78 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.46 1.1 . . . . 61.21 110.97 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.4 tt0 -79.58 131.24 35.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.781 . . . . 72.53 110.274 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.492 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.5 t -111.43 120.74 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 74.34 109.274 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -130.9 136.42 58.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 71.34 109.254 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.415 ' CE ' HG23 ' A' ' 6' ' ' VAL . 0.8 OUTLIER -100.17 122.15 42.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 74.33 109.309 179.963 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.477 HG22 ' CD1' ' A' ' 7' ' ' TYR . 93.0 t -73.81 121.23 24.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 73.22 109.348 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 mp -98.67 -55.81 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 74.44 109.278 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -110.3 122.09 46.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 65.11 110.256 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 39.0 tt0 -67.5 150.87 48.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 74.35 110.313 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.92 -62.42 0.09 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 71.22 110.998 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 124.84 46.18 0.25 Allowed Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.002 -0.839 . . . . 72.45 111.002 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.95 -168.41 13.75 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 110.985 -0.846 . . . . 75.41 110.985 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.6 m -124.86 147.68 48.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 62.54 110.376 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -96.6 79.46 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 74.44 109.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 97.1 t -73.25 106.58 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 62.54 109.305 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.401 ' HA ' ' O ' ' B' ' 25' ' ' THR . 18.0 t -120.31 135.41 55.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.54 108.311 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 68.7 m 63.76 27.23 14.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 74.43 108.323 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.48 22.65 76.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.527 1.142 . . . . 75.24 111.033 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 -138.26 127.68 24.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 75.52 110.305 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -61.25 116.95 5.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 64.2 109.334 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.42 ' HG3' ' HA ' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -52.82 150.28 5.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 75.31 110.983 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.409 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -99.41 159.93 3.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.533 1.146 . . . . 74.52 109.279 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -88.96 152.99 21.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 74.2 109.329 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.407 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 22.4 mm-40 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.1 . . . . 73.44 110.28 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.414 ' N ' ' HB2' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.281 -0.637 . . . . 53.43 109.281 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 176.62 119.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 73.44 109.342 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 30.6 mt-10 -48.69 149.38 1.75 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 74.24 110.298 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . 0.409 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 70.76 34.65 66.4 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.489 1.118 . . . . 70.35 110.967 179.932 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.412 ' CB ' ' HE2' ' B' ' 35' ' ' LYS . 1.0 OUTLIER -116.48 163.8 15.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 0.722 . . . . 74.24 109.269 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . 0.84 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 3.2 t -131.03 135.26 60.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 73.31 109.3 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . . . . . . . . . 12.7 m-85 -124.45 122.99 39.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 73.33 110.963 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.465 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -117.91 131.86 56.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 74.44 109.297 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.5 t -76.35 140.99 41.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 62.11 108.322 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.424 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 1.4 mm-40 -97.33 27.48 4.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.583 1.177 . . . . 75.24 110.289 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.431 HD12 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -128.99 -66.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 74.25 109.263 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.8 p -87.45 -48.1 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 64.32 108.313 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.09 29.13 3.12 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.445 1.091 . . . . 75.03 111.018 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.418 ' OE1' ' N ' ' A' ' 1' ' ' ALA . 12.5 tt0 -76.25 118.83 19.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 0.769 . . . . 75.24 110.295 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.465 HG22 ' CG ' ' B' ' 8' ' ' LYS . 76.0 t -108.85 116.89 53.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 75.42 109.255 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.0 m -125.48 137.22 58.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 75.34 109.319 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . 0.409 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 1.3 tmtm? -95.93 114.21 25.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 74.3 109.306 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 50.7 t -63.3 120.69 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 73.53 109.275 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 30.3 mt -92.94 -50.56 5.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 71.14 109.257 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -125.69 101.25 6.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 64.3 110.323 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.414 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 2.6 pt-20 -52.38 159.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 75.0 110.277 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.64 -131.38 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.53 1.144 . . . . 51.21 110.938 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -146.04 48.17 0.69 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.966 -0.854 . . . . 73.22 110.966 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.65 -174.68 28.68 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.99 -0.844 . . . . 74.22 110.99 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.408 HG22 ' N ' ' B' ' 26' ' ' LEU . 17.8 m -124.49 148.02 47.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 0.758 . . . . 75.01 110.407 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.408 ' N ' HG22 ' B' ' 25' ' ' THR . 1.0 OUTLIER -88.12 82.61 7.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.547 1.154 . . . . 64.22 109.297 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 70.3 t -74.24 107.17 4.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 74.35 109.329 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 11.3 t -119.63 136.59 54.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 74.14 108.327 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.431 ' CB ' HD12 ' B' ' 11' ' ' LEU . 64.3 m 62.03 29.78 17.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 74.2 108.284 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.93 24.07 72.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.441 1.088 . . . . 61.3 110.982 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -140.92 128.72 21.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 0.744 . . . . 74.41 110.271 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -61.8 113.11 2.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 72.5 109.255 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.425 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -44.5 150.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 74.52 111.037 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.424 ' CG1' ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -96.88 158.37 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 74.14 109.319 -179.941 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.84 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 1.9 tmtm? -93.47 152.14 19.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 64.42 109.328 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . 0.438 ' OE1' ' NZ ' ' B' ' 8' ' ' LYS . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 64.52 110.329 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.467 ' CB ' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.337 -0.616 . . . . 71.24 109.337 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -141.75 139.91 32.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 75.01 109.255 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 67.6 mt-10 -47.59 156.27 0.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 71.14 110.23 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.477 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 67.39 36.8 89.69 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 72.32 111.032 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.421 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 4.5 m-20 -123.11 167.88 13.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 63.33 109.302 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.406 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.3 t -134.15 147.91 30.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 75.2 109.347 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.514 ' CZ ' ' HD2' ' A' ' 35' ' ' LYS . 11.6 m-85 -130.89 121.8 25.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 74.42 111.024 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.448 ' NZ ' ' OE1' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -114.16 129.1 56.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 74.24 109.306 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.4 t -73.67 141.25 46.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.566 1.166 . . . . 74.43 108.343 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.428 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 2.5 mm-40 -97.23 30.38 2.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.482 1.114 . . . . 65.11 110.319 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -132.56 -64.79 0.74 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 75.45 109.273 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.23 -47.54 7.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 75.33 108.318 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.6 32.11 2.8 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.471 1.107 . . . . 64.33 110.982 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 1' ' ' ALA . 13.4 tt0 -80.68 122.99 27.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 0.792 . . . . 72.32 110.274 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.402 HG12 ' CD2' ' B' ' 19' ' ' LEU . 19.8 t -108.49 125.91 65.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 64.04 109.343 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.473 ' CA ' HD23 ' B' ' 19' ' ' LEU . 2.1 m -131.64 135.93 58.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 74.22 109.329 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.477 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.2 OUTLIER -97.79 117.51 32.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 74.33 109.301 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.427 ' CG2' HG12 ' B' ' 16' ' ' VAL . 54.9 t -69.31 121.26 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 73.34 109.283 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.413 ' HG ' ' O ' ' B' ' 15' ' ' VAL . 0.4 OUTLIER -91.91 -39.89 11.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 54.42 109.334 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.474 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 6.0 pt-20 -148.71 98.76 2.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 74.32 110.304 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.467 ' HG3' ' CB ' ' A' ' 1' ' ' ALA . 3.9 tm-20 -55.77 158.24 3.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 74.5 110.276 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -123.72 -78.86 0.41 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 62.44 110.981 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 170.34 58.67 0.04 OUTLIER Glycine 0 CA--C 1.529 0.967 0 N-CA-C 110.992 -0.843 . . . . 52.24 110.992 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.98 -173.72 37.61 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.97 -0.852 . . . . 72.15 110.97 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.46 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 21.8 m -121.39 158.79 27.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 74.4 110.393 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -102.47 86.3 2.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.15 . . . . 60.3 109.327 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 96.1 t -81.65 105.7 11.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 74.3 109.322 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.415 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 25.3 t -114.71 140.9 48.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.112 . . . . 74.55 108.194 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 66.1 m 61.85 21.94 12.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 72.34 108.347 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.01 26.91 67.64 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.448 1.092 . . . . 62.53 111.053 -179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -142.02 133.44 26.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 0.77 . . . . 75.4 110.37 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -63.35 115.45 4.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 62.44 109.303 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.5 ttm -49.02 148.96 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 61.03 111.052 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.428 ' CG1' ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -94.7 157.39 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 72.33 109.303 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.514 ' HD2' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -89.67 150.84 22.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 75.32 109.248 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.448 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 25.2 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 75.4 110.291 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.543 ' O ' ' O ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.321 -0.622 . . . . 74.24 109.321 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . 0.543 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.8 p-10 44.09 101.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 75.43 109.244 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.478 ' C ' ' O ' ' B' ' 2' ' ' ASN . 52.6 mt-10 -33.03 149.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 60.15 110.25 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.81 33.81 23.41 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.138 . . . . 74.14 110.987 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . 0.417 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -123.46 169.09 11.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 0.725 . . . . 64.34 109.283 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.6 t -134.95 137.0 51.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 62.02 109.261 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.584 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 12.4 m-85 -121.35 121.78 38.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 72.12 110.97 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.477 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 1.9 tptt -114.01 138.39 50.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 75.52 109.345 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 51.3 t -81.85 153.74 26.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 73.21 108.29 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -108.33 33.24 4.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 72.24 110.295 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -139.86 -69.78 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.16 . . . . 74.05 109.288 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.4 p -80.48 -49.57 11.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 54.12 108.353 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.07 29.64 3.44 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.534 1.146 . . . . 73.4 111.014 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.4 tt0 -80.01 129.18 34.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.449 0.735 . . . . 62.31 110.377 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.477 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 16.2 t -117.98 128.28 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 74.31 109.284 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . 0.427 HG12 ' CG2' ' A' ' 18' ' ' VAL . 2.8 m -132.42 135.49 57.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 74.31 109.34 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.73 117.74 30.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 73.34 109.329 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 73.1 t -68.88 119.36 14.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 73.12 109.258 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.473 HD23 ' CA ' ' A' ' 16' ' ' VAL . 0.7 OUTLIER -99.04 -35.75 9.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 74.02 109.18 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -133.0 99.27 4.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.574 1.171 . . . . 74.31 110.299 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -64.46 162.32 15.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 74.22 110.309 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.98 -110.63 0.77 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.448 1.093 . . . . 72.42 111.0 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.57 55.06 0.29 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.954 -0.858 . . . . 75.1 110.954 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . 0.415 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -160.41 -175.53 31.51 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.996 -0.842 . . . . 70.52 110.996 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.504 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -119.73 172.27 7.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 74.15 110.409 179.957 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.52 HD12 ' CG ' ' B' ' 7' ' ' TYR . 6.4 mt -113.66 83.55 1.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.403 1.065 . . . . 73.04 109.263 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . 0.504 HG23 ' CG2' ' B' ' 25' ' ' THR . 49.0 t -72.69 106.91 3.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 75.42 109.266 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.46 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.4 t -122.43 135.37 54.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 75.45 108.321 179.907 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . . . . . . . . . 63.3 m 61.28 26.5 16.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.11 108.311 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 25.82 74.83 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.498 1.124 . . . . 73.04 111.078 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -144.01 126.01 15.4 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 72.54 110.31 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.3 117.53 4.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 74.02 109.319 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 8.1 ttm -50.97 149.11 3.73 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.58 1.175 . . . . 72.21 111.036 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 1.3 m -99.58 160.72 3.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.42 1.075 . . . . 72.21 109.301 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . 0.584 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -92.26 153.09 19.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 74.14 109.279 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 75.22 110.288 179.964 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.495 ' CB ' ' OE1' ' B' ' 14' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.333 -0.617 . . . . 74.22 109.333 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.7 m120 62.45 138.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 74.42 109.264 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 80.5 mt-10 -63.13 157.88 21.22 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.438 1.086 . . . . 71.11 110.312 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.24 40.01 94.64 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.503 1.127 . . . . 52.02 110.946 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.3 OUTLIER -123.7 165.36 17.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 74.33 109.322 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . 0.471 ' CG1' ' HB2' ' A' ' 36' ' ' GLN . 9.9 t -130.87 138.69 52.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 71.14 109.341 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.523 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 7.0 m-85 -128.67 119.9 25.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 75.55 111.061 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.03 134.88 54.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 75.31 109.306 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.2 t -78.84 143.0 36.39 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 62.34 108.303 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -99.74 27.52 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 64.32 110.353 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -128.8 -66.82 0.81 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.104 . . . . 75.23 109.296 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 21.3 p -87.32 -49.08 7.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 72.03 108.35 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.97 32.02 2.14 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.522 1.139 . . . . 72.42 111.007 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.0 tt0 -78.04 121.8 24.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 75.21 110.298 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.402 ' HB ' ' CB ' ' B' ' 20' ' ' GLU . 64.7 t -109.16 127.46 65.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 74.14 109.334 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -138.2 137.17 44.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 70.25 109.39 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.464 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 0.1 OUTLIER -100.8 116.14 31.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 75.3 109.312 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 93.1 t -68.67 126.2 28.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.365 1.041 . . . . 72.51 109.307 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 pp -109.27 -32.27 7.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 75.11 109.343 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -129.23 95.01 3.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 73.32 110.315 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.8 pt-20 -58.29 159.6 5.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 74.43 110.335 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.52 -105.93 0.66 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 75.41 111.026 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -173.02 45.93 0.16 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.034 -0.827 . . . . 65.15 111.034 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . 0.404 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.41 -176.63 26.08 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 111.021 -0.832 . . . . 75.24 111.021 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.442 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.7 OUTLIER -116.61 169.56 9.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 0.734 . . . . 70.32 110.404 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.447 HD12 ' CG ' ' A' ' 7' ' ' TYR . 7.8 mt -111.18 75.14 0.9 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 73.22 109.324 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.442 HG23 ' CG2' ' A' ' 25' ' ' THR . 46.8 t -68.26 105.94 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 72.44 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.422 ' SG ' ' O ' ' B' ' 25' ' ' THR . 16.1 t -120.44 134.91 55.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 73.14 108.333 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 59.8 m 64.69 23.1 12.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 63.5 108.254 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.34 21.34 79.03 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 54.42 111.017 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.56 127.07 25.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 71.52 110.312 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.36 110.86 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 74.13 109.344 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 8.8 ttm -42.19 153.68 0.06 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.449 1.093 . . . . 74.25 111.058 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -102.34 158.64 4.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.579 1.174 . . . . 74.41 109.271 -179.906 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.523 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -88.95 153.73 20.79 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 74.24 109.248 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.471 ' HB2' ' CG1' ' A' ' 6' ' ' VAL . 21.4 mm-40 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 73.41 110.271 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 1' ' ' ALA . . . . . 0.411 ' N ' ' HG3' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.261 -0.644 . . . . 73.22 109.261 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 56.51 101.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 75.11 109.34 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 10.2 mt-10 -42.36 155.07 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 73.55 110.255 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.92 36.51 61.08 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.523 1.14 . . . . 71.33 111.058 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -116.97 171.38 7.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.3 109.313 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 t -135.48 140.97 43.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 74.41 109.374 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 7' ' ' TYR . . . . . 0.445 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 8.1 m-85 -128.38 121.82 30.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 72.1 111.015 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 8' ' ' LYS . . . . . 0.404 ' CD ' HG22 ' B' ' 15' ' ' VAL . 1.5 tttt -115.62 132.45 56.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 74.13 109.379 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 50.6 t -75.48 148.81 38.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.479 1.112 . . . . 71.5 108.331 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 10' ' ' GLU . . . . . 0.434 ' HG3' ' CG1' ' B' ' 34' ' ' VAL . 1.6 mm-40 -103.61 33.27 3.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 75.03 110.326 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.431 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -138.07 -64.35 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.085 . . . . 64.32 109.349 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -89.45 -46.09 8.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.123 . . . . 75.11 108.292 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.06 27.5 4.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.123 . . . . 73.52 111.008 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . 0.495 ' OE1' ' CB ' ' A' ' 1' ' ' ALA . 4.8 tt0 -71.35 120.12 16.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 0.728 . . . . 74.21 110.286 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 15' ' ' VAL . . . . . 0.404 HG22 ' CD ' ' B' ' 8' ' ' LYS . 39.4 t -110.36 121.09 62.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 70.13 109.361 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.6 m -125.88 149.57 30.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.512 1.133 . . . . 75.54 109.285 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.77 120.11 40.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 64.35 109.367 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 58.5 t -68.84 122.26 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 73.4 109.314 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 19' ' ' LEU . . . . . 0.464 ' CD1' ' HB2' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -103.88 -50.3 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 72.25 109.293 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 20' ' ' GLU . . . . . 0.402 ' CB ' ' HB ' ' A' ' 15' ' ' VAL . 3.0 tt0 -115.61 99.91 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 73.41 110.321 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . 0.425 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 62.1 tt0 -46.24 153.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.4 1.063 . . . . 75.41 110.217 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 22' ' ' GLY . . . . . 0.425 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -162.35 139.92 6.24 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.557 1.16 . . . . 74.42 111.01 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -70.54 61.82 0.87 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.992 -0.843 . . . . 43.52 110.992 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -154.19 176.6 31.99 Favored Glycine 0 CA--C 1.53 0.997 0 N-CA-C 111.005 -0.838 . . . . 75.11 111.005 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 25' ' ' THR . . . . . 0.422 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 8.7 m -125.45 160.77 28.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 71.11 110.376 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -108.06 80.18 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 75.45 109.303 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.3 t -73.11 106.75 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 75.43 109.317 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 28' ' ' CYS . . . . . 0.408 ' HB2' ' CE ' ' B' ' 33' ' ' MET . 10.6 t -117.22 136.16 53.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 70.13 108.344 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 29' ' ' CYS . . . . . 0.431 ' CB ' HD13 ' B' ' 11' ' ' LEU . 67.2 m 61.39 29.13 18.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.433 1.083 . . . . 74.13 108.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.71 26.08 73.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.498 1.123 . . . . 61.35 111.023 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -140.57 125.44 18.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 72.13 110.265 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 32' ' ' ASP . . . . . 0.406 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.0 OUTLIER -59.07 112.06 1.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 75.34 109.247 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 33' ' ' MET . . . . . 0.408 ' CE ' ' HB2' ' B' ' 28' ' ' CYS . 7.0 ttm -45.49 145.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 74.04 110.941 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.445 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.4 m -93.79 160.66 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 74.22 109.319 179.905 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.71 152.77 20.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 75.42 109.334 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 74.14 110.282 179.965 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 57.8 mt-10 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.56 44.07 93.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.446 1.091 . . . . 0.0 110.977 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.3 168.14 19.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 0.774 . . . . 0.0 109.268 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.408 HG12 ' HB2' ' A' ' 36' ' ' GLN . 2.3 t -134.0 146.04 32.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.61 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 14.2 m-85 -129.76 120.55 25.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.19 133.31 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.32 138.96 36.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 108.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -94.67 29.59 2.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.749 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.92 -65.59 0.74 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.539 1.149 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.7 p -88.68 -43.89 10.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 108.308 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.25 29.74 4.71 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.535 1.147 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -78.12 124.77 28.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 11.7 t -110.4 127.05 67.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.712 ' CG1' HG22 ' B' ' 18' ' ' VAL . 1.7 m -133.74 135.46 55.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.5 tmtt? -96.28 115.15 26.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 65.4 t -61.78 123.82 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.06 HD21 HG12 ' B' ' 15' ' ' VAL . 1.1 pp -100.22 -33.6 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 -138.23 93.96 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -43.31 163.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -164.48 162.3 35.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.02 60.63 4.83 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.96 178.25 35.21 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 3.7 m -126.47 160.37 30.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 0.722 . . . . 0.0 110.396 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mt -104.99 80.6 1.64 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 87.4 t -74.57 106.5 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' B' ' 25' ' ' THR . 20.3 t -120.19 136.22 54.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 108.35 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.749 ' HB3' HD13 ' A' ' 11' ' ' LEU . 65.7 m 61.54 29.93 18.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 108.304 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.05 25.76 72.2 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -141.76 124.15 15.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -59.78 111.9 1.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.264 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.21 147.62 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.466 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.7 m -97.7 161.52 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.61 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -89.78 148.89 22.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.408 ' HB2' HG12 ' A' ' 6' ' ' VAL . 7.3 mm100 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 m-20 -174.06 112.9 0.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 78.8 mt-10 -42.09 151.64 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.345 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.61 32.92 75.31 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.991 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -114.35 167.42 10.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 0.759 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 t -135.95 133.61 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.506 ' CG ' HD12 ' B' ' 26' ' ' LEU . 8.5 m-85 -122.66 122.72 39.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.47 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.0 OUTLIER -115.82 135.72 53.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.1 t -80.75 141.62 34.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 108.27 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.418 ' HG3' HG11 ' B' ' 34' ' ' VAL . 5.7 mm-40 -98.47 28.96 3.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.481 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.2 OUTLIER -130.59 -65.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.329 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.6 p -88.66 -47.63 8.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 108.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 112.6 29.09 3.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.471 1.107 . . . . 0.0 111.027 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 8.3 tt0 -77.89 122.2 25.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 0.743 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 1.06 HG12 HD21 ' A' ' 19' ' ' LEU . 3.1 t -113.3 127.78 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.4 m -133.54 136.04 55.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.62 112.63 24.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.712 HG22 ' CG1' ' A' ' 16' ' ' VAL . 92.6 t -68.8 125.94 27.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.732 ' H ' HD13 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -113.19 -9.25 13.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.719 ' N ' HD22 ' B' ' 19' ' ' LEU . 3.0 tt0 -149.07 101.51 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 25.1 pt-20 -62.77 156.61 23.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.52 -103.71 0.79 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -177.37 45.95 0.1 OUTLIER Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.82 -167.39 17.21 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.439 HG22 ' N ' ' B' ' 26' ' ' LEU . 4.5 m -125.81 167.13 15.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.506 HD12 ' CG ' ' B' ' 7' ' ' TYR . 2.0 mt -108.86 78.73 1.16 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 85.7 t -72.56 106.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -118.97 136.47 54.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 108.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.481 ' HB3' HD22 ' B' ' 11' ' ' LEU . 67.7 m 60.38 33.25 20.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 108.354 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.38 22.5 65.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 111.035 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -137.96 125.53 22.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 0.733 . . . . 0.0 110.293 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -58.27 116.88 3.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -50.29 148.53 3.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.47 HG22 ' O ' ' B' ' 8' ' ' LYS . 1.5 m -95.28 161.64 2.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.47 149.86 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.972 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.8 mt-10 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.355 -0.239 . . . . 74.33 110.355 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.55 39.38 95.52 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.48 1.113 . . . . 73.25 111.006 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -120.24 168.91 10.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 0.761 . . . . 74.22 109.336 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.407 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.7 t -130.65 145.44 35.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 71.41 109.314 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.48 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 10.7 m-85 -131.65 122.86 26.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 111.022 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.714 ' HB2' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.1 133.03 56.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 70.13 109.302 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.418 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 44.0 t -78.16 139.36 38.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 44.04 108.348 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.64 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.2 mm-40 -96.01 30.21 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 63.25 110.294 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.606 HD13 ' CB ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.93 -66.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 75.32 109.282 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.4 p -88.12 -49.99 6.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 50.1 108.313 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.69 32.91 1.81 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.501 1.126 . . . . 55.42 111.011 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.403 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 9.7 tt0 -79.77 120.4 23.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 74.03 110.366 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.765 HG12 HD12 ' B' ' 19' ' ' LEU . 54.3 t -109.48 124.04 65.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 73.32 109.26 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.6 m -135.73 140.12 44.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 74.35 109.287 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.548 ' HB3' HD21 ' B' ' 19' ' ' LEU . 0.5 OUTLIER -100.0 120.58 40.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 73.53 109.315 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.428 HG22 HG12 ' B' ' 16' ' ' VAL . 72.1 t -67.82 123.42 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 72.3 109.304 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.996 HD21 HG12 ' B' ' 15' ' ' VAL . 0.7 OUTLIER -93.47 -39.32 10.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 64.23 109.261 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.522 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 7.1 pt-20 -142.82 108.91 5.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 63.41 110.294 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 22' ' ' GLY . 21.8 tt0 -57.2 160.83 3.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 74.03 110.335 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.527 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -136.49 -114.3 1.33 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.54 1.15 . . . . 42.23 110.958 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -160.74 49.69 0.37 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.017 -0.833 . . . . 51.41 111.017 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -161.31 -173.71 30.28 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.995 -0.842 . . . . 72.14 110.995 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.458 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 6.0 m -125.15 155.08 40.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.768 . . . . 63.45 110.43 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.2 mt -95.76 77.46 3.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.573 1.171 . . . . 74.04 109.363 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.6 t -73.55 105.77 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 74.13 109.335 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.1 t -117.46 138.11 52.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 74.14 108.312 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.606 ' CB ' HD13 ' A' ' 11' ' ' LEU . 69.1 m 61.08 27.89 17.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 63.25 108.302 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 68.23 28.36 73.35 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.511 1.132 . . . . 72.02 110.929 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 12.7 tt0 -143.44 126.11 16.0 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.501 0.766 . . . . 62.13 110.319 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.31 110.37 1.23 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 65.31 109.322 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.418 ' SD ' ' HB2' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -43.92 146.43 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 75.42 110.939 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.64 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -93.35 160.25 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.33 109.294 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.479 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -93.49 155.24 17.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 74.42 109.278 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.449 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 23.2 mm-40 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 72.5 110.264 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.479 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.28 -0.637 . . . . 75.53 109.28 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -108.21 142.87 37.81 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 70.42 109.387 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 91.3 mt-10 -47.55 157.5 0.23 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 71.4 110.365 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.18 37.31 92.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.559 1.162 . . . . 51.13 110.967 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -118.39 166.96 12.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 0.778 . . . . 61.42 109.376 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 8.3 t -135.08 140.89 44.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 71.25 109.31 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.479 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 10.3 m-85 -126.98 123.29 36.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.604 1.19 . . . . 74.5 110.987 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.522 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.5 OUTLIER -117.57 133.88 55.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 74.52 109.343 179.936 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 45.4 t -77.46 151.07 34.85 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.45 1.094 . . . . 60.03 108.283 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.544 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.2 mm-40 -105.86 29.26 6.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 53.14 110.333 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.454 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -133.82 -69.81 0.53 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 74.32 109.29 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -81.01 -51.53 8.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 61.53 108.296 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.56 27.0 3.46 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.498 1.124 . . . . 11.24 111.011 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tt0 -77.56 129.74 36.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 70.42 110.33 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.996 HG12 HD21 ' A' ' 19' ' ' LEU . 8.1 t -119.05 131.94 70.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 75.13 109.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.539 ' HA ' HD23 ' A' ' 19' ' ' LEU . 2.9 m -134.72 143.83 36.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 62.11 109.309 -179.924 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.24 121.31 38.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 75.11 109.353 179.909 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 97.5 t -67.45 117.25 8.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.15 . . . . 75.12 109.358 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.765 HD12 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -86.86 -63.79 1.25 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 34.13 109.315 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -127.51 121.87 31.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 70.15 110.305 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -56.57 163.82 1.66 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 73.23 110.34 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.75 -62.78 0.03 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 31.25 110.949 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 134.79 55.5 0.07 OUTLIER Glycine 0 CA--C 1.529 0.937 0 N-CA-C 111.033 -0.827 . . . . 72.35 111.033 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 24' ' ' GLY . . . . . 0.406 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.87 -168.35 23.65 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 110.955 -0.858 . . . . 74.44 110.955 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.617 HG21 ' OD2' ' B' ' 32' ' ' ASP . 15.6 m -126.93 158.02 37.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 65.32 110.372 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 mt -102.71 76.36 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.097 . . . . 72.2 109.28 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 95.6 t -69.0 105.61 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.133 . . . . 73.32 109.305 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.7 t -120.25 133.75 55.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 62.01 108.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.454 ' HB3' HD22 ' B' ' 11' ' ' LEU . 63.9 m 63.39 30.94 15.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 65.25 108.295 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.61 22.8 70.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.549 1.156 . . . . 74.41 111.043 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -139.62 123.48 17.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 74.31 110.355 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.617 ' OD2' HG21 ' B' ' 25' ' ' THR . 3.4 m-20 -56.95 114.93 2.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 71.14 109.296 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.422 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -47.92 150.6 1.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.174 . . . . 65.11 111.042 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.544 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.5 m -97.7 161.51 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 72.25 109.351 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HZ2' ' C ' ' B' ' 36' ' ' GLN . 0.5 OUTLIER -97.76 147.73 24.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 74.13 109.28 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.556 ' C ' ' HZ2' ' B' ' 35' ' ' LYS . 7.5 mm100 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 74.43 110.241 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.306 -0.257 . . . . 64.23 110.306 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.95 25.79 51.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.446 1.091 . . . . 74.11 110.966 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -112.88 131.32 55.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 0.805 . . . . 61.13 109.293 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.472 HG23 ' HE2' ' A' ' 17' ' ' LYS . 2.6 t -89.92 154.49 3.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 71.35 109.317 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.559 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 16.4 m-85 -142.2 127.85 19.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 53.31 110.979 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.678 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -122.54 133.83 54.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 62.33 109.254 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.8 t -76.41 137.16 39.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.44 108.287 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.773 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.6 mm-40 -94.2 26.89 3.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 75.3 110.298 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.722 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -126.96 -65.19 0.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 74.11 109.263 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 p -90.2 -47.18 7.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.415 1.072 . . . . 71.43 108.283 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.36 24.72 4.02 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 74.22 111.022 -179.927 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.917 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.9 tt0 -69.06 112.48 5.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.454 0.738 . . . . 72.21 110.284 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.98 HG12 HD21 ' B' ' 19' ' ' LEU . 3.5 t -102.97 125.73 57.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.483 1.115 . . . . 64.02 109.329 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.474 HG12 HG22 ' B' ' 18' ' ' VAL . 1.4 m -135.41 167.9 24.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 63.14 109.312 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.472 ' HE2' HG23 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -129.82 118.51 21.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 75.33 109.304 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 18.5 t -68.08 124.06 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.161 . . . . 71.34 109.26 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.907 HD12 ' HG3' ' A' ' 20' ' ' GLU . 1.0 OUTLIER -107.41 -37.44 6.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 73.51 109.273 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.907 ' HG3' HD12 ' A' ' 19' ' ' LEU . 23.3 mt-10 -134.03 91.35 2.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 74.0 110.333 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -48.32 163.15 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 74.3 110.218 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.44 -104.68 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.542 1.151 . . . . 60.22 110.994 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -171.56 48.36 0.18 Allowed Glycine 0 CA--C 1.53 1.029 0 N-CA-C 111.044 -0.822 . . . . 64.2 111.044 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -170.89 30.17 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.97 -0.852 . . . . 31.22 110.97 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.497 HG21 ' HB2' ' A' ' 32' ' ' ASP . 22.1 m -123.99 144.4 49.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 0.795 . . . . 74.34 110.47 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.417 ' CD2' ' HE1' ' B' ' 33' ' ' MET . 4.1 mt -81.74 79.28 8.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 63.4 109.315 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 52.8 t -72.96 105.99 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 74.33 109.245 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' O ' ' B' ' 25' ' ' THR . 8.8 t -117.07 132.66 56.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 51.23 108.278 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.722 ' HB3' HD22 ' A' ' 11' ' ' LEU . 68.9 m 64.26 30.31 13.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 1.094 . . . . 62.54 108.271 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.81 19.03 71.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.521 1.138 . . . . 70.54 111.037 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -133.3 126.92 32.5 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 0.752 . . . . 71.41 110.319 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.497 ' HB2' HG21 ' A' ' 25' ' ' THR . 5.6 p-10 -61.46 107.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.417 1.073 . . . . 72.53 109.302 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 144.99 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 71.53 111.067 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.773 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.8 m -88.07 161.08 2.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 72.11 109.306 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.559 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.52 148.65 22.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 64.21 109.31 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.469 ' CG ' HG12 ' A' ' 6' ' ' VAL . 15.2 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.13 110.291 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.996 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.24 -0.652 . . . . 74.53 109.24 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 2' ' ' ASN . . . . . 0.432 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.8 p-10 -126.77 147.0 50.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 72.03 109.332 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -48.92 137.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 73.55 110.35 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.73 22.03 41.09 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.457 1.098 . . . . 60.42 111.018 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.432 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 1.4 m-20 -100.29 166.41 10.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.644 0.849 . . . . 73.32 109.271 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.3 t -130.5 126.72 61.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.35 109.285 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.996 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 14.6 m-85 -115.31 118.37 33.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 74.43 111.043 179.918 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.618 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.57 137.7 51.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 74.22 109.284 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 31.1 t -81.87 139.92 34.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.577 1.173 . . . . 74.24 108.331 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.97 11.84 32.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 74.34 110.283 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.926 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.9 tp -108.4 -70.64 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 70.25 109.236 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.0 p -87.84 -42.75 12.33 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.573 1.17 . . . . 71.25 108.298 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 13' ' ' GLY . . . . . 0.422 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 113.07 19.91 6.58 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.489 1.118 . . . . 63.05 111.029 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -65.85 113.95 4.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 0.753 . . . . 70.34 110.23 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.804 HG12 HD21 ' A' ' 19' ' ' LEU . 5.4 t -105.11 133.58 48.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 62.14 109.305 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -140.78 142.21 30.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 65.12 109.321 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.77 119.51 36.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 72.32 109.229 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.474 HG22 HG12 ' A' ' 16' ' ' VAL . 5.6 t -78.58 120.8 30.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 64.5 109.301 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.98 HD21 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -100.09 -38.5 8.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 73.44 109.276 -179.919 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -127.46 101.36 6.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 64.42 110.266 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 21.9 pt-20 -49.72 165.85 0.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 71.51 110.29 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -163.09 153.65 24.27 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.419 1.074 . . . . 54.13 110.986 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -79.11 60.02 4.25 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 111.034 -0.827 . . . . 55.41 111.034 179.927 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.5 179.8 34.84 Favored Glycine 0 CA--C 1.531 1.062 0 N-CA-C 111.01 -0.836 . . . . 52.4 111.01 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.43 HG23 ' OD1' ' B' ' 32' ' ' ASP . 3.3 m -121.56 165.12 16.16 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.551 0.795 . . . . 51.33 110.46 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.917 HD21 ' OE1' ' A' ' 14' ' ' GLN . 18.5 mt -107.37 76.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 33.33 109.286 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 69.5 t -71.51 105.47 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 73.23 109.287 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 28' ' ' CYS . . . . . . . . . . . . . 47.5 t -111.87 130.32 55.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 70.22 108.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.926 ' SG ' HD23 ' B' ' 11' ' ' LEU . 27.7 p 43.76 54.2 5.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 75.42 108.183 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.51 45.06 46.63 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.469 1.106 . . . . 62.23 110.985 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -156.72 111.26 2.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 73.32 110.292 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.43 ' OD1' HG23 ' B' ' 25' ' ' THR . 0.9 OUTLIER -63.61 123.44 18.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 70.32 109.281 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.417 ' HE1' ' CD2' ' A' ' 26' ' ' LEU . 6.2 ttm -58.89 150.2 24.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 62.23 110.956 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.2 m -104.32 162.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 75.43 109.297 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.59 147.57 23.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 75.11 109.359 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 15.3 mm-40 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 75.41 110.287 -179.97 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.0 mt-10 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.301 -0.259 . . . . 63.4 110.301 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 64.21 38.34 95.79 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.437 1.086 . . . . 35.42 110.992 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 1.0 OUTLIER -118.71 160.12 22.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 0.804 . . . . 72.33 109.253 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.463 HG12 ' HG3' ' A' ' 36' ' ' GLN . 15.6 t -129.46 134.92 62.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 71.33 109.286 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.476 ' CE2' ' NZ ' ' A' ' 35' ' ' LYS . 15.0 m-85 -123.31 122.77 39.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 71.21 110.998 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.576 ' HD3' HG22 ' A' ' 15' ' ' VAL . 7.3 tptp -114.04 134.04 55.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.413 1.071 . . . . 72.24 109.286 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.3 t -76.67 148.17 37.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.565 1.165 . . . . 73.31 108.276 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.595 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.2 mm-40 -103.36 29.41 5.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.438 1.087 . . . . 42.11 110.352 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.675 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -133.1 -68.12 0.6 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 64.12 109.242 -179.893 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.9 p -84.5 -50.0 8.12 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 71.01 108.296 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.465 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 113.18 33.24 2.01 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 65.21 110.951 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.568 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.6 tt0 -78.82 122.36 25.97 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 0.75 . . . . 72.14 110.206 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.79 HG12 HD21 ' B' ' 19' ' ' LEU . 20.5 t -107.93 114.89 47.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 73.34 109.331 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.407 HG12 HG22 ' B' ' 18' ' ' VAL . 1.1 m -119.51 150.07 22.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 75.52 109.331 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.436 ' O ' ' HG3' ' A' ' 17' ' ' LYS . 0.0 OUTLIER -114.71 114.46 25.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 63.41 109.283 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.561 HG22 ' CG1' ' B' ' 16' ' ' VAL . 62.4 t -65.71 120.46 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 74.42 109.325 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.709 HD21 HG12 ' B' ' 15' ' ' VAL . 0.8 OUTLIER -92.93 -38.53 11.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.558 1.161 . . . . 74.53 109.328 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.452 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 11.0 pt-20 -146.86 116.3 7.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.503 1.127 . . . . 75.24 110.325 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.445 ' CG ' ' N ' ' A' ' 22' ' ' GLY . 17.4 tt0 -58.05 156.06 10.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 55.24 110.342 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.445 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -128.37 -72.53 0.16 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.505 1.128 . . . . 72.52 110.894 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 150.89 52.98 0.01 OUTLIER Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.068 -0.813 . . . . 54.22 111.068 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.63 -168.77 27.26 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.989 -0.844 . . . . 65.44 110.989 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.404 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.2 m -123.56 164.21 19.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 65.01 110.378 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.8 mt -109.92 77.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 74.13 109.305 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.3 t -73.09 106.05 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 71.35 109.259 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.412 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.9 t -119.54 135.44 54.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 63.42 108.325 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.675 ' HB3' HD22 ' A' ' 11' ' ' LEU . 95.0 m 60.04 32.06 20.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 71.25 108.329 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.32 23.78 70.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.561 1.163 . . . . 51.14 110.968 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -139.49 124.67 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 73.41 110.241 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -61.76 114.69 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 52.41 109.31 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.512 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 7.9 ttm -45.5 141.86 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 54.44 110.984 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.595 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.1 m -92.57 160.18 2.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 75.01 109.251 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.476 ' NZ ' ' CE2' ' A' ' 7' ' ' TYR . 2.2 mttm -88.14 156.99 18.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 64.22 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.463 ' HG3' HG12 ' A' ' 6' ' ' VAL . 11.7 mm100 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 64.11 110.301 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.68 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.34 -0.615 . . . . 64.11 109.34 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 p30 -128.13 152.81 47.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 72.41 109.264 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 75.3 mt-10 -46.84 157.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.33 110.292 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.35 35.73 76.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.534 1.146 . . . . 71.13 111.03 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.76 165.55 12.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.538 0.787 . . . . 73.42 109.3 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 4.4 t -131.64 132.67 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 50.55 109.3 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.68 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 11.4 m-85 -123.83 118.1 26.37 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.541 1.151 . . . . 71.34 111.039 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.832 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.89 135.01 54.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 72.04 109.28 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.451 ' O ' ' CD ' ' B' ' 8' ' ' LYS . 52.4 t -75.84 145.51 40.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 74.14 108.383 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.749 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.5 mm-40 -97.24 32.7 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 74.05 110.285 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.888 HD23 ' HB3' ' B' ' 29' ' ' CYS . 10.2 tp -141.79 -80.73 0.23 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 44.34 109.281 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.0 p -66.93 -44.44 80.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 70.44 108.291 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 104.66 29.48 5.29 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 54.14 110.999 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.2 tt0 -79.6 115.1 19.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.417 0.716 . . . . 73.33 110.309 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.832 HG22 ' HB2' ' B' ' 8' ' ' LYS . 2.5 t -109.53 126.78 66.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 75.32 109.35 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.561 ' CG1' HG22 ' A' ' 18' ' ' VAL . 2.9 m -132.33 136.08 56.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 61.24 109.26 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 9.2 tmtt? -95.44 113.36 25.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.34 109.318 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.407 HG22 HG12 ' A' ' 16' ' ' VAL . 73.3 t -67.82 122.95 20.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.089 . . . . 70.34 109.291 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.79 HD21 HG12 ' A' ' 15' ' ' VAL . 0.6 OUTLIER -99.87 -39.64 8.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 50.51 109.329 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -124.09 123.44 40.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 1.089 . . . . 63.1 110.238 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 53.1 tt0 -77.03 147.95 36.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 63.21 110.276 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -125.14 -83.76 0.55 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.495 1.122 . . . . 73.44 111.027 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.97 45.86 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.05 -0.82 . . . . 53.33 111.05 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.91 -167.09 14.29 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.054 -0.818 . . . . 51.13 111.054 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.559 HG22 HG23 ' B' ' 27' ' ' VAL . 0.8 OUTLIER -124.2 162.7 23.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 0.771 . . . . 70.24 110.385 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.568 HD21 ' OE1' ' A' ' 14' ' ' GLN . 9.8 mt -106.4 73.12 0.95 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 71.41 109.29 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.559 HG23 HG22 ' B' ' 25' ' ' THR . 62.3 t -66.12 105.03 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 72.23 109.306 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 25' ' ' THR . 25.3 t -119.96 133.25 55.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 74.3 108.363 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.888 ' HB3' HD23 ' B' ' 11' ' ' LEU . 84.8 m 61.73 30.84 18.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 1.113 . . . . 32.32 108.359 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.59 23.57 73.79 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.558 1.161 . . . . 62.43 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -141.19 127.44 19.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 0.806 . . . . 64.23 110.319 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.454 ' OD1' ' C ' ' B' ' 32' ' ' ASP . 19.8 t0 -61.11 111.26 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 75.33 109.301 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.629 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.1 OUTLIER -41.84 153.3 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.605 1.191 . . . . 73.42 111.014 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.749 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -99.0 157.97 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 71.54 109.331 179.925 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.53 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -91.85 154.62 18.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 73.22 109.362 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.432 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 19.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 75.42 110.287 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.9 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.335 -0.246 . . . . 74.3 110.335 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.55 38.81 93.66 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.492 1.12 . . . . 52.4 111.017 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.83 161.1 30.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 0.803 . . . . 63.41 109.338 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.46 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.2 t -131.9 146.64 33.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 74.21 109.346 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.491 ' CZ ' ' HE2' ' A' ' 35' ' ' LYS . 15.1 m-85 -130.78 123.29 28.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 74.14 110.999 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.449 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.04 130.39 56.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 74.4 109.293 -179.948 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.0 t -76.01 137.74 40.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 60.24 108.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.684 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.3 mm-40 -94.41 30.11 2.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.584 1.177 . . . . 70.12 110.289 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.723 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.82 -65.02 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 60.13 109.326 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.06 -47.18 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 71.53 108.258 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.05 30.71 3.09 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.477 1.111 . . . . 73.13 110.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.1 tt0 -78.47 120.86 23.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 0.818 . . . . 73.44 110.306 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.449 HG22 ' CG ' ' A' ' 8' ' ' LYS . 86.9 t -107.66 120.76 59.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 73.1 109.239 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.3 m -129.45 134.42 63.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 71.21 109.298 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.554 ' HB2' HD11 ' B' ' 19' ' ' LEU . 14.1 tmtt? -97.22 121.07 38.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.539 1.149 . . . . 60.34 109.348 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.77 123.82 16.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 65.24 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.5 tp -88.66 -51.41 5.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 74.25 109.347 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.507 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 5.3 pt-20 -142.89 115.2 8.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 74.34 110.241 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.0 tm-20 -53.07 147.58 9.34 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.432 1.083 . . . . 72.23 110.27 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.65 -60.52 0.16 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.491 1.119 . . . . 73.21 111.024 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 138.62 59.86 0.05 OUTLIER Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.934 -0.866 . . . . 54.44 110.934 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -167.2 -170.48 32.11 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.027 -0.829 . . . . 64.5 111.027 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.484 ' CG2' ' OD1' ' A' ' 32' ' ' ASP . 16.3 m -124.01 168.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 0.772 . . . . 63.12 110.429 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' HG22 ' A' ' 25' ' ' THR . 2.0 mt -116.54 77.32 1.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 72.14 109.271 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 57.5 t -76.23 106.42 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 71.42 109.274 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.451 ' HA ' ' O ' ' B' ' 25' ' ' THR . 29.4 t -119.29 137.78 53.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 73.11 108.285 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.723 ' HB3' HD22 ' A' ' 11' ' ' LEU . 64.6 m 64.3 24.32 13.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.133 . . . . 63.45 108.309 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.55 23.93 77.44 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.469 1.106 . . . . 75.01 110.998 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.78 128.4 23.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 0.734 . . . . 64.3 110.35 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.484 ' OD1' ' CG2' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.04 112.24 2.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 75.01 109.329 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.437 ' HE3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -45.01 145.36 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 65.12 110.954 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.684 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.1 m -93.06 159.2 2.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 74.25 109.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.491 ' HE2' ' CZ ' ' A' ' 7' ' ' TYR . 12.6 mttt -91.4 150.69 21.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 74.02 109.252 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.46 ' CG ' HG12 ' A' ' 6' ' ' VAL . 13.6 mm-40 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 64.54 110.29 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.863 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.271 -0.641 . . . . 52.44 109.271 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 2' ' ' ASN . . . . . 0.409 ' O ' ' O ' ' B' ' 3' ' ' GLU . 5.0 m120 44.15 34.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 73.35 109.276 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 3' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' B' ' 19' ' ' LEU . 29.1 tt0 59.6 149.61 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 63.11 110.363 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.26 -26.47 7.85 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.446 1.091 . . . . 55.13 111.026 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.414 ' CB ' ' HA ' ' B' ' 1' ' ' ALA . 1.5 m-20 -66.81 168.93 8.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 0.779 . . . . 74.21 109.335 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -137.94 143.29 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 74.41 109.314 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.521 ' CZ ' ' HD3' ' B' ' 35' ' ' LYS . 13.2 m-85 -124.62 130.22 52.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 70.44 111.042 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.741 ' HD3' HG22 ' B' ' 15' ' ' VAL . 10.2 tptp -123.19 133.05 54.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 73.15 109.247 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.421 ' N ' ' HD2' ' B' ' 8' ' ' LYS . 54.1 t -72.89 161.24 30.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 75.13 108.331 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.549 ' HG3' HG11 ' B' ' 34' ' ' VAL . 4.2 mm-40 -112.15 28.94 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.11 . . . . 70.43 110.376 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.792 HD23 ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -141.62 -78.51 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 53.01 109.286 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.8 p -67.86 -40.48 83.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 71.24 108.312 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 13' ' ' GLY . . . . . 0.417 ' HA2' ' CE ' ' B' ' 8' ' ' LYS . . . 95.99 33.14 6.45 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.456 1.098 . . . . 61.02 110.967 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 tt0 -81.49 124.95 29.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 72.12 110.292 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.741 HG22 ' HD3' ' B' ' 8' ' ' LYS . 6.9 t -111.51 128.19 68.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 74.12 109.295 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.72 137.24 54.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 53.23 109.262 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.51 ' NZ ' HD23 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -94.4 123.63 37.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 64.31 109.286 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.863 HG11 ' HB1' ' B' ' 1' ' ' ALA . 41.8 t -72.0 121.11 21.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 74.34 109.28 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.554 HD11 ' HB2' ' A' ' 17' ' ' LYS . 66.2 mt -92.62 -46.42 7.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 72.25 109.24 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -141.76 103.34 4.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.079 . . . . 73.23 110.371 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.511 ' HG3' ' HB3' ' B' ' 1' ' ' ALA . 53.8 tt0 -56.55 154.62 8.41 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.125 . . . . 71.15 110.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -122.6 -96.54 1.32 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.447 1.092 . . . . 61.43 111.038 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -175.78 52.86 0.12 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.051 -0.82 . . . . 52.31 111.051 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.99 -165.42 22.26 Favored Glycine 0 CA--C 1.529 0.958 0 N-CA-C 110.976 -0.85 . . . . 70.14 110.976 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.602 HG21 ' HB3' ' B' ' 32' ' ' ASP . 15.1 m -125.13 157.74 35.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 0.756 . . . . 74.11 110.426 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.4 mt -97.18 75.05 2.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 62.21 109.327 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 86.6 t -64.72 105.61 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 53.23 109.341 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 25' ' ' THR . 29.6 t -120.22 129.84 54.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 73.42 108.276 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.792 ' HB3' HD23 ' B' ' 11' ' ' LEU . 64.0 m 62.49 32.7 16.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 73.11 108.347 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.66 21.1 70.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.474 1.109 . . . . 73.31 111.003 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -139.5 122.95 17.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 75.01 110.341 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.602 ' HB3' HG21 ' B' ' 25' ' ' THR . 0.9 OUTLIER -58.24 112.71 1.64 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 73.53 109.403 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.409 ' HG2' ' N ' ' B' ' 8' ' ' LYS . 8.9 ttm -43.64 140.69 1.72 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 55.12 110.986 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.549 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -85.25 159.58 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 62.34 109.307 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.521 ' HD3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -95.35 149.18 21.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 74.4 109.3 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.399 1.062 . . . . 61.41 110.251 -179.962 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.9 mt-10 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.365 -0.235 . . . . 72.1 110.365 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.94 27.42 31.57 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.436 1.085 . . . . 70.43 111.061 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.21 177.64 4.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 73.11 109.249 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.7 t -138.64 146.44 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 52.11 109.273 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.659 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 12.7 m-85 -127.95 121.01 28.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 73.14 111.036 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.435 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.11 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 45.4 109.257 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.0 t -78.79 128.73 33.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 54.21 108.345 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.634 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.0 OUTLIER -88.84 38.92 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 73.15 110.294 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.821 HD13 ' HB3' ' A' ' 29' ' ' CYS . 5.2 mt -140.76 -62.22 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 73.45 109.338 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -92.2 -49.04 6.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.466 1.104 . . . . 62.33 108.264 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.31 31.72 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.433 1.083 . . . . 53.44 111.067 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -80.25 115.0 19.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 72.15 110.254 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.435 HG22 ' CG ' ' A' ' 8' ' ' LYS . 5.3 t -108.32 126.79 65.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 73.15 109.314 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.0 m -131.41 154.58 40.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.161 . . . . 75.01 109.255 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.49 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -107.92 122.93 47.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 72.34 109.356 179.917 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 84.1 t -72.54 118.75 18.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 64.32 109.325 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.49 HD12 ' O ' ' A' ' 17' ' ' LYS . 2.2 mp -98.16 -50.83 4.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 74.22 109.279 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.408 ' O ' ' HA ' ' B' ' 14' ' ' GLN . 14.2 tt0 -127.77 102.44 6.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 74.25 110.309 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -51.28 158.44 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 63.44 110.264 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.44 -63.21 0.09 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.574 1.171 . . . . 63.32 110.999 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 140.93 -11.91 2.86 Favored Glycine 0 CA--C 1.531 1.064 0 N-CA-C 110.999 -0.84 . . . . 72.24 110.999 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.53 -167.22 40.58 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.999 -0.84 . . . . 55.12 110.999 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.2 m -129.04 146.22 51.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 0.798 . . . . 74.32 110.427 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -87.51 93.09 9.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 72.01 109.261 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.422 ' HA ' ' O ' ' A' ' 31' ' ' GLU . 54.1 t -83.45 107.34 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 64.15 109.368 179.879 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 25' ' ' THR . 24.8 t -124.19 137.56 54.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 65.11 108.334 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.821 ' HB3' HD13 ' A' ' 11' ' ' LEU . 55.8 m 65.4 14.16 9.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 74.3 108.273 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 84.75 5.45 86.45 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.127 . . . . 51.34 111.055 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.422 ' O ' ' HA ' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -115.59 163.07 16.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 74.44 110.263 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.36 109.42 20.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.14 . . . . 63.45 109.313 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.4 ttm -44.43 149.58 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 54.41 111.028 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.634 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -102.54 158.52 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 42.45 109.291 -179.96 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.659 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.49 152.26 21.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.23 109.267 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 24.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 72.24 110.275 -179.946 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.291 -0.633 . . . . 61.33 109.291 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 37.9 m-20 69.41 129.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 74.31 109.298 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 mt-10 -57.84 156.45 8.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 74.4 110.294 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.73 40.01 65.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 71.53 111.004 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -124.95 166.27 16.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 0.778 . . . . 73.23 109.287 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.46 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 2.9 t -132.1 144.45 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.572 1.17 . . . . 63.12 109.326 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 11.4 m-85 -130.64 124.84 32.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 74.04 111.071 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.502 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -122.23 131.29 53.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.615 1.197 . . . . 71.32 109.299 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 41.8 t -72.55 138.19 46.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 44.41 108.299 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.772 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.2 mm-40 -89.86 35.82 0.85 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 72.02 110.286 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.881 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.8 tp -145.26 -78.73 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 70.13 109.254 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.1 p -71.3 -39.49 71.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 73.12 108.247 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.99 31.05 6.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.529 1.143 . . . . 73.25 110.998 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.421 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 7.9 tt0 -74.08 115.04 13.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 0.771 . . . . 71.21 110.351 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.502 HG22 ' HB2' ' B' ' 8' ' ' LYS . 79.7 t -102.31 131.54 50.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 61.43 109.271 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -145.73 136.01 18.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 73.13 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.407 ' HB3' HD11 ' A' ' 19' ' ' LEU . 4.4 tmtm? -95.64 121.42 37.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 62.32 109.315 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.45 HG23 ' HD2' ' B' ' 7' ' ' TYR . 40.6 t -65.84 119.99 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 63.21 109.271 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mt -85.98 -57.16 3.14 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 73.42 109.334 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.497 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -134.36 117.53 16.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 61.13 110.292 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -51.03 164.45 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 74.24 110.255 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.53 -87.83 0.25 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 55.14 110.991 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 168.27 47.74 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.013 -0.835 . . . . 54.1 111.013 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.02 -165.22 26.05 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.983 -0.847 . . . . 51.32 110.983 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 4.9 m -127.6 155.95 43.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 0.776 . . . . 75.01 110.401 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -96.24 80.88 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 62.41 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 94.1 t -74.95 105.75 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 73.12 109.351 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' A' ' 25' ' ' THR . 14.0 t -112.22 131.79 55.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 73.12 108.309 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.881 ' HB3' HD23 ' B' ' 11' ' ' LEU . 98.6 m 64.49 27.39 13.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 73.33 108.298 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 21.12 78.46 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.528 1.142 . . . . 71.44 111.02 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -134.28 124.62 26.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 0.782 . . . . 62.41 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.5 110.03 1.02 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 62.35 109.302 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -42.79 144.73 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 64.22 110.983 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.772 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.61 158.05 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 75.13 109.332 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.605 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -89.8 151.6 21.71 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 71.01 109.279 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.46 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 7.8 mm100 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 73.1 110.248 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.321 -0.251 . . . . 71.42 110.321 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.87 34.66 65.73 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.509 1.131 . . . . 74.25 111.065 -179.881 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.64 163.01 19.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 0.754 . . . . 73.34 109.27 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.498 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -129.85 138.53 53.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 74.11 109.347 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.501 ' CZ ' ' HD3' ' A' ' 35' ' ' LYS . 14.3 m-85 -127.0 123.2 36.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 74.32 110.939 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.523 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -118.65 135.48 54.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 62.42 109.394 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.22 142.33 34.75 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.465 1.103 . . . . 71.34 108.327 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.559 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.2 mm-40 -99.28 32.68 2.65 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 70.13 110.287 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.602 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.46 -67.05 0.55 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 62.23 109.302 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.8 p -86.01 -49.38 7.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 74.02 108.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.92 29.43 2.6 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.488 1.117 . . . . 63.24 111.05 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.887 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.6 tt0 -75.18 117.11 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 0.782 . . . . 71.11 110.281 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.523 HG22 ' CG ' ' A' ' 8' ' ' LYS . 77.5 t -108.33 110.71 33.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 62.34 109.263 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.54 HG11 ' OE1' ' A' ' 14' ' ' GLN . 1.5 m -121.94 135.51 61.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 54.55 109.281 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -98.85 120.98 40.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 72.5 109.367 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.402 HG23 ' HD2' ' A' ' 7' ' ' TYR . 78.5 t -70.62 124.34 26.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 73.52 109.338 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.404 ' CD2' ' HB2' ' B' ' 17' ' ' LYS . 1.0 OUTLIER -107.03 -36.77 6.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 70.32 109.256 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -126.62 92.01 3.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 64.13 110.342 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -54.63 156.74 3.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 64.11 110.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.93 -94.13 0.41 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.498 1.124 . . . . 73.14 111.033 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 173.14 48.28 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.024 -0.831 . . . . 53.31 111.024 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLY . . . . . 0.424 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.96 -179.19 29.13 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.035 -0.826 . . . . 44.32 111.035 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.799 HG23 HG23 ' A' ' 27' ' ' VAL . 4.1 t -112.5 166.17 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 0.789 . . . . 74.41 110.451 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.408 HD12 ' CG ' ' A' ' 7' ' ' TYR . 8.5 mt -111.41 73.03 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 64.12 109.29 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.799 HG23 HG23 ' A' ' 25' ' ' THR . 84.6 t -68.94 106.62 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 74.42 109.241 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.418 ' SG ' ' O ' ' B' ' 25' ' ' THR . 12.7 t -121.1 137.36 54.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 74.15 108.323 179.9 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.602 ' HB3' HD22 ' A' ' 11' ' ' LEU . 69.4 m 61.32 24.69 14.76 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.356 1.035 . . . . 64.13 108.266 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.77 25.59 73.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 75.34 110.999 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.28 127.67 19.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 61.42 110.29 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.407 ' OD1' ' OG1' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.09 113.94 3.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 73.25 109.296 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -47.21 141.99 4.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 72.12 111.009 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.559 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -90.98 157.61 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 71.32 109.316 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.501 ' HD3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.65 153.82 20.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 60.54 109.362 179.915 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.498 ' CG ' HG12 ' A' ' 6' ' ' VAL . 18.2 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 73.41 110.352 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.343 -0.614 . . . . 74.13 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 m120 69.24 129.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.412 1.07 . . . . 74.15 109.295 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -56.78 160.9 3.13 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 51.52 110.341 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.84 39.05 89.82 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.525 1.141 . . . . 51.32 111.002 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -124.73 170.11 11.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 75.2 109.322 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.7 t -135.08 145.89 31.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.163 . . . . 73.44 109.33 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.672 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 10.0 m-85 -129.57 123.44 31.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 72.13 111.044 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.463 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.5 OUTLIER -116.46 130.85 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 73.51 109.289 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 54.0 t -73.95 153.19 39.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 62.42 108.3 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.432 ' HG3' HG11 ' B' ' 34' ' ' VAL . 7.6 mm-40 -106.56 32.99 4.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 53.21 110.308 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.491 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -139.85 -70.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.466 1.104 . . . . 75.33 109.241 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.2 p -81.07 -46.56 14.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.148 . . . . 74.22 108.357 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.62 33.01 3.44 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.528 1.143 . . . . 54.51 111.013 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.9 tt0 -79.01 129.07 34.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 61.41 110.329 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.463 HG22 ' HB2' ' B' ' 8' ' ' LYS . 81.7 t -114.16 122.78 68.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 74.43 109.32 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.519 HG21 HG21 ' A' ' 16' ' ' VAL . 1.5 m -129.56 136.71 58.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 53.31 109.322 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CD ' HD22 ' B' ' 19' ' ' LEU . 2.5 tmtt? -93.9 121.49 35.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 73.43 109.291 -179.881 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.2 t -70.41 109.65 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 71.51 109.298 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.472 HD22 ' CD ' ' B' ' 17' ' ' LYS . 2.1 mm? -80.32 -55.58 4.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.429 1.081 . . . . 73.42 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -128.16 108.62 10.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 73.21 110.242 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -61.81 163.86 6.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 75.14 110.237 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.11 -82.6 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.514 1.134 . . . . 44.22 110.996 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 163.27 56.6 0.02 OUTLIER Glycine 0 CA--C 1.531 1.076 0 N-CA-C 110.986 -0.846 . . . . 72.43 110.986 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.55 -169.18 19.65 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.027 -0.829 . . . . 45.52 111.027 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.418 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 1.5 m -125.94 158.64 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 0.79 . . . . 73.4 110.436 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.887 HD21 ' OE1' ' A' ' 14' ' ' GLN . 10.3 mt -105.31 76.57 1.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 72.23 109.306 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 51.0 t -70.01 105.69 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 72.45 109.335 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.424 ' SG ' ' HA3' ' A' ' 24' ' ' GLY . 10.8 t -119.13 137.0 53.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 71.1 108.346 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.491 ' CB ' HD13 ' B' ' 11' ' ' LEU . 80.2 m 60.71 26.76 16.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 70.22 108.356 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.17 26.98 73.51 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.424 1.078 . . . . 33.4 111.018 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 32.6 tt0 -142.99 128.88 19.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 0.72 . . . . 75.12 110.337 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.46 117.22 5.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 52.3 109.318 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.418 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.06 149.97 6.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 75.24 110.99 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.432 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -98.75 160.88 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 72.14 109.318 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.672 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.2 OUTLIER -95.28 150.49 20.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 64.2 109.299 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 8.8 mm100 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 74.22 110.248 -179.96 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.417 ' N ' ' OE1' ' A' ' 21' ' ' GLU . 60.5 mt-10 . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 110.301 -0.259 . . . . 64.32 110.301 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.415 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 68.55 37.27 85.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.512 1.132 . . . . 54.1 110.999 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -123.42 167.25 14.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 0.786 . . . . 73.1 109.29 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.44 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -131.81 148.66 32.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 65.42 109.265 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.446 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 7.0 m-85 -132.71 126.15 31.86 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 72.55 111.045 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.643 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -118.17 134.06 55.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 73.21 109.354 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.5 t -80.54 141.86 34.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 73.21 108.251 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -99.42 34.83 2.09 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.423 1.077 . . . . 71.42 110.328 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.572 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.52 -63.34 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 63.45 109.266 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.2 p -91.12 -48.39 6.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 74.4 108.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.11 27.8 3.31 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.128 . . . . 61.53 111.007 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -72.74 122.09 20.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 0.779 . . . . 74.22 110.298 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.464 HG22 ' CD ' ' A' ' 8' ' ' LYS . 87.9 t -111.58 112.73 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 65.34 109.339 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -121.47 147.7 25.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 72.14 109.328 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.71 ' HB3' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -107.34 124.9 50.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.522 1.139 . . . . 74.44 109.326 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.411 ' N ' ' HD3' ' A' ' 17' ' ' LYS . 95.2 t -72.0 118.52 17.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 74.23 109.271 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.5 tp -92.61 -53.33 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 61.22 109.333 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -125.1 90.37 3.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 72.1 110.296 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.417 ' OE1' ' N ' ' A' ' 3' ' ' GLU . 3.6 pt-20 -44.61 163.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 74.41 110.273 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.31 -121.83 1.71 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.44 1.088 . . . . 53.34 110.934 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -153.37 50.23 0.5 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.006 -0.838 . . . . 74.55 111.006 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.34 -177.59 33.57 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.973 -0.851 . . . . 75.41 110.973 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.449 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -117.03 173.2 6.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 0.76 . . . . 73.4 110.367 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 mt -114.66 78.8 1.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.404 1.065 . . . . 75.15 109.318 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.449 HG23 ' CG2' ' A' ' 25' ' ' THR . 44.2 t -71.89 105.19 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.333 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.402 ' SG ' ' O ' ' B' ' 25' ' ' THR . 19.6 t -117.87 136.15 53.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 72.33 108.29 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.572 ' HB3' HD22 ' A' ' 11' ' ' LEU . 59.9 m 65.21 23.02 12.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 75.13 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 73.61 22.28 78.58 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.413 1.07 . . . . 54.54 111.026 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -138.63 128.43 25.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 0.77 . . . . 72.24 110.275 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.54 114.72 2.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 64.1 109.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.8 ttm -49.32 150.93 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 72.45 110.976 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.643 HG22 ' O ' ' A' ' 8' ' ' LYS . 2.8 m -98.59 164.4 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 65.31 109.321 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.418 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -95.99 151.72 19.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 73.41 109.254 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.44 ' CG ' HG12 ' A' ' 6' ' ' VAL . 23.3 mm-40 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.169 . . . . 71.24 110.257 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.435 ' C ' ' CG ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.286 -0.635 . . . . 65.02 109.286 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 2' ' ' ASN . . . . . 0.435 ' CG ' ' C ' ' B' ' 1' ' ' ALA . 0.7 OUTLIER 43.37 93.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 74.05 109.267 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 42.8 mt-10 -38.51 157.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 73.33 110.351 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.94 39.37 38.53 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.507 1.129 . . . . 70.44 110.991 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.408 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.4 OUTLIER -126.29 164.39 21.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 0.779 . . . . 72.34 109.348 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.7 t -131.22 143.61 40.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 65.33 109.299 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.432 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 13.9 m-85 -127.2 126.85 43.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 63.54 110.968 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.471 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 4.7 tptm -119.66 131.9 55.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 74.52 109.282 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -76.25 149.45 37.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 74.42 108.326 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.519 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.1 mm-40 -105.3 31.74 4.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 74.4 110.318 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.43 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.95 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 74.43 109.316 179.933 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.9 p -88.8 -46.51 8.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 74.51 108.249 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 13' ' ' GLY . . . . . 0.426 ' CA ' ' HE3' ' B' ' 8' ' ' LYS . . . 110.4 28.5 4.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.499 1.124 . . . . 71.11 110.946 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -69.45 123.98 22.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 0.757 . . . . 62.43 110.295 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.471 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 76.4 t -110.82 117.42 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 74.44 109.346 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 m -127.46 151.86 34.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.427 1.08 . . . . 71.24 109.34 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.4 ' HD2' ' O ' ' B' ' 18' ' ' VAL . 0.0 OUTLIER -111.72 124.23 51.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.162 . . . . 73.44 109.256 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.4 ' O ' ' HD2' ' B' ' 17' ' ' LYS . 92.5 t -70.14 115.92 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.159 . . . . 43.23 109.298 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.71 HD11 ' HB3' ' A' ' 17' ' ' LYS . 39.7 mt -91.22 -55.43 3.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.483 1.114 . . . . 73.21 109.261 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -122.07 103.88 9.11 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.503 1.127 . . . . 63.15 110.2 -179.907 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.426 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 6.2 pt-20 -52.63 158.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 54.51 110.304 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -138.97 -124.4 2.2 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.417 1.073 . . . . 23.23 111.0 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -154.34 44.45 0.57 Allowed Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.028 -0.829 . . . . 65.3 111.028 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.49 -175.88 28.92 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.032 -0.827 . . . . 74.43 111.032 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.572 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -117.49 172.27 7.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.765 . . . . 75.21 110.381 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.412 ' N ' HG23 ' B' ' 25' ' ' THR . 3.2 mt -110.97 77.74 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 74.13 109.323 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.582 HG22 ' OD1' ' B' ' 32' ' ' ASP . 73.8 t -70.86 105.72 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.597 1.186 . . . . 75.03 109.327 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.408 ' SG ' ' O ' ' A' ' 25' ' ' THR . 24.0 t -118.01 135.94 53.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 75.01 108.246 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.43 ' CB ' HD13 ' B' ' 11' ' ' LEU . 68.7 m 62.42 26.71 15.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.445 1.091 . . . . 64.32 108.256 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.96 26.23 74.59 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.501 1.126 . . . . 73.4 111.06 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -141.58 124.01 15.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 0.761 . . . . 73.12 110.226 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.582 ' OD1' HG22 ' B' ' 27' ' ' VAL . 1.9 m-20 -58.14 110.64 0.98 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 75.25 109.299 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.426 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -46.01 147.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 75.43 110.992 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.519 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -94.65 160.48 2.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.57 1.168 . . . . 63.23 109.235 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.452 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.1 OUTLIER -95.46 148.89 21.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 74.42 109.317 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.452 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 7.6 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 74.2 110.316 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.9 mt-10 . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 110.279 -0.267 . . . . 73.41 110.279 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.95 35.88 80.16 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.543 1.152 . . . . 72.23 110.982 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -123.44 170.55 10.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 0.804 . . . . 64.52 109.355 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.446 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -134.21 145.48 32.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 73.21 109.249 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.481 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 9.0 m-85 -129.26 123.38 31.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.123 . . . . 75.4 111.063 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.676 ' HB2' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.4 132.04 56.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 70.23 109.355 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.7 t -75.99 134.48 40.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 70.1 108.346 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.73 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.8 mm-40 -91.3 35.03 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 72.44 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.45 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.67 -61.84 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 72.21 109.283 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.1 p -93.2 -45.89 7.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 53.45 108.264 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.14 23.09 5.36 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.474 1.109 . . . . 54.54 111.013 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.46 ' OE1' HD21 ' B' ' 26' ' ' LEU . 6.2 tt0 -68.59 111.64 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.365 0.685 . . . . 75.14 110.377 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.676 HG22 ' HB2' ' A' ' 8' ' ' LYS . 89.3 t -105.82 118.94 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 72.45 109.313 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -125.14 156.85 34.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 71.51 109.3 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.711 ' CB ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -111.02 122.48 48.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 74.44 109.334 -179.94 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.527 ' HA ' HG12 ' B' ' 16' ' ' VAL . 53.5 t -68.82 111.98 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 74.54 109.29 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.472 ' CD1' ' CB ' ' B' ' 17' ' ' LYS . 1.1 mp -80.82 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 63.34 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.529 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.2 pt-20 -130.21 113.65 14.71 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.404 1.065 . . . . 75.14 110.257 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -51.91 165.07 0.22 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.483 1.114 . . . . 64.21 110.312 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.42 -64.51 0.03 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.613 1.196 . . . . 52.32 110.905 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 141.52 56.72 0.03 OUTLIER Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.966 -0.854 . . . . 42.5 110.966 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -172.31 31.94 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.965 -0.854 . . . . 54.42 110.965 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.471 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 2.7 m -125.49 154.4 42.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 0.784 . . . . 71.25 110.42 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.2 mt -99.44 79.01 2.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 53.44 109.297 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 94.7 t -72.68 105.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 73.15 109.271 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.426 ' HA ' ' O ' ' B' ' 25' ' ' THR . 11.6 t -118.56 134.87 54.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 53.2 108.279 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.45 ' HB3' HD22 ' A' ' 11' ' ' LEU . 68.9 m 62.83 31.6 16.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 72.4 108.264 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.54 21.61 68.97 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.128 . . . . 23.32 110.98 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -136.18 126.85 27.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 0.732 . . . . 71.31 110.279 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -61.15 112.76 2.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.088 . . . . 74.31 109.319 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -44.12 145.93 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 75.31 110.988 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.73 HG11 ' HG3' ' A' ' 10' ' ' GLU . 2.5 m -94.96 163.68 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 70.45 109.264 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -92.76 151.83 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 52.45 109.333 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.446 ' CG ' HG12 ' A' ' 6' ' ' VAL . 16.4 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 61.21 110.329 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.516 ' HB1' ' HZ3' ' B' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.309 -0.626 . . . . 72.01 109.309 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 2' ' ' ASN . . . . . 0.413 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.3 p-10 168.37 125.56 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 73.43 109.289 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -48.7 159.72 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.35 110.342 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.57 40.79 96.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.498 1.124 . . . . 62.31 110.93 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.413 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.8 OUTLIER -129.48 164.33 23.95 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 0.773 . . . . 73.24 109.301 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -134.76 139.07 48.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.589 1.18 . . . . 74.0 109.32 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.575 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 13.2 m-85 -123.83 123.74 41.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.425 1.078 . . . . 74.53 111.002 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.534 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -119.06 133.77 55.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 75.32 109.35 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.7 t -77.21 142.24 39.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 72.11 108.274 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.635 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.6 mm-40 -93.13 32.96 1.23 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 72.32 110.34 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.896 HD23 ' HB3' ' B' ' 29' ' ' CYS . 7.8 tp -142.72 -80.63 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 60.31 109.247 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.3 p -67.67 -40.94 84.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 64.2 108.36 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.78 30.73 6.65 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 71.12 111.042 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.426 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 9.0 tt0 -77.29 118.38 19.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 70.35 110.287 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.534 HG22 ' CG ' ' B' ' 8' ' ' LYS . 41.9 t -109.37 124.8 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 64.43 109.329 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.527 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.4 m -134.23 137.93 50.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 71.24 109.338 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CB ' ' CD1' ' A' ' 19' ' ' LEU . 11.7 tmtt? -96.11 121.43 37.87 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 73.45 109.257 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.1 t -67.73 121.75 17.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.54 1.15 . . . . 70.2 109.292 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.711 HD11 ' CB ' ' A' ' 17' ' ' LYS . 5.6 mt -93.4 -53.86 3.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.33 109.338 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 -123.5 116.14 22.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 74.1 110.3 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.432 ' HG3' ' N ' ' B' ' 1' ' ' ALA . 41.8 tt0 -64.03 154.87 32.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 75.41 110.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.422 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -131.79 -98.01 0.73 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.632 1.207 . . . . 64.4 110.952 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 175.79 46.55 0.06 OUTLIER Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.025 -0.83 . . . . 71.22 111.025 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.92 -164.72 13.25 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.027 -0.829 . . . . 53.32 111.027 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.448 ' CG2' ' N ' ' B' ' 26' ' ' LEU . 0.9 OUTLIER -129.03 164.99 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.788 . . . . 52.14 110.365 -179.927 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 ' OE1' ' A' ' 14' ' ' GLN . 6.5 mt -105.61 78.6 1.37 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 73.12 109.31 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 92.9 t -70.95 104.92 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 74.23 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.471 ' HA ' ' O ' ' A' ' 25' ' ' THR . 15.8 t -117.54 135.23 54.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.09 . . . . 64.51 108.289 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.896 ' HB3' HD23 ' B' ' 11' ' ' LEU . 89.4 m 59.8 35.43 22.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 65.3 108.352 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 62.05 21.83 61.93 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.533 1.146 . . . . 62.0 111.033 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -137.27 125.41 23.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 71.33 110.252 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.33 115.47 3.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 73.44 109.301 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.427 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -49.26 151.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.082 . . . . 62.22 110.996 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.635 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -99.23 160.98 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 34.1 109.313 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.575 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -96.49 150.97 20.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 62.23 109.215 -179.928 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 72.22 110.309 179.973 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.269 -0.271 . . . . 74.2 110.269 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 62.11 35.65 91.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 71.44 110.966 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -121.05 169.16 10.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 0.772 . . . . 74.24 109.279 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -132.3 146.64 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 70.11 109.287 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CE2' ' HE2' ' A' ' 35' ' ' LYS . 13.1 m-85 -128.21 126.3 40.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 74.2 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.499 ' HZ2' ' HA2' ' A' ' 13' ' ' GLY . 0.8 OUTLIER -116.1 133.02 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 74.31 109.232 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.4 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 36.7 t -76.2 148.5 37.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.14 . . . . 72.04 108.325 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.466 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.4 mm-40 -100.13 30.82 3.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 73.14 110.358 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.759 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.53 -70.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 63.23 109.293 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.48 ' CB ' ' O ' ' B' ' 22' ' ' GLY . 8.3 p -85.11 -48.14 9.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 63.54 108.297 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.499 ' HA2' ' HZ2' ' A' ' 8' ' ' LYS . . . 114.15 24.65 4.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 75.33 111.04 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.759 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.3 tt0 -63.72 124.31 21.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 70.44 110.29 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.465 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.4 t -111.73 119.46 59.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 73.51 109.308 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.505 HG11 ' OE1' ' A' ' 14' ' ' GLN . 2.1 m -130.47 134.79 61.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 75.34 109.282 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.896 ' HB2' HD11 ' B' ' 19' ' ' LEU . 10.4 tmtt? -97.51 120.62 38.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 75.22 109.287 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.484 HG22 ' CG1' ' B' ' 16' ' ' VAL . 71.1 t -70.49 124.16 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 74.55 109.317 179.921 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.598 HD23 ' HA ' ' B' ' 16' ' ' VAL . 0.5 OUTLIER -96.46 -39.81 9.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 70.1 109.263 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 9.5 pt-20 -148.73 98.9 2.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.576 1.173 . . . . 42.22 110.306 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -49.35 165.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 75.11 110.278 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.26 -70.59 0.1 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.508 1.13 . . . . 32.32 111.009 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.39 53.5 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.011 -0.836 . . . . 33.42 111.011 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.16 -167.97 27.62 Favored Glycine 0 CA--C 1.531 1.032 0 N-CA-C 110.998 -0.841 . . . . 52.23 110.998 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.8 m -123.66 159.53 29.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 0.779 . . . . 72.34 110.415 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.3 mt -103.59 77.92 1.53 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 62.21 109.278 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.2 t -70.59 106.66 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 72.43 109.333 179.926 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 14.4 t -117.43 136.92 52.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 64.21 108.285 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.759 ' HB3' HD13 ' A' ' 11' ' ' LEU . 65.4 m 59.03 30.42 20.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 64.2 108.282 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.31 31.18 78.24 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.495 1.122 . . . . 74.34 111.014 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -146.98 123.72 11.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.578 0.811 . . . . 64.23 110.252 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.11 116.63 3.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 73.13 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.419 ' HG2' ' HB3' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -52.08 143.34 14.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 1.124 . . . . 75.11 110.995 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.466 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -92.48 161.26 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 75.23 109.259 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.57 ' HE2' ' CE2' ' A' ' 7' ' ' TYR . 8.2 mttt -94.54 153.18 18.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 41.11 109.321 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 8.9 mm100 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 74.24 110.284 -179.985 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.667 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.258 -0.645 . . . . 74.4 109.258 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 16.6 m-20 -127.53 146.53 50.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 74.53 109.32 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -51.72 155.86 1.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 70.23 110.272 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.405 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 62.68 36.27 93.04 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.495 1.122 . . . . 70.24 111.045 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -108.55 178.39 4.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 73.23 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.9 t -137.63 137.19 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 65.11 109.288 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.667 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 7.2 m-85 -125.81 122.6 36.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 72.32 110.96 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.43 ' C ' ' HG3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -116.46 132.87 56.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 73.03 109.352 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.5 t -75.15 153.62 38.12 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.492 1.12 . . . . 72.35 108.366 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.486 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.0 mm-40 -107.38 33.28 4.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 71.14 110.26 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.423 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -140.58 -71.09 0.37 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.107 . . . . 72.22 109.316 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.9 p -78.83 -50.05 11.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 64.33 108.287 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.91 33.21 2.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.535 1.147 . . . . 71.34 111.027 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -81.27 125.35 30.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.5 0.764 . . . . 74.45 110.273 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.515 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 2.2 t -113.57 124.61 70.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 72.44 109.329 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.598 ' HA ' HD23 ' A' ' 19' ' ' LEU . 2.3 m -133.18 135.98 55.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.122 . . . . 63.24 109.301 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.405 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 0.0 OUTLIER -92.28 121.4 33.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 55.0 109.266 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.423 HG23 ' HD2' ' B' ' 7' ' ' TYR . 38.0 t -71.95 121.11 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 60.35 109.354 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.896 HD11 ' HB2' ' A' ' 17' ' ' LYS . 4.7 mt -94.82 -50.43 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.148 . . . . 62.02 109.278 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -125.88 116.26 21.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 63.21 110.347 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 pt-20 -73.7 167.37 21.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 72.32 110.312 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.507 ' O ' ' C ' ' B' ' 23' ' ' GLY . . . -177.45 52.79 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 54.41 111.001 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 23' ' ' GLY . . . . . 0.507 ' C ' ' O ' ' B' ' 22' ' ' GLY . . . 28.97 75.81 0.02 OUTLIER Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.03 -0.828 . . . . 71.03 111.03 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -155.37 158.65 28.59 Favored Glycine 0 CA--C 1.531 1.037 0 N-CA-C 111.072 -0.811 . . . . 70.22 111.072 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.807 ' CG2' HG23 ' B' ' 27' ' ' VAL . 1.1 t -110.06 162.27 14.72 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.604 0.826 . . . . 65.44 110.421 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.759 HD21 ' OE1' ' A' ' 14' ' ' GLN . 27.7 mt -116.23 68.29 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.415 1.072 . . . . 70.23 109.314 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.807 HG23 ' CG2' ' B' ' 25' ' ' THR . 96.2 t -64.14 106.19 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 52.2 109.293 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -122.08 134.52 54.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.098 . . . . 72.42 108.269 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.423 ' CB ' HD13 ' B' ' 11' ' ' LEU . 86.9 m 61.05 27.72 17.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 74.2 108.344 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.07 27.94 73.39 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.529 1.143 . . . . 71.33 110.979 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -144.28 119.76 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 75.03 110.302 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 8.7 p-10 -54.2 114.25 1.55 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.471 1.107 . . . . 62.45 109.205 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.441 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -48.3 148.2 1.98 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 62.04 110.959 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.486 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.3 m -97.3 161.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 54.31 109.35 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.478 ' HZ2' ' C ' ' B' ' 36' ' ' GLN . 0.3 OUTLIER -95.43 150.28 20.47 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.123 . . . . 74.43 109.307 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.478 ' C ' ' HZ2' ' B' ' 35' ' ' LYS . 7.9 mm100 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 74.0 110.287 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.292 -0.262 . . . . 51.12 110.292 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.432 ' C ' ' HZ2' ' A' ' 17' ' ' LYS . . . 75.42 29.51 59.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.532 1.145 . . . . 72.12 111.038 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -118.98 160.56 21.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 72.53 109.321 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -124.73 146.43 30.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 73.03 109.37 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.441 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 8.9 m-85 -125.77 127.27 45.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 70.22 111.052 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.704 ' O ' HG22 ' A' ' 34' ' ' VAL . 13.0 tptp -118.38 136.68 53.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 75.32 109.212 -179.919 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.3 t -81.12 142.95 32.77 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 61.33 108.228 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.681 ' HG3' HG11 ' A' ' 34' ' ' VAL . 7.5 mm-40 -99.8 28.81 4.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 64.41 110.283 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.756 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.2 OUTLIER -129.59 -65.62 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 65.5 109.261 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 22.7 p -90.19 -49.75 6.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 63.43 108.35 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.477 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 116.08 30.27 2.16 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.437 1.086 . . . . 65.41 110.978 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.403 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 1.7 tt0 -75.34 126.63 31.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 71.33 110.308 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.815 HG12 HD21 ' B' ' 19' ' ' LEU . 24.8 t -111.88 130.07 66.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 74.4 109.272 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.459 HG12 HG22 ' B' ' 18' ' ' VAL . 1.0 OUTLIER -135.21 152.83 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.367 1.042 . . . . 62.5 109.331 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.432 ' HZ2' ' C ' ' A' ' 4' ' ' GLY . 1.3 tppt? -108.55 112.37 24.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 62.33 109.329 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 40.6 t -63.09 109.26 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 42.1 109.306 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -78.22 -58.22 3.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.51 1.131 . . . . 33.23 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.0 pt-20 -138.98 114.69 9.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 63.31 110.264 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -50.42 161.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 64.13 110.31 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -130.98 -61.61 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.544 1.152 . . . . 75.24 110.95 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 152.42 -21.14 0.83 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.018 -0.833 . . . . 32.11 111.018 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -94.2 -168.89 37.6 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.037 -0.825 . . . . 63.24 111.037 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.441 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.1 m -124.93 165.53 17.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 0.771 . . . . 74.15 110.356 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' HG22 ' A' ' 25' ' ' THR . 3.8 mt -104.66 77.05 1.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 74.3 109.323 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 63.8 t -71.79 105.87 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 72.5 109.294 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.438 ' HA ' ' O ' ' B' ' 25' ' ' THR . 42.7 t -120.25 137.98 53.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 52.12 108.319 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.756 ' HB3' HD22 ' A' ' 11' ' ' LEU . 50.6 m 65.83 16.23 10.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 74.41 108.326 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 80.78 17.88 71.69 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.425 1.078 . . . . 30.14 111.024 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -135.66 128.39 30.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 0.748 . . . . 73.33 110.295 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.4 ' O ' ' O ' ' A' ' 33' ' ' MET . 0.3 OUTLIER -58.8 107.11 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.611 1.195 . . . . 72.13 109.307 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.4 ' O ' ' O ' ' A' ' 32' ' ' ASP . 19.2 ttm -38.33 158.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 61.3 111.03 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.704 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.2 m -106.65 161.06 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 74.14 109.356 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.55 145.97 29.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 62.24 109.252 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 5.6 mm100 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.571 1.17 . . . . 74.43 110.292 -179.982 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.267 -0.642 . . . . 54.54 109.267 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 2' ' ' ASN . . . . . 0.538 ' ND2' ' OE1' ' B' ' 21' ' ' GLU . 0.1 OUTLIER -166.08 139.23 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 63.54 109.34 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -42.15 122.26 2.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 75.01 110.317 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.7 -21.17 41.55 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.48 1.112 . . . . 75.2 110.985 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.41 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -55.0 161.02 1.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 53.11 109.305 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.8 t -130.88 135.9 59.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 71.05 109.294 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.535 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 9.6 m-85 -125.12 127.24 46.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 64.11 110.993 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.692 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.5 OUTLIER -123.65 132.48 53.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 74.55 109.274 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 49.4 t -74.15 151.9 39.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.103 . . . . 51.13 108.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.708 ' HG3' HG11 ' B' ' 34' ' ' VAL . 3.6 mm-40 -103.36 32.1 3.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 73.43 110.295 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.877 HD23 ' HB3' ' B' ' 29' ' ' CYS . 7.2 tp -142.35 -77.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 71.32 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 20.7 p -70.84 -41.82 70.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 71.12 108.265 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 99.93 31.89 5.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.379 1.05 . . . . 74.1 110.98 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.405 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.0 tt0 -76.36 121.52 23.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 0.771 . . . . 64.12 110.246 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.588 HG22 ' HB2' ' B' ' 8' ' ' LYS . 64.6 t -110.11 129.5 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.095 . . . . 44.22 109.271 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.7 m -141.3 136.02 32.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 74.32 109.29 179.919 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.24 115.41 28.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 64.33 109.366 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.459 HG22 HG12 ' A' ' 16' ' ' VAL . 3.5 t -67.79 125.59 25.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.594 1.184 . . . . 55.52 109.349 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.815 HD21 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -104.32 -35.6 7.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 73.04 109.317 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -128.75 94.97 3.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 75.44 110.369 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.538 ' OE1' ' ND2' ' B' ' 2' ' ' ASN . 41.7 tt0 -55.57 144.08 27.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.625 1.203 . . . . 71.31 110.319 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.436 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -124.57 -143.69 6.21 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.552 1.157 . . . . 65.51 111.01 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.72 49.25 0.92 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.01 -0.836 . . . . 71.04 111.01 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.4 -173.74 26.21 Favored Glycine 0 CA--C 1.531 1.078 0 N-CA-C 111.003 -0.839 . . . . 42.4 111.003 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.438 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 18.5 m -124.07 154.36 40.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 0.81 . . . . 75.22 110.399 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 mt -93.63 77.12 4.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.501 1.126 . . . . 75.1 109.278 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -69.27 105.39 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 74.32 109.294 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.441 ' HA ' ' O ' ' A' ' 25' ' ' THR . 26.5 t -120.46 131.71 54.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 70.12 108.291 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.877 ' HB3' HD23 ' B' ' 11' ' ' LEU . 69.0 m 62.85 32.48 15.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 71.34 108.333 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.42 19.25 66.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.556 1.16 . . . . 75.14 110.96 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 21.9 tt0 -136.98 123.09 20.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 71.55 110.286 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.31 109.49 0.78 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.522 1.139 . . . . 65.52 109.338 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 148.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 73.23 110.959 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.708 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -94.11 162.24 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 53.33 109.26 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.535 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -97.82 151.04 20.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 75.11 109.34 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 61.21 110.311 -179.981 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.282 -0.266 . . . . 64.42 110.282 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 108.02 -24.64 22.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 45.12 111.094 -179.915 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -70.71 138.55 50.67 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 0.769 . . . . 54.03 109.271 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' N ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -101.42 161.5 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 62.3 109.328 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.464 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 16.2 m-85 -138.99 134.63 33.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 72.12 111.051 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.672 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -126.08 136.25 52.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 75.4 109.287 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.405 ' N ' ' HG3' ' A' ' 8' ' ' LYS . 41.8 t -82.4 142.17 32.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 73.22 108.273 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.586 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.9 mm-40 -99.69 31.8 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 73.15 110.36 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.461 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -133.49 -64.28 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 75.5 109.301 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.4 p -91.67 -48.46 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 54.04 108.338 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 117.1 23.26 3.93 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.462 1.101 . . . . 71.14 111.023 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.444 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -62.11 124.44 20.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 0.786 . . . . 62.02 110.357 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.43 HG22 ' HD3' ' A' ' 8' ' ' LYS . 71.0 t -114.49 115.97 51.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 64.13 109.225 -179.902 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.2 m -128.6 153.83 38.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 71.42 109.312 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.44 122.92 48.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 64.42 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.46 ' HA ' HG12 ' B' ' 16' ' ' VAL . 86.8 t -73.23 115.65 14.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.517 1.136 . . . . 65.42 109.315 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.467 ' CD1' ' HB2' ' B' ' 17' ' ' LYS . 0.2 OUTLIER -94.49 -58.9 2.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 74.02 109.279 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -117.85 92.45 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 74.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.49 157.99 0.66 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.554 1.159 . . . . 71.45 110.33 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.91 -112.31 1.35 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.42 1.075 . . . . 41.33 110.984 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -164.29 51.32 0.29 Allowed Glycine 0 CA--C 1.531 1.072 0 N-CA-C 111.019 -0.832 . . . . 75.51 111.019 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.51 -170.24 21.42 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.024 -0.831 . . . . 73.45 111.024 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.476 HG21 ' CB ' ' A' ' 32' ' ' ASP . 3.4 m -126.72 145.83 50.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 0.769 . . . . 71.42 110.363 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -86.72 76.37 9.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.59 1.181 . . . . 72.32 109.3 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 71.8 t -68.54 105.11 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 71.02 109.252 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.408 ' HA ' ' O ' ' B' ' 25' ' ' THR . 34.3 t -120.97 134.05 55.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.522 1.139 . . . . 73.52 108.333 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.461 ' HB3' HD22 ' A' ' 11' ' ' LEU . 33.9 m 64.15 28.33 14.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 51.04 108.295 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.18 21.06 75.51 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 74.53 111.036 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -137.83 129.1 27.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 0.745 . . . . 43.42 110.34 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.476 ' CB ' HG21 ' A' ' 25' ' ' THR . 0.5 OUTLIER -61.02 104.81 0.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 70.3 109.26 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -39.27 147.46 0.07 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.119 . . . . 53.04 110.995 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.672 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.4 m -91.49 161.3 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 72.21 109.326 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.413 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -106.65 150.65 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 63.41 109.363 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.413 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 20.5 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 61.33 110.251 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.717 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.338 -0.616 . . . . 61.02 109.338 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 2' ' ' ASN . . . . . 0.507 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.4 p30 44.04 100.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 73.31 109.276 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 3' ' ' GLU . . . . . 0.472 ' C ' ' O ' ' B' ' 2' ' ' ASN . 46.3 mt-10 -33.63 149.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 54.02 110.235 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.17 29.84 36.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.579 1.174 . . . . 54.14 111.016 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.409 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -125.0 169.73 11.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 0.746 . . . . 61.52 109.26 -179.936 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -133.11 146.61 32.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 74.4 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.49 ' HE2' HG21 ' B' ' 18' ' ' VAL . 18.7 m-85 -128.02 121.28 29.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 74.04 110.957 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.497 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -114.49 128.42 56.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 72.03 109.268 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.0 t -72.75 137.42 45.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.153 . . . . 63.44 108.302 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.781 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.3 mm-40 -91.58 33.65 1.0 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 75.11 110.257 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.851 HD13 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.78 0.61 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 75.52 109.384 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.8 p -93.71 -44.32 8.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 75.22 108.34 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 13' ' ' GLY . . . . . 0.649 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 116.18 16.77 6.52 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.555 1.159 . . . . 73.54 111.032 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.57 107.85 0.29 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 0.729 . . . . 62.4 110.271 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.649 HG23 ' O ' ' B' ' 13' ' ' GLY . 73.1 t -105.05 111.03 32.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 61.13 109.262 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.46 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.1 m -124.57 145.36 31.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 73.24 109.246 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.467 ' HB2' ' CD1' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -101.97 123.89 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 65.1 109.248 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.717 HG11 ' HB1' ' B' ' 1' ' ' ALA . 65.9 t -67.6 117.06 8.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.3 109.262 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.68 -53.91 4.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 64.35 109.25 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' B' ' 20' ' ' GLU . 0.1 OUTLIER -131.41 117.89 19.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 73.43 110.322 179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.689 ' HG3' ' HB3' ' B' ' 1' ' ' ALA . 74.2 tt0 -58.31 155.27 11.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 75.35 110.308 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.435 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -139.12 -133.65 3.07 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.479 1.112 . . . . 71.2 110.986 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -144.55 50.25 0.66 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.974 -0.851 . . . . 74.34 110.974 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 24' ' ' GLY . . . . . 0.402 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.56 -175.0 32.12 Favored Glycine 0 CA--C 1.529 0.943 0 N-CA-C 110.997 -0.841 . . . . 51.41 110.997 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.408 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 26.4 m -125.1 165.65 17.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.408 0.711 . . . . 75.13 110.454 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.403 ' N ' HG22 ' B' ' 25' ' ' THR . 2.1 mt -106.63 81.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 74.23 109.356 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 75.4 t -76.25 106.64 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 71.5 109.317 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 25' ' ' THR . 27.6 t -120.17 134.61 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 72.42 108.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.851 ' HB3' HD13 ' B' ' 11' ' ' LEU . 54.1 m 62.3 32.23 17.13 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.111 . . . . 44.34 108.274 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.77 24.82 68.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.547 1.154 . . . . 71.45 111.037 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -141.29 124.04 16.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.566 0.804 . . . . 50.1 110.296 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.16 112.79 2.04 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.479 1.112 . . . . 72.11 109.234 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.404 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 5.7 ttm -41.52 143.67 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 65.52 110.964 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.781 HG11 ' HG3' ' B' ' 10' ' ' GLU . 0.9 OUTLIER -93.1 156.08 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 74.33 109.281 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.428 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 0.0 OUTLIER -87.7 145.36 26.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.091 . . . . 75.41 109.288 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.428 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 8.1 mm100 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.383 1.052 . . . . 73.31 110.249 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.2 mt-10 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.344 -0.243 . . . . 74.34 110.344 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.82 34.27 77.19 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 35.44 110.995 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.69 170.6 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 73.32 109.256 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.487 HG12 ' CG ' ' A' ' 36' ' ' GLN . 4.1 t -130.4 146.16 34.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 61.0 109.299 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.574 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 6.6 m-85 -133.24 122.23 23.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 75.11 111.048 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.852 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -116.53 131.25 57.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 63.31 109.312 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.2 t -77.93 133.4 38.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.161 . . . . 63.14 108.352 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.762 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.2 mm-40 -89.85 30.26 1.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.562 1.164 . . . . 73.25 110.326 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.607 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -129.92 -62.85 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 65.22 109.289 -179.93 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 9.6 p -96.48 -44.23 7.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 64.14 108.345 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.499 ' O ' HG23 ' A' ' 15' ' ' VAL . . . 114.99 19.95 5.81 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 75.41 110.993 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.81 116.06 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 63.21 110.276 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.786 ' O ' HD22 ' B' ' 19' ' ' LEU . 10.9 t -107.3 118.9 55.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 74.45 109.266 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.521 ' CG1' HG22 ' B' ' 18' ' ' VAL . 0.9 OUTLIER -130.49 137.43 56.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 72.44 109.263 179.933 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.526 ' N ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -97.23 115.7 28.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 54.53 109.264 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.416 HG23 ' HD2' ' A' ' 7' ' ' TYR . 38.2 t -65.3 118.07 7.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 64.23 109.276 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.417 ' C ' HD12 ' A' ' 19' ' ' LEU . 1.3 tp -92.15 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 51.23 109.288 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -122.75 91.73 3.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 43.2 110.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.1 tm-20 -65.2 155.93 33.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 54.51 110.291 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -129.54 -96.43 0.8 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.519 1.137 . . . . 71.31 111.012 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.73 55.17 0.28 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.048 -0.821 . . . . 73.21 111.048 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -157.1 178.22 33.59 Favored Glycine 0 CA--C 1.531 1.06 0 N-CA-C 110.986 -0.845 . . . . 73.01 110.986 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.635 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -116.36 172.16 7.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 0.766 . . . . 74.02 110.385 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.7 mt -115.19 76.33 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 62.11 109.278 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.635 HG23 ' CG2' ' A' ' 25' ' ' THR . 85.0 t -69.82 106.29 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 65.22 109.273 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.445 ' CB ' ' O ' ' B' ' 25' ' ' THR . 46.9 t -121.05 135.5 55.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 71.14 108.291 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.607 ' HB3' HD22 ' A' ' 11' ' ' LEU . 32.8 m 66.03 22.04 11.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 72.3 108.258 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 75.82 17.15 80.22 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.501 1.125 . . . . 34.23 110.993 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -135.84 131.43 35.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.776 . . . . 70.52 110.304 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.6 111.89 2.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 64.42 109.299 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.9 ttm -41.13 153.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 73.03 110.947 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.852 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.5 m -98.91 162.05 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 42.3 109.312 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.574 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -94.03 153.63 18.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 73.22 109.288 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.487 ' CG ' HG12 ' A' ' 6' ' ' VAL . 27.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 74.4 110.26 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.478 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.272 -0.64 . . . . 70.44 109.272 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -137.28 149.32 47.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.12 109.288 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -50.35 159.55 0.47 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 73.11 110.264 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.45 30.2 77.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.558 1.161 . . . . 40.42 111.021 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -109.55 168.58 9.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 0.756 . . . . 74.04 109.351 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.43 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 3.2 t -132.63 135.87 56.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 74.33 109.2 -179.907 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.478 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 9.1 m-85 -126.4 121.09 31.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 64.22 110.979 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.632 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -117.22 132.59 56.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 73.23 109.304 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.3 t -74.55 139.34 43.68 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.555 1.159 . . . . 64.52 108.378 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.712 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.3 mm-40 -90.36 35.48 0.87 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 70.02 110.341 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.846 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.7 tp -143.16 -77.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 74.32 109.298 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -75.55 -40.58 56.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 71.23 108.373 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 13' ' ' GLY . . . . . 0.591 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 106.58 20.57 8.89 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.536 1.148 . . . . 22.33 111.028 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.404 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.2 OUTLIER -59.33 107.25 0.54 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.551 0.795 . . . . 75.43 110.322 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' B' ' 8' ' ' LYS . 98.8 t -104.5 116.02 47.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 61.22 109.318 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' A' ' 16' ' ' VAL . 1.9 m -126.67 136.02 62.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 63.53 109.362 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.55 ' O ' HD13 ' B' ' 19' ' ' LEU . 0.2 OUTLIER -98.62 114.93 27.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 73.55 109.327 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.521 HG22 ' CG1' ' A' ' 16' ' ' VAL . 87.1 t -74.72 131.8 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 72.24 109.313 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.786 HD22 ' O ' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -120.8 -8.48 9.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 72.21 109.28 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.554 ' OE1' HG21 ' A' ' 15' ' ' VAL . 6.0 tt0 -145.25 107.13 4.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 72.22 110.242 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.3 pt-20 -71.2 159.7 34.18 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.537 1.148 . . . . 65.02 110.26 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.59 -105.3 0.57 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.497 1.123 . . . . 70.55 111.066 179.858 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -172.31 47.86 0.17 Allowed Glycine 0 CA--C 1.531 1.065 0 N-CA-C 110.936 -0.866 . . . . 75.02 110.936 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 24' ' ' GLY . . . . . 0.407 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.77 -178.14 33.5 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.01 -0.836 . . . . 62.21 111.01 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.602 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -116.53 172.91 6.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.535 0.785 . . . . 65.2 110.452 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.7 mt -112.49 76.59 0.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 70.34 109.342 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.602 HG23 ' CG2' ' B' ' 25' ' ' THR . 75.8 t -69.34 106.24 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 71.25 109.326 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.402 ' HA ' ' O ' ' A' ' 25' ' ' THR . 36.0 t -118.06 132.31 56.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 72.44 108.293 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.846 ' HB3' HD23 ' B' ' 11' ' ' LEU . 95.9 m 62.63 29.15 16.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.04 108.255 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.05 18.7 74.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.567 1.167 . . . . 45.3 111.038 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 58.2 tt0 -135.47 125.94 26.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 73.41 110.286 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.26 114.58 2.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.441 1.088 . . . . 75.21 109.283 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.405 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 7.5 ttm -45.42 148.37 0.68 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.639 1.212 . . . . 74.43 110.994 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.712 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -95.48 158.7 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 72.24 109.261 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.418 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 6.7 tmtt? -90.96 148.3 22.52 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.533 1.146 . . . . 63.34 109.253 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.43 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 12.5 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 75.33 110.238 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 110.274 -0.269 . . . . 74.31 110.274 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.55 34.57 79.21 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.481 1.113 . . . . 73.51 110.995 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -116.65 164.94 13.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 0.76 . . . . 71.04 109.308 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.01 147.89 33.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 41.32 109.267 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.471 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 6.1 m-85 -131.64 128.05 38.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 74.14 110.977 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.473 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 11.1 tptp -117.29 137.33 52.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 74.25 109.301 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.401 ' N ' ' HD2' ' A' ' 8' ' ' LYS . 47.5 t -82.08 145.12 30.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 52.4 108.35 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.431 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.5 mm-40 -100.57 33.35 2.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 63.31 110.305 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.556 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.69 -70.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 45.23 109.281 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.9 p -82.17 -51.44 7.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 63.52 108.232 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.473 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 114.61 33.71 1.69 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.525 1.141 . . . . 54.43 110.99 -179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.521 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.4 tt0 -79.75 130.95 35.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 71.53 110.352 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.748 HG12 HD21 ' B' ' 19' ' ' LEU . 39.4 t -115.84 123.78 71.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.573 1.171 . . . . 75.22 109.338 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.538 ' HA ' HD23 ' B' ' 19' ' ' LEU . 1.6 m -130.49 138.42 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 72.33 109.324 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -103.28 112.4 25.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 72.12 109.274 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.784 HG22 HG12 ' B' ' 16' ' ' VAL . 42.8 t -62.44 121.4 11.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 73.33 109.296 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.838 HD21 HG12 ' B' ' 15' ' ' VAL . 0.6 OUTLIER -90.51 -37.01 14.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.112 . . . . 74.24 109.283 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.511 ' CD ' ' CG2' ' B' ' 15' ' ' VAL . 3.5 pt-20 -149.44 114.59 5.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 73.4 110.248 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 48.1 tt0 -56.86 153.05 11.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 72.21 110.262 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -126.08 -61.48 0.16 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.47 1.107 . . . . 52.03 111.017 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 137.57 57.17 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 N-CA-C 110.968 -0.853 . . . . 42.34 110.968 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.64 -169.25 27.96 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.995 -0.842 . . . . 45.23 110.995 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.455 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 31.3 m -123.88 160.25 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 73.32 110.465 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 5.1 mt -108.52 77.43 1.09 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 55.22 109.319 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 95.9 t -72.33 105.11 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 64.34 109.328 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.446 ' HA ' ' O ' ' B' ' 25' ' ' THR . 35.6 t -120.3 136.88 54.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 61.14 108.359 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.556 ' HB3' HD13 ' A' ' 11' ' ' LEU . 63.0 m 63.5 23.91 13.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 73.52 108.301 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.55 25.28 74.57 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.522 1.139 . . . . 63.24 110.976 179.921 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.4 127.29 19.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.44 0.729 . . . . 74.55 110.334 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ASP . . . . . 0.439 ' OD1' HG23 ' A' ' 25' ' ' THR . 1.3 t0 -60.77 110.92 1.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 63.12 109.34 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.93 145.28 2.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.408 1.068 . . . . 73.35 110.97 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.471 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -95.45 161.96 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 75.41 109.333 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.89 146.09 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 74.41 109.333 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.04 110.302 179.988 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.438 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.47 0.533 0 N-CA-C 107.61 -1.255 . . . . 74.34 107.61 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 44.1 m-80 -130.14 146.39 51.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 109.278 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -45.11 152.1 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 74.45 110.243 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.69 31.24 70.45 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 63.32 110.99 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -102.8 174.41 5.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 0.802 . . . . 74.21 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.569 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 4.2 t -138.91 132.54 39.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 73.41 109.316 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.631 ' O ' ' HE3' ' B' ' 33' ' ' MET . 6.9 m-85 -123.94 120.91 33.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 73.32 111.071 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.508 ' HB2' HG13 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -115.15 134.22 55.35 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.453 1.096 . . . . 75.35 109.258 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 9' ' ' CYS . . . . . 0.417 ' HB2' ' SD ' ' B' ' 33' ' ' MET . 49.7 t -77.97 140.67 39.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.143 . . . . 64.43 108.274 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.724 ' HG3' HG11 ' B' ' 34' ' ' VAL . 0.9 OUTLIER -91.2 32.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 63.4 110.244 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.905 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.2 tp -142.11 -82.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 72.21 109.321 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 18.8 p -65.6 -41.4 92.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 74.43 108.355 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.75 30.89 6.58 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.477 1.111 . . . . 50.4 110.976 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 14' ' ' GLN . . . . . 0.411 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 10.7 tt0 -79.13 119.28 22.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 74.51 110.324 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.838 HG12 HD21 ' A' ' 19' ' ' LEU . 2.0 t -110.41 121.66 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.133 . . . . 52.3 109.26 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.784 HG12 HG22 ' A' ' 18' ' ' VAL . 3.1 m -127.33 136.6 60.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 75.24 109.265 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.26 113.04 24.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 62.32 109.309 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.473 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.2 t -69.04 123.68 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 60.34 109.319 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.748 HD21 HG12 ' A' ' 15' ' ' VAL . 0.5 OUTLIER -103.33 -39.28 6.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 72.12 109.31 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -122.44 104.39 9.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 74.43 110.296 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.427 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 44.8 tt0 -59.99 151.43 26.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 63.13 110.359 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.427 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -132.44 -146.42 5.65 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.557 1.161 . . . . 64.13 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.83 44.78 1.16 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.969 -0.853 . . . . 73.3 110.969 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.24 -171.22 22.32 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.953 -0.859 . . . . 64.44 110.953 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.446 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 16.9 m -124.6 162.55 23.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 0.729 . . . . 74.01 110.402 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.521 HD21 ' OE1' ' A' ' 14' ' ' GLN . 2.9 mt -100.73 79.24 2.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 64.35 109.269 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.97 105.56 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 73.02 109.288 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.455 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.8 t -117.77 133.37 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 65.31 108.306 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.905 ' HB3' HD23 ' B' ' 11' ' ' LEU . 84.2 m 58.25 39.56 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 60.45 108.312 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.52 22.8 53.09 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.497 1.123 . . . . 75.53 111.074 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -138.17 121.28 16.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 73.3 110.343 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.07 110.62 0.97 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 72.03 109.301 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.631 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -42.15 148.98 0.17 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 72.21 110.994 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.724 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -95.91 158.56 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 42.53 109.284 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.569 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 0.8 OUTLIER -92.17 151.08 20.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 64.24 109.299 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 22.9 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 63.22 110.315 179.962 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.289 -0.264 . . . . 63.13 110.289 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.9 37.2 87.87 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 72.53 110.986 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -119.81 171.45 8.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 0.785 . . . . 64.13 109.3 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.2 t -130.9 145.05 36.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.42 1.075 . . . . 75.52 109.326 179.917 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.667 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 10.2 m-85 -130.72 118.41 20.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.39 1.056 . . . . 70.34 111.023 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.449 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -112.21 132.42 54.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 74.44 109.301 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.408 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 41.9 t -75.08 139.26 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 41.32 108.297 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.613 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.3 mm-40 -94.23 33.32 1.39 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.462 1.101 . . . . 74.5 110.335 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.621 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.41 -66.15 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 70.12 109.354 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -86.74 -45.83 10.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 73.03 108.36 179.918 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.47 29.78 4.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.127 . . . . 73.32 110.987 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -79.36 120.11 23.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 61.34 110.283 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.535 HG12 HD21 ' B' ' 19' ' ' LEU . 4.9 t -107.86 128.71 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 72.11 109.356 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.655 ' HA ' HD23 ' B' ' 19' ' ' LEU . 2.7 m -135.22 134.96 52.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 71.43 109.339 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -91.5 113.68 26.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 70.24 109.285 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.427 HG23 ' HD2' ' A' ' 7' ' ' TYR . 48.6 t -64.32 119.28 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 72.21 109.265 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tp -85.38 -56.46 3.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 73.2 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.1 pt-20 -137.07 107.61 6.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.601 1.188 . . . . 73.43 110.32 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.2 tm-20 -57.24 156.98 6.73 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.45 1.094 . . . . 65.12 110.316 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -124.88 -79.65 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 74.21 110.999 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 169.98 55.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.024 0 N-CA-C 110.986 -0.846 . . . . 73.23 110.986 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.4 -174.16 34.72 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.994 -0.843 . . . . 64.34 110.994 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.426 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.4 m -122.6 153.12 39.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 64.22 110.382 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.1 mt -93.79 83.47 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 73.4 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 59.3 t -80.64 105.56 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 62.03 109.265 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.472 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.4 t -119.58 139.5 52.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 75.13 108.306 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.621 ' HB3' HD22 ' A' ' 11' ' ' LEU . 62.9 m 62.61 19.7 11.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 51.42 108.295 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 76.93 25.14 65.11 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.444 1.09 . . . . 64.14 110.977 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -139.86 135.02 32.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 73.34 110.318 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 108.09 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 64.4 109.29 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.438 ' HG3' ' C ' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -40.9 148.25 0.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 72.03 111.038 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.613 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -98.74 160.94 3.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 72.52 109.331 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.667 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -91.43 149.88 21.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 61.25 109.344 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 72.23 110.31 -179.943 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.417 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.311 -0.626 . . . . 73.3 109.311 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -135.49 146.82 48.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 73.4 109.332 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 54.7 mt-10 -46.57 157.81 0.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 71.24 110.271 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.26 29.14 74.35 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.542 1.151 . . . . 74.54 111.058 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -108.05 164.06 12.61 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.527 0.781 . . . . 63.43 109.274 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -135.53 136.36 50.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 71.23 109.305 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.44 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 11.6 m-85 -120.48 127.79 52.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 63.51 111.001 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.554 ' HD3' HG22 ' B' ' 15' ' ' VAL . 0.8 OUTLIER -118.74 131.84 56.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 73.12 109.256 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 52.4 t -72.97 155.5 39.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 54.33 108.276 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.478 ' HG3' HG11 ' B' ' 34' ' ' VAL . 3.1 mm-40 -104.7 31.66 4.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 63.05 110.332 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.881 HD23 ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -144.92 -77.77 0.2 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 1.138 . . . . 73.24 109.274 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.0 p -69.71 -38.47 76.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 30.4 108.275 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.46 33.72 7.42 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.135 . . . . 72.31 110.978 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.2 tt0 -77.96 128.72 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 75.1 110.322 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.554 HG22 ' HD3' ' B' ' 8' ' ' LYS . 48.7 t -112.64 128.26 69.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 64.2 109.273 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.8 m -133.0 134.5 57.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 42.1 109.321 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.407 ' O ' ' HG3' ' B' ' 17' ' ' LYS . 0.0 OUTLIER -95.91 116.12 28.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 75.11 109.332 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.535 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.7 t -69.87 124.53 26.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 61.4 109.302 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.655 HD23 ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -96.19 -40.07 9.37 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.131 . . . . 72.41 109.265 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -146.04 111.45 5.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.429 1.081 . . . . 73.14 110.302 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -57.61 165.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 72.41 110.271 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.43 -73.94 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.498 1.124 . . . . 74.14 111.0 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.17 53.62 0.01 OUTLIER Glycine 0 CA--C 1.53 0.975 0 N-CA-C 110.991 -0.844 . . . . 72.23 110.991 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 24' ' ' GLY . . . . . 0.412 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -168.01 -165.14 24.9 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.024 -0.83 . . . . 71.05 111.024 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.519 HG21 ' HB3' ' B' ' 32' ' ' ASP . 26.6 m -127.37 156.47 41.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 0.76 . . . . 73.25 110.442 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -99.88 83.04 2.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 64.25 109.327 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.8 t -71.96 107.43 2.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 73.3 109.382 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.426 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.6 t -118.97 130.75 55.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 71.15 108.301 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.881 ' HB3' HD23 ' B' ' 11' ' ' LEU . 98.6 m 61.98 35.84 15.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.116 . . . . 41.04 108.288 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 61.8 22.62 62.34 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.522 1.139 . . . . 23.54 111.009 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -138.0 120.68 16.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 0.765 . . . . 75.23 110.358 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.519 ' HB3' HG21 ' B' ' 25' ' ' THR . 5.2 m-20 -56.69 113.93 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 63.01 109.318 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.7 ttm -47.24 142.14 4.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 53.31 110.989 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.478 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.35 160.02 2.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.559 1.162 . . . . 73.33 109.255 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.414 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 1.6 tmtm? -94.33 151.28 19.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 74.14 109.232 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.414 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 8.4 mm100 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 63.01 110.295 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.285 -0.265 . . . . 64.13 110.285 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.96 21.49 73.93 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.528 1.142 . . . . 74.24 110.953 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -113.75 128.62 56.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 0.801 . . . . 63.15 109.276 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.462 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -90.81 155.36 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 73.11 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.562 ' CE1' ' HD2' ' A' ' 35' ' ' LYS . 19.9 m-85 -139.56 124.92 19.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 75.11 110.969 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.491 ' HD3' ' CG2' ' A' ' 15' ' ' VAL . 1.1 tptm -115.06 134.8 54.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 54.42 109.303 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.4 t -78.33 147.5 34.19 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 75.4 108.376 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -102.45 34.1 2.9 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 74.22 110.323 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.7 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -139.23 -68.16 0.44 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 54.01 109.323 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.4 p -84.77 -47.36 10.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 71.21 108.29 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.93 34.46 2.78 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.46 1.1 . . . . 41.41 110.97 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.407 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 14.4 tt0 -79.58 131.24 35.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.781 . . . . 72.21 110.274 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.491 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.5 t -111.43 120.74 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 63.42 109.274 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -130.9 136.42 58.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 71.34 109.254 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.416 ' CE ' HG23 ' A' ' 6' ' ' VAL . 0.8 OUTLIER -100.17 122.15 42.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 73.44 109.309 179.963 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.454 ' HA ' HG12 ' B' ' 16' ' ' VAL . 93.0 t -73.81 121.23 24.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 73.22 109.348 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 mp -98.67 -55.81 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 73.4 109.278 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -110.3 122.09 46.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 65.11 110.256 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 39.0 tt0 -67.5 150.87 48.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 74.22 110.313 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.92 -62.42 0.09 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 71.22 110.998 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 124.84 46.18 0.25 Allowed Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.002 -0.839 . . . . 72.45 111.002 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.95 -168.41 13.75 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 110.985 -0.846 . . . . 75.41 110.985 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.437 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.6 m -124.86 147.68 48.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 62.54 110.376 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -96.6 79.46 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 74.44 109.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 97.1 t -73.25 106.58 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 55.41 109.305 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 18.0 t -120.31 135.41 55.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.54 108.311 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.7 ' HB3' HD13 ' A' ' 11' ' ' LEU . 68.7 m 63.76 27.23 14.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 74.43 108.323 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.48 22.65 76.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.527 1.142 . . . . 74.34 111.033 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 -138.26 127.68 24.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 75.52 110.305 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -61.25 116.95 5.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 64.2 109.334 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' MET . . . . . 0.413 ' HE3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -52.82 150.28 5.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 75.31 110.983 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.444 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -99.41 159.93 3.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.533 1.146 . . . . 70.21 109.279 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -88.96 152.99 21.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 62.34 109.329 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.462 ' CG ' HG12 ' A' ' 6' ' ' VAL . 22.4 mm-40 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.1 . . . . 73.44 110.28 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.497 ' O ' ' ND2' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.281 -0.637 . . . . 44.33 109.281 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 2' ' ' ASN . . . . . 0.497 ' ND2' ' O ' ' B' ' 1' ' ' ALA . 0.4 OUTLIER 176.62 119.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 52.22 109.342 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 30.6 mt-10 -48.69 149.38 1.75 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 74.24 110.298 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 4' ' ' GLY . . . . . 0.408 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 70.76 34.65 66.4 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.489 1.118 . . . . 43.14 110.967 179.932 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.412 ' CB ' ' HE2' ' B' ' 35' ' ' LYS . 1.0 OUTLIER -116.48 163.8 15.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 0.722 . . . . 74.24 109.269 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.858 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 3.2 t -131.03 135.26 60.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 72.04 109.3 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.43 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 12.7 m-85 -124.45 122.99 39.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 73.33 110.963 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.496 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -117.91 131.86 56.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 74.13 109.297 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.5 t -76.35 140.99 41.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 62.11 108.322 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.75 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.4 mm-40 -97.33 27.48 4.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.583 1.177 . . . . 74.1 110.289 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.614 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -128.99 -66.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 64.35 109.263 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.8 p -87.45 -48.1 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 42.13 108.313 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.09 29.13 3.12 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.445 1.091 . . . . 75.03 111.018 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -76.25 118.83 19.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 0.769 . . . . 75.24 110.295 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.496 HG22 ' HB2' ' B' ' 8' ' ' LYS . 76.0 t -108.85 116.89 53.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 53.11 109.255 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.454 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.0 m -125.48 137.22 58.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 63.02 109.319 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 17' ' ' LYS . . . . . 0.408 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 1.3 tmtm? -95.93 114.21 25.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 73.25 109.306 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.421 HG23 ' HD2' ' B' ' 7' ' ' TYR . 50.7 t -63.3 120.69 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 73.53 109.275 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 30.3 mt -92.94 -50.56 5.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 70.45 109.257 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -125.69 101.25 6.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 64.3 110.323 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.414 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 2.6 pt-20 -52.38 159.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 75.0 110.277 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.64 -131.38 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.53 1.144 . . . . 51.21 110.938 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -146.04 48.17 0.69 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.966 -0.854 . . . . 73.22 110.966 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.65 -174.68 28.68 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.99 -0.844 . . . . 74.22 110.99 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -124.49 148.02 47.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 0.758 . . . . 75.01 110.407 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -88.12 82.61 7.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.547 1.154 . . . . 64.12 109.297 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 70.3 t -74.24 107.17 4.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 74.32 109.329 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.437 ' HA ' ' O ' ' A' ' 25' ' ' THR . 11.3 t -119.63 136.59 54.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 74.14 108.327 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.614 ' HB3' HD22 ' B' ' 11' ' ' LEU . 64.3 m 62.03 29.78 17.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 74.1 108.284 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.93 24.07 72.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.441 1.088 . . . . 61.3 110.982 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -140.92 128.72 21.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 0.744 . . . . 71.42 110.271 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -61.8 113.11 2.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 72.5 109.255 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.426 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -44.5 150.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 54.22 111.037 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.75 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -96.88 158.37 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 74.14 109.319 -179.941 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.858 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 1.9 tmtm? -93.47 152.14 19.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 62.02 109.328 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 54.4 110.329 179.968 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 67.6 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.23 -0.285 . . . . 71.14 110.23 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' GLY . . . . . 0.475 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 67.39 36.8 89.69 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 72.32 111.032 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -123.11 167.88 13.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 63.33 109.302 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.449 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.3 t -134.15 147.91 30.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 64.11 109.347 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.514 ' CZ ' ' HD2' ' A' ' 35' ' ' LYS . 11.6 m-85 -130.89 121.8 25.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 71.44 111.024 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.486 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -114.16 129.1 56.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 70.43 109.306 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.4 t -73.67 141.25 46.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.566 1.166 . . . . 65.43 108.343 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.78 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.5 mm-40 -97.23 30.38 2.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.482 1.114 . . . . 62.44 110.319 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.576 HD13 ' CB ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -132.56 -64.79 0.74 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 64.21 109.273 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.23 -47.54 7.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 75.33 108.318 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.6 32.11 2.8 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.471 1.107 . . . . 64.33 110.982 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 1' ' ' ALA . 13.4 tt0 -80.68 122.99 27.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 0.792 . . . . 72.32 110.274 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.992 HG12 HD21 ' B' ' 19' ' ' LEU . 19.8 t -108.49 125.91 65.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 64.04 109.343 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.1 m -131.64 135.93 58.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 72.05 109.329 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.475 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.2 OUTLIER -97.79 117.51 32.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 74.33 109.301 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.638 HG22 HG12 ' B' ' 16' ' ' VAL . 54.9 t -69.31 121.26 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 73.34 109.283 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.719 HD21 HG12 ' B' ' 15' ' ' VAL . 0.4 OUTLIER -91.91 -39.89 11.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 45.11 109.334 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.474 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 6.0 pt-20 -148.71 98.76 2.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 74.32 110.304 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.9 tm-20 -55.77 158.24 3.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 74.5 110.276 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -123.72 -78.86 0.41 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 43.11 110.981 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 170.34 58.67 0.04 OUTLIER Glycine 0 CA--C 1.529 0.967 0 N-CA-C 110.992 -0.843 . . . . 52.24 110.992 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.98 -173.72 37.61 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.97 -0.852 . . . . 72.15 110.97 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.458 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 21.8 m -121.39 158.79 27.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 74.4 110.393 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -102.47 86.3 2.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.15 . . . . 60.3 109.327 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 96.1 t -81.65 105.7 11.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 41.52 109.322 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.415 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 25.3 t -114.71 140.9 48.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.112 . . . . 74.55 108.194 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.576 ' CB ' HD13 ' A' ' 11' ' ' LEU . 66.1 m 61.85 21.94 12.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 72.22 108.347 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.01 26.91 67.64 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.448 1.092 . . . . 62.53 111.053 -179.939 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -142.02 133.44 26.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 0.77 . . . . 75.4 110.37 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -63.35 115.45 4.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 62.44 109.303 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.5 ttm -49.02 148.96 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 61.03 111.052 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.78 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -94.7 157.39 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 70.35 109.303 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.514 ' HD2' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -89.67 150.84 22.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 73.21 109.248 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.449 ' CG ' HG12 ' A' ' 6' ' ' VAL . 25.2 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 54.1 110.291 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.656 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.321 -0.622 . . . . 40.24 109.321 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 2' ' ' ASN . . . . . 0.543 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.8 p-10 44.09 101.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.22 109.244 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 3' ' ' GLU . . . . . 0.478 ' C ' ' O ' ' B' ' 2' ' ' ASN . 52.6 mt-10 -33.03 149.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 54.23 110.25 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.81 33.81 23.41 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.138 . . . . 42.25 110.987 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 5' ' ' ASP . . . . . 0.417 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -123.46 169.09 11.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 0.725 . . . . 64.34 109.283 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.6 t -134.95 137.0 51.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 52.32 109.261 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.584 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 12.4 m-85 -121.35 121.78 38.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 72.12 110.97 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.63 ' HD3' HG22 ' B' ' 15' ' ' VAL . 1.9 tptt -114.01 138.39 50.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 70.04 109.345 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 51.3 t -81.85 153.74 26.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 73.21 108.29 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -108.33 33.24 4.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 72.24 110.295 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.403 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -139.86 -69.78 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.16 . . . . 60.34 109.288 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.4 p -80.48 -49.57 11.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 54.12 108.353 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.07 29.64 3.44 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.534 1.146 . . . . 52.4 111.014 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.4 tt0 -80.01 129.18 34.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.449 0.735 . . . . 62.31 110.377 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.719 HG12 HD21 ' A' ' 19' ' ' LEU . 16.2 t -117.98 128.28 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 74.14 109.284 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.638 HG12 HG22 ' A' ' 18' ' ' VAL . 2.8 m -132.42 135.49 57.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 71.12 109.34 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.73 117.74 30.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 73.34 109.329 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 18' ' ' VAL . . . . . 0.656 HG11 ' HB1' ' B' ' 1' ' ' ALA . 73.1 t -68.88 119.36 14.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 73.12 109.258 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.992 HD21 HG12 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -99.04 -35.75 9.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 72.34 109.18 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -133.0 99.27 4.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.574 1.171 . . . . 74.31 110.299 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.437 ' HB2' ' HB3' ' B' ' 1' ' ' ALA . 1.2 pt-20 -64.46 162.32 15.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 74.22 110.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.98 -110.63 0.77 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.448 1.093 . . . . 50.34 111.0 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.57 55.06 0.29 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.954 -0.858 . . . . 54.45 110.954 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 24' ' ' GLY . . . . . 0.415 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -160.41 -175.53 31.51 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.996 -0.842 . . . . 63.03 110.996 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.431 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -119.73 172.27 7.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 53.15 110.409 179.957 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.431 HD12 ' CG ' ' B' ' 7' ' ' TYR . 6.4 mt -113.66 83.55 1.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.403 1.065 . . . . 72.13 109.263 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 27' ' ' VAL . . . . . 0.431 HG23 ' CG2' ' B' ' 25' ' ' THR . 49.0 t -72.69 106.91 3.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 75.42 109.266 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.4 t -122.43 135.37 54.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 74.04 108.321 179.907 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.403 ' HB3' HD22 ' B' ' 11' ' ' LEU . 63.3 m 61.28 26.5 16.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.11 108.311 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 25.82 74.83 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.498 1.124 . . . . 73.04 111.078 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -144.01 126.01 15.4 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 72.54 110.31 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.3 117.53 4.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 74.02 109.319 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 8.1 ttm -50.97 149.11 3.73 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.58 1.175 . . . . 71.14 111.036 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.424 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.3 m -99.58 160.72 3.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.42 1.075 . . . . 71.24 109.301 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 35' ' ' LYS . . . . . 0.584 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -92.26 153.09 19.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 74.14 109.279 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 61.53 110.288 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 80.5 mt-10 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.312 -0.255 . . . . 71.11 110.312 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.24 40.01 94.64 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.503 1.127 . . . . 51.22 110.946 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ASP . . . . . 0.4 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.3 OUTLIER -123.7 165.36 17.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 73.1 109.322 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 6' ' ' VAL . . . . . 0.5 HG12 ' CG ' ' A' ' 36' ' ' GLN . 9.9 t -130.87 138.69 52.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 51.14 109.341 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.523 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 7.0 m-85 -128.67 119.9 25.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 75.55 111.061 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.03 134.88 54.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 75.25 109.306 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.2 t -78.84 143.0 36.39 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 51.25 108.303 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.695 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.7 mm-40 -99.74 27.52 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 63.04 110.353 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.547 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -128.8 -66.82 0.81 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.104 . . . . 75.23 109.296 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 21.3 p -87.32 -49.08 7.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 72.03 108.35 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.97 32.02 2.14 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.522 1.139 . . . . 72.42 111.007 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.0 tt0 -78.04 121.8 24.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 75.21 110.298 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.401 ' HB ' ' CB ' ' B' ' 20' ' ' GLU . 64.7 t -109.16 127.46 65.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 70.53 109.334 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' B' ' 16' ' ' VAL . 1.0 OUTLIER -138.2 137.17 44.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 62.34 109.39 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.464 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 0.1 OUTLIER -100.8 116.14 31.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 75.3 109.312 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 93.1 t -68.67 126.2 28.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.365 1.041 . . . . 62.33 109.307 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 pp -109.27 -32.27 7.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 72.32 109.343 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -129.23 95.01 3.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 73.23 110.315 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.8 pt-20 -58.29 159.6 5.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 73.11 110.335 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.52 -105.93 0.66 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 75.41 111.026 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -173.02 45.93 0.16 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.034 -0.827 . . . . 65.15 111.034 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLY . . . . . 0.404 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.41 -176.63 26.08 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 111.021 -0.832 . . . . 42.41 111.021 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' THR . . . . . 0.555 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.7 OUTLIER -116.61 169.56 9.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 0.734 . . . . 70.32 110.404 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.405 HD12 ' CG ' ' A' ' 7' ' ' TYR . 7.8 mt -111.18 75.14 0.9 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 73.22 109.324 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.555 HG23 ' CG2' ' A' ' 25' ' ' THR . 46.8 t -68.26 105.94 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 64.33 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.1 t -120.44 134.91 55.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 70.32 108.333 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.547 ' HB3' HD22 ' A' ' 11' ' ' LEU . 59.8 m 64.69 23.1 12.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 60.12 108.254 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.34 21.34 79.03 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 54.42 111.017 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.56 127.07 25.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 71.52 110.312 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.36 110.86 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 74.13 109.344 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 8.8 ttm -42.19 153.68 0.06 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.449 1.093 . . . . 74.25 111.058 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' VAL . . . . . 0.695 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -102.34 158.64 4.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.579 1.174 . . . . 61.01 109.271 -179.906 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 35' ' ' LYS . . . . . 0.523 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -88.95 153.73 20.79 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 74.24 109.248 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.5 ' CG ' HG12 ' A' ' 6' ' ' VAL . 21.4 mm-40 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 73.41 110.271 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 1' ' ' ALA . . . . . 0.643 ' HB3' ' HE2' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.261 -0.644 . . . . 73.22 109.261 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 56.51 101.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 71.11 109.34 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 10.2 mt-10 -42.36 155.07 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 73.33 110.255 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.92 36.51 61.08 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.523 1.14 . . . . 71.33 111.058 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -116.97 171.38 7.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.3 109.313 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 6' ' ' VAL . . . . . 0.546 HG12 ' HG3' ' B' ' 36' ' ' GLN . 21.5 t -135.48 140.97 43.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 53.31 109.374 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 7' ' ' TYR . . . . . 0.643 ' HE2' ' HB3' ' B' ' 1' ' ' ALA . 8.1 m-85 -128.38 121.82 30.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 72.1 111.015 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 8' ' ' LYS . . . . . 0.469 ' O ' HG22 ' B' ' 34' ' ' VAL . 1.5 tttt -115.62 132.45 56.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 74.13 109.379 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 50.6 t -75.48 148.81 38.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.479 1.112 . . . . 64.1 108.331 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 10' ' ' GLU . . . . . 0.616 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.6 mm-40 -103.61 33.27 3.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 73.54 110.326 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.452 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -138.07 -64.35 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.085 . . . . 64.04 109.349 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -89.45 -46.09 8.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.123 . . . . 62.32 108.292 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.06 27.5 4.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.123 . . . . 73.52 111.008 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -71.35 120.12 16.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 0.728 . . . . 74.21 110.286 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 15' ' ' VAL . . . . . 0.446 HG22 ' HB2' ' B' ' 8' ' ' LYS . 39.4 t -110.36 121.09 62.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 42.42 109.361 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' A' ' 16' ' ' VAL . 1.6 m -125.88 149.57 30.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.512 1.133 . . . . 75.54 109.285 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.77 120.11 40.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 64.35 109.367 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 58.5 t -68.84 122.26 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 73.4 109.314 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 19' ' ' LEU . . . . . 0.464 ' CD1' ' HB2' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -103.88 -50.3 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 72.25 109.293 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 20' ' ' GLU . . . . . 0.401 ' CB ' ' HB ' ' A' ' 15' ' ' VAL . 3.0 tt0 -115.61 99.91 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 61.01 110.321 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 62.1 tt0 -46.24 153.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.4 1.063 . . . . 73.1 110.217 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -162.35 139.92 6.24 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.557 1.16 . . . . 40.55 111.01 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -70.54 61.82 0.87 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.992 -0.843 . . . . 43.52 110.992 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -154.19 176.6 31.99 Favored Glycine 0 CA--C 1.53 0.997 0 N-CA-C 111.005 -0.838 . . . . 63.53 111.005 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 25' ' ' THR . . . . . 0.423 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 8.7 m -125.45 160.77 28.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 62.24 110.376 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -108.06 80.18 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 63.11 109.303 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.3 t -73.11 106.75 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 75.43 109.317 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 28' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.6 t -117.22 136.16 53.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 70.13 108.344 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 29' ' ' CYS . . . . . 0.452 ' HB3' HD22 ' B' ' 11' ' ' LEU . 67.2 m 61.39 29.13 18.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.433 1.083 . . . . 74.13 108.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.71 26.08 73.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.498 1.123 . . . . 61.35 111.023 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -140.57 125.44 18.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 62.43 110.265 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 32' ' ' ASP . . . . . 0.406 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.0 OUTLIER -59.07 112.06 1.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 75.34 109.247 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 33' ' ' MET . . . . . 0.408 ' CE ' ' HB2' ' B' ' 28' ' ' CYS . 7.0 ttm -45.49 145.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 70.21 110.941 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.616 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -93.79 160.66 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 74.22 109.319 179.905 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.71 152.77 20.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 75.42 109.334 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 36' ' ' GLN . . . . . 0.546 ' HG3' HG12 ' B' ' 6' ' ' VAL . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 65.25 110.282 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.406 ' HA ' ' OE1' ' A' ' 21' ' ' GLU . 3.2 m120 67.18 130.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 57.8 mt-10 -46.07 167.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.28 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.56 44.07 93.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.446 1.091 . . . . 0.0 110.977 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.3 168.14 19.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 0.774 . . . . 0.0 109.268 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.408 HG12 ' HB2' ' A' ' 36' ' ' GLN . 2.3 t -134.0 146.04 32.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.61 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 14.2 m-85 -129.76 120.55 25.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.19 133.31 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.32 138.96 36.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 108.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -94.67 29.59 2.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.749 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.92 -65.59 0.74 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.539 1.149 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.7 p -88.68 -43.89 10.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 108.308 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.25 29.74 4.71 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.535 1.147 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -78.12 124.77 28.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 11.7 t -110.4 127.05 67.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.712 ' CG1' HG22 ' B' ' 18' ' ' VAL . 1.7 m -133.74 135.46 55.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.5 tmtt? -96.28 115.15 26.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 65.4 t -61.78 123.82 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.06 HD21 HG12 ' B' ' 15' ' ' VAL . 1.1 pp -100.22 -33.6 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 -138.23 93.96 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.406 ' OE1' ' HA ' ' A' ' 2' ' ' ASN . 0.0 OUTLIER -43.31 163.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -164.48 162.3 35.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.02 60.63 4.83 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.96 178.25 35.21 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 3.7 m -126.47 160.37 30.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 0.722 . . . . 0.0 110.396 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mt -104.99 80.6 1.64 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 87.4 t -74.57 106.5 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' B' ' 25' ' ' THR . 20.3 t -120.19 136.22 54.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 108.35 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.749 ' HB3' HD13 ' A' ' 11' ' ' LEU . 65.7 m 61.54 29.93 18.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 108.304 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.05 25.76 72.2 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -141.76 124.15 15.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -59.78 111.9 1.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.264 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.21 147.62 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.466 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.7 m -97.7 161.52 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.61 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -89.78 148.89 22.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.408 ' HB2' HG12 ' A' ' 6' ' ' VAL . 7.3 mm100 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 m-20 -174.06 112.9 0.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 78.8 mt-10 -42.09 151.64 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.345 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.61 32.92 75.31 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.991 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -114.35 167.42 10.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 0.759 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 t -135.95 133.61 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.506 ' CG ' HD12 ' B' ' 26' ' ' LEU . 8.5 m-85 -122.66 122.72 39.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.47 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.0 OUTLIER -115.82 135.72 53.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.1 t -80.75 141.62 34.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 108.27 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.418 ' HG3' HG11 ' B' ' 34' ' ' VAL . 5.7 mm-40 -98.47 28.96 3.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.481 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.2 OUTLIER -130.59 -65.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.329 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.6 p -88.66 -47.63 8.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 108.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 112.6 29.09 3.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.471 1.107 . . . . 0.0 111.027 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 8.3 tt0 -77.89 122.2 25.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 0.743 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 1.06 HG12 HD21 ' A' ' 19' ' ' LEU . 3.1 t -113.3 127.78 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.4 m -133.54 136.04 55.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.62 112.63 24.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.712 HG22 ' CG1' ' A' ' 16' ' ' VAL . 92.6 t -68.8 125.94 27.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.732 ' H ' HD13 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -113.19 -9.25 13.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.719 ' N ' HD22 ' B' ' 19' ' ' LEU . 3.0 tt0 -149.07 101.51 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 25.1 pt-20 -62.77 156.61 23.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.52 -103.71 0.79 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -177.37 45.95 0.1 OUTLIER Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.82 -167.39 17.21 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.439 HG22 ' N ' ' B' ' 26' ' ' LEU . 4.5 m -125.81 167.13 15.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.506 HD12 ' CG ' ' B' ' 7' ' ' TYR . 2.0 mt -108.86 78.73 1.16 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 85.7 t -72.56 106.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -118.97 136.47 54.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 108.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.481 ' HB3' HD22 ' B' ' 11' ' ' LEU . 67.7 m 60.38 33.25 20.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 108.354 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.38 22.5 65.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 111.035 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -137.96 125.53 22.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 0.733 . . . . 0.0 110.293 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -58.27 116.88 3.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -50.29 148.53 3.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.47 HG22 ' O ' ' B' ' 8' ' ' LYS . 1.5 m -95.28 161.64 2.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.47 149.86 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.972 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.954 ' HB1' ' HZ3' ' A' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.333 -0.617 . . . . 73.03 109.333 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.409 ' O ' ' OD1' ' A' ' 5' ' ' ASP . 4.1 m-20 53.87 95.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 72.1 109.342 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.8 mt-10 -40.16 159.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.131 . . . . 74.33 110.355 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.55 39.38 95.52 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.48 1.113 . . . . 73.25 111.006 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.409 ' OD1' ' O ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -120.24 168.91 10.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 0.761 . . . . 74.22 109.336 179.948 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.407 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.7 t -130.65 145.44 35.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 71.41 109.314 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.509 ' HE2' ' HB3' ' A' ' 1' ' ' ALA . 10.7 m-85 -131.65 122.86 26.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 111.022 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.714 ' HB2' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.1 133.03 56.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 70.13 109.302 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.418 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 44.0 t -78.16 139.36 38.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 44.04 108.348 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.64 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.2 mm-40 -96.01 30.21 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 63.25 110.294 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.606 HD13 ' CB ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.93 -66.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 75.32 109.282 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.4 p -88.12 -49.99 6.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 50.1 108.313 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.69 32.91 1.81 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.501 1.126 . . . . 55.42 111.011 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.403 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 9.7 tt0 -79.77 120.4 23.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 74.03 110.366 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.765 HG12 HD12 ' B' ' 19' ' ' LEU . 54.3 t -109.48 124.04 65.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 73.32 109.26 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.6 m -135.73 140.12 44.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 74.35 109.287 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.548 ' HB3' HD21 ' B' ' 19' ' ' LEU . 0.5 OUTLIER -100.0 120.58 40.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 73.53 109.315 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.428 HG22 HG12 ' B' ' 16' ' ' VAL . 72.1 t -67.82 123.42 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 72.3 109.304 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.996 HD21 HG12 ' B' ' 15' ' ' VAL . 0.7 OUTLIER -93.47 -39.32 10.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 64.23 109.261 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.522 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 7.1 pt-20 -142.82 108.91 5.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 63.41 110.294 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.781 ' HG3' ' H1 ' ' A' ' 1' ' ' ALA . 21.8 tt0 -57.2 160.83 3.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 74.03 110.335 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.527 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -136.49 -114.3 1.33 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.54 1.15 . . . . 42.23 110.958 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -160.74 49.69 0.37 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.017 -0.833 . . . . 51.41 111.017 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -161.31 -173.71 30.28 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.995 -0.842 . . . . 72.14 110.995 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.458 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 6.0 m -125.15 155.08 40.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.768 . . . . 63.45 110.43 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.2 mt -95.76 77.46 3.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.573 1.171 . . . . 74.04 109.363 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.6 t -73.55 105.77 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 74.13 109.335 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.1 t -117.46 138.11 52.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 74.14 108.312 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.606 ' CB ' HD13 ' A' ' 11' ' ' LEU . 69.1 m 61.08 27.89 17.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 63.25 108.302 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 68.23 28.36 73.35 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.511 1.132 . . . . 72.02 110.929 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 12.7 tt0 -143.44 126.11 16.0 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.501 0.766 . . . . 62.13 110.319 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.31 110.37 1.23 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 65.31 109.322 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.418 ' SD ' ' HB2' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -43.92 146.43 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 75.42 110.939 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.64 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -93.35 160.25 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.33 109.294 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.954 ' HZ3' ' HB1' ' A' ' 1' ' ' ALA . 0.0 OUTLIER -93.49 155.24 17.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 74.42 109.278 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.449 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 23.2 mm-40 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 72.5 110.264 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.479 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.28 -0.637 . . . . 75.53 109.28 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -108.21 142.87 37.81 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 70.42 109.387 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 91.3 mt-10 -47.55 157.5 0.23 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 71.4 110.365 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.18 37.31 92.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.559 1.162 . . . . 51.13 110.967 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -118.39 166.96 12.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 0.778 . . . . 61.42 109.376 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 8.3 t -135.08 140.89 44.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 71.25 109.31 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.479 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 10.3 m-85 -126.98 123.29 36.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.604 1.19 . . . . 74.5 110.987 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.522 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.5 OUTLIER -117.57 133.88 55.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 74.52 109.343 179.936 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 45.4 t -77.46 151.07 34.85 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.45 1.094 . . . . 60.03 108.283 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.544 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.2 mm-40 -105.86 29.26 6.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 53.14 110.333 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.454 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -133.82 -69.81 0.53 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 74.32 109.29 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -81.01 -51.53 8.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 61.53 108.296 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.56 27.0 3.46 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.498 1.124 . . . . 11.24 111.011 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tt0 -77.56 129.74 36.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 70.42 110.33 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.996 HG12 HD21 ' A' ' 19' ' ' LEU . 8.1 t -119.05 131.94 70.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 75.13 109.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.539 ' HA ' HD23 ' A' ' 19' ' ' LEU . 2.9 m -134.72 143.83 36.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 62.11 109.309 -179.924 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.24 121.31 38.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 75.11 109.353 179.909 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 97.5 t -67.45 117.25 8.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.15 . . . . 75.12 109.358 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.765 HD12 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -86.86 -63.79 1.25 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 34.13 109.315 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -127.51 121.87 31.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 70.15 110.305 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -56.57 163.82 1.66 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 73.23 110.34 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.75 -62.78 0.03 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 31.25 110.949 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 134.79 55.5 0.07 OUTLIER Glycine 0 CA--C 1.529 0.937 0 N-CA-C 111.033 -0.827 . . . . 72.35 111.033 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 24' ' ' GLY . . . . . 0.406 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.87 -168.35 23.65 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 110.955 -0.858 . . . . 74.44 110.955 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.617 HG21 ' OD2' ' B' ' 32' ' ' ASP . 15.6 m -126.93 158.02 37.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 65.32 110.372 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 mt -102.71 76.36 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.097 . . . . 72.2 109.28 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 95.6 t -69.0 105.61 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.133 . . . . 73.32 109.305 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.7 t -120.25 133.75 55.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 62.01 108.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.454 ' HB3' HD22 ' B' ' 11' ' ' LEU . 63.9 m 63.39 30.94 15.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 65.25 108.295 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.61 22.8 70.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.549 1.156 . . . . 74.41 111.043 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -139.62 123.48 17.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 74.31 110.355 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.617 ' OD2' HG21 ' B' ' 25' ' ' THR . 3.4 m-20 -56.95 114.93 2.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 71.14 109.296 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.422 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -47.92 150.6 1.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.174 . . . . 65.11 111.042 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.544 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.5 m -97.7 161.51 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 72.25 109.351 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HZ2' ' C ' ' B' ' 36' ' ' GLN . 0.5 OUTLIER -97.76 147.73 24.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 74.13 109.28 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.556 ' C ' ' HZ2' ' B' ' 35' ' ' LYS . 7.5 mm100 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 74.43 110.241 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.242 -0.651 . . . . 74.14 109.242 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -101.51 139.21 37.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.544 1.153 . . . . 75.33 109.331 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 -60.03 141.17 56.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 64.23 110.306 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.95 25.79 51.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.446 1.091 . . . . 74.11 110.966 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -112.88 131.32 55.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 0.805 . . . . 61.13 109.293 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.472 HG23 ' HE2' ' A' ' 17' ' ' LYS . 2.6 t -89.92 154.49 3.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 71.35 109.317 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.559 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 16.4 m-85 -142.2 127.85 19.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 53.31 110.979 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.678 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -122.54 133.83 54.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 62.33 109.254 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.8 t -76.41 137.16 39.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.44 108.287 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.773 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.6 mm-40 -94.2 26.89 3.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 75.3 110.298 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.722 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -126.96 -65.19 0.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 74.11 109.263 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 p -90.2 -47.18 7.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.415 1.072 . . . . 71.43 108.283 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.36 24.72 4.02 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 74.22 111.022 -179.927 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.917 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.9 tt0 -69.06 112.48 5.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.454 0.738 . . . . 72.21 110.284 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.98 HG12 HD21 ' B' ' 19' ' ' LEU . 3.5 t -102.97 125.73 57.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.483 1.115 . . . . 64.02 109.329 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.474 HG12 HG22 ' B' ' 18' ' ' VAL . 1.4 m -135.41 167.9 24.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 63.14 109.312 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.472 ' HE2' HG23 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -129.82 118.51 21.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 75.33 109.304 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 18.5 t -68.08 124.06 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.161 . . . . 71.34 109.26 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.907 HD12 ' HG3' ' A' ' 20' ' ' GLU . 1.0 OUTLIER -107.41 -37.44 6.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 73.51 109.273 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.907 ' HG3' HD12 ' A' ' 19' ' ' LEU . 23.3 mt-10 -134.03 91.35 2.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 74.0 110.333 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -48.32 163.15 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 74.3 110.218 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.44 -104.68 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.542 1.151 . . . . 60.22 110.994 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -171.56 48.36 0.18 Allowed Glycine 0 CA--C 1.53 1.029 0 N-CA-C 111.044 -0.822 . . . . 64.2 111.044 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -170.89 30.17 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.97 -0.852 . . . . 31.22 110.97 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.497 HG21 ' HB2' ' A' ' 32' ' ' ASP . 22.1 m -123.99 144.4 49.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 0.795 . . . . 74.34 110.47 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.417 ' CD2' ' HE1' ' B' ' 33' ' ' MET . 4.1 mt -81.74 79.28 8.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 63.4 109.315 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 52.8 t -72.96 105.99 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 74.33 109.245 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' O ' ' B' ' 25' ' ' THR . 8.8 t -117.07 132.66 56.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 51.23 108.278 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.722 ' HB3' HD22 ' A' ' 11' ' ' LEU . 68.9 m 64.26 30.31 13.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 1.094 . . . . 62.54 108.271 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.81 19.03 71.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.521 1.138 . . . . 70.54 111.037 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -133.3 126.92 32.5 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 0.752 . . . . 71.41 110.319 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.497 ' HB2' HG21 ' A' ' 25' ' ' THR . 5.6 p-10 -61.46 107.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.417 1.073 . . . . 72.53 109.302 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 144.99 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 71.53 111.067 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.773 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.8 m -88.07 161.08 2.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 72.11 109.306 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.559 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.52 148.65 22.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 64.21 109.31 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.469 ' CG ' HG12 ' A' ' 6' ' ' VAL . 15.2 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.13 110.291 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.996 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.24 -0.652 . . . . 74.53 109.24 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.432 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.8 p-10 -126.77 147.0 50.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 72.03 109.332 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -48.92 137.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 73.55 110.35 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.73 22.03 41.09 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.457 1.098 . . . . 60.42 111.018 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.432 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 1.4 m-20 -100.29 166.41 10.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.644 0.849 . . . . 73.32 109.271 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.3 t -130.5 126.72 61.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.35 109.285 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.996 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 14.6 m-85 -115.31 118.37 33.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 74.43 111.043 179.918 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.618 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.57 137.7 51.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 74.22 109.284 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 31.1 t -81.87 139.92 34.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.577 1.173 . . . . 74.24 108.331 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.97 11.84 32.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 74.34 110.283 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.926 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.9 tp -108.4 -70.64 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 70.25 109.236 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.0 p -87.84 -42.75 12.33 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.573 1.17 . . . . 71.25 108.298 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 13' ' ' GLY . . . . . 0.422 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 113.07 19.91 6.58 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.489 1.118 . . . . 63.05 111.029 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -65.85 113.95 4.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 0.753 . . . . 70.34 110.23 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.804 HG12 HD21 ' A' ' 19' ' ' LEU . 5.4 t -105.11 133.58 48.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 62.14 109.305 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -140.78 142.21 30.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 65.12 109.321 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.77 119.51 36.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 72.32 109.229 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.474 HG22 HG12 ' A' ' 16' ' ' VAL . 5.6 t -78.58 120.8 30.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 64.5 109.301 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.98 HD21 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -100.09 -38.5 8.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 73.44 109.276 -179.919 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -127.46 101.36 6.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 64.42 110.266 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 21.9 pt-20 -49.72 165.85 0.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 71.51 110.29 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -163.09 153.65 24.27 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.419 1.074 . . . . 54.13 110.986 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -79.11 60.02 4.25 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 111.034 -0.827 . . . . 55.41 111.034 179.927 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.5 179.8 34.84 Favored Glycine 0 CA--C 1.531 1.062 0 N-CA-C 111.01 -0.836 . . . . 52.4 111.01 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.43 HG23 ' OD1' ' B' ' 32' ' ' ASP . 3.3 m -121.56 165.12 16.16 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.551 0.795 . . . . 51.33 110.46 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.917 HD21 ' OE1' ' A' ' 14' ' ' GLN . 18.5 mt -107.37 76.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 33.33 109.286 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 69.5 t -71.51 105.47 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 73.23 109.287 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.411 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 47.5 t -111.87 130.32 55.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 70.22 108.295 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.926 ' SG ' HD23 ' B' ' 11' ' ' LEU . 27.7 p 43.76 54.2 5.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 75.42 108.183 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.51 45.06 46.63 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.469 1.106 . . . . 62.23 110.985 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -156.72 111.26 2.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 73.32 110.292 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.43 ' OD1' HG23 ' B' ' 25' ' ' THR . 0.9 OUTLIER -63.61 123.44 18.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 70.32 109.281 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.417 ' HE1' ' CD2' ' A' ' 26' ' ' LEU . 6.2 ttm -58.89 150.2 24.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 62.23 110.956 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.2 m -104.32 162.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 75.43 109.297 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.59 147.57 23.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 75.11 109.359 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 15.3 mm-40 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 75.41 110.287 -179.97 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.473 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.33 -0.618 . . . . 63.43 109.33 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.7 m120 58.44 98.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 74.34 109.288 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.0 mt-10 -45.09 152.84 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 63.4 110.301 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 64.21 38.34 95.79 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.437 1.086 . . . . 35.42 110.992 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 1.0 OUTLIER -118.71 160.12 22.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 0.804 . . . . 72.33 109.253 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.463 HG12 ' HG3' ' A' ' 36' ' ' GLN . 15.6 t -129.46 134.92 62.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 71.33 109.286 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.476 ' CE2' ' NZ ' ' A' ' 35' ' ' LYS . 15.0 m-85 -123.31 122.77 39.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 71.21 110.998 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.576 ' HD3' HG22 ' A' ' 15' ' ' VAL . 7.3 tptp -114.04 134.04 55.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.413 1.071 . . . . 72.24 109.286 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.3 t -76.67 148.17 37.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.565 1.165 . . . . 73.31 108.276 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.595 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.2 mm-40 -103.36 29.41 5.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.438 1.087 . . . . 42.11 110.352 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.675 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -133.1 -68.12 0.6 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 64.12 109.242 -179.893 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.9 p -84.5 -50.0 8.12 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 71.01 108.296 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.465 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 113.18 33.24 2.01 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 65.21 110.951 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.568 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.6 tt0 -78.82 122.36 25.97 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 0.75 . . . . 72.14 110.206 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.79 HG12 HD21 ' B' ' 19' ' ' LEU . 20.5 t -107.93 114.89 47.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 73.34 109.331 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.407 HG12 HG22 ' B' ' 18' ' ' VAL . 1.1 m -119.51 150.07 22.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 75.52 109.331 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.436 ' O ' ' HG3' ' A' ' 17' ' ' LYS . 0.0 OUTLIER -114.71 114.46 25.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 63.41 109.283 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.561 HG22 ' CG1' ' B' ' 16' ' ' VAL . 62.4 t -65.71 120.46 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 74.42 109.325 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.709 HD21 HG12 ' B' ' 15' ' ' VAL . 0.8 OUTLIER -92.93 -38.53 11.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.558 1.161 . . . . 74.53 109.328 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.452 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 11.0 pt-20 -146.86 116.3 7.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.503 1.127 . . . . 75.24 110.325 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.457 ' HA ' ' N ' ' A' ' 1' ' ' ALA . 17.4 tt0 -58.05 156.06 10.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 55.24 110.342 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.445 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -128.37 -72.53 0.16 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.505 1.128 . . . . 72.52 110.894 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 150.89 52.98 0.01 OUTLIER Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.068 -0.813 . . . . 54.22 111.068 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.63 -168.77 27.26 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.989 -0.844 . . . . 65.44 110.989 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.404 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.2 m -123.56 164.21 19.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 65.01 110.378 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.8 mt -109.92 77.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 74.13 109.305 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.3 t -73.09 106.05 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 71.35 109.259 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.412 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.9 t -119.54 135.44 54.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 63.42 108.325 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.675 ' HB3' HD22 ' A' ' 11' ' ' LEU . 95.0 m 60.04 32.06 20.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 71.25 108.329 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.32 23.78 70.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.561 1.163 . . . . 51.14 110.968 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -139.49 124.67 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 73.41 110.241 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -61.76 114.69 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 52.41 109.31 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.512 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 7.9 ttm -45.5 141.86 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 54.44 110.984 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.595 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.1 m -92.57 160.18 2.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 75.01 109.251 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.476 ' NZ ' ' CE2' ' A' ' 7' ' ' TYR . 2.2 mttm -88.14 156.99 18.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 64.22 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.463 ' HG3' HG12 ' A' ' 6' ' ' VAL . 11.7 mm100 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 64.11 110.301 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.68 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.34 -0.615 . . . . 64.11 109.34 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 p30 -128.13 152.81 47.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 72.41 109.264 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 75.3 mt-10 -46.84 157.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.33 110.292 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.35 35.73 76.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.534 1.146 . . . . 71.13 111.03 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.76 165.55 12.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.538 0.787 . . . . 73.42 109.3 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 4.4 t -131.64 132.67 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 50.55 109.3 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.68 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 11.4 m-85 -123.83 118.1 26.37 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.541 1.151 . . . . 71.34 111.039 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.832 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.89 135.01 54.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 72.04 109.28 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.451 ' O ' ' CD ' ' B' ' 8' ' ' LYS . 52.4 t -75.84 145.51 40.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 74.14 108.383 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.749 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.5 mm-40 -97.24 32.7 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 74.05 110.285 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.888 HD23 ' HB3' ' B' ' 29' ' ' CYS . 10.2 tp -141.79 -80.73 0.23 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 44.34 109.281 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.0 p -66.93 -44.44 80.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 70.44 108.291 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 104.66 29.48 5.29 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 54.14 110.999 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.433 ' OE1' ' N ' ' A' ' 1' ' ' ALA . 10.2 tt0 -79.6 115.1 19.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.417 0.716 . . . . 73.33 110.309 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.832 HG22 ' HB2' ' B' ' 8' ' ' LYS . 2.5 t -109.53 126.78 66.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 75.32 109.35 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.561 ' CG1' HG22 ' A' ' 18' ' ' VAL . 2.9 m -132.33 136.08 56.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 61.24 109.26 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 9.2 tmtt? -95.44 113.36 25.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.34 109.318 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.407 HG22 HG12 ' A' ' 16' ' ' VAL . 73.3 t -67.82 122.95 20.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.089 . . . . 70.34 109.291 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.79 HD21 HG12 ' A' ' 15' ' ' VAL . 0.6 OUTLIER -99.87 -39.64 8.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 50.51 109.329 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -124.09 123.44 40.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 1.089 . . . . 63.1 110.238 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 53.1 tt0 -77.03 147.95 36.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 63.21 110.276 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -125.14 -83.76 0.55 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.495 1.122 . . . . 73.44 111.027 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.97 45.86 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.05 -0.82 . . . . 53.33 111.05 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.91 -167.09 14.29 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.054 -0.818 . . . . 51.13 111.054 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.559 HG22 HG23 ' B' ' 27' ' ' VAL . 0.8 OUTLIER -124.2 162.7 23.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 0.771 . . . . 70.24 110.385 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.568 HD21 ' OE1' ' A' ' 14' ' ' GLN . 9.8 mt -106.4 73.12 0.95 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 71.41 109.29 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.559 HG23 HG22 ' B' ' 25' ' ' THR . 62.3 t -66.12 105.03 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 72.23 109.306 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 25' ' ' THR . 25.3 t -119.96 133.25 55.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 74.3 108.363 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.888 ' HB3' HD23 ' B' ' 11' ' ' LEU . 84.8 m 61.73 30.84 18.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 1.113 . . . . 32.32 108.359 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.59 23.57 73.79 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.558 1.161 . . . . 62.43 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -141.19 127.44 19.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 0.806 . . . . 64.23 110.319 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.454 ' OD1' ' C ' ' B' ' 32' ' ' ASP . 19.8 t0 -61.11 111.26 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 75.33 109.301 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.629 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.1 OUTLIER -41.84 153.3 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.605 1.191 . . . . 73.42 111.014 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.749 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -99.0 157.97 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 71.54 109.331 179.925 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.53 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -91.85 154.62 18.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 73.22 109.362 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.432 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 19.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 75.42 110.287 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.409 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.298 -0.63 . . . . 62.44 109.298 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.408 ' O ' ' OD2' ' A' ' 5' ' ' ASP . 3.6 m-20 173.33 114.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 53.24 109.317 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.9 mt-10 -38.45 156.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 74.3 110.335 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.55 38.81 93.66 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.492 1.12 . . . . 52.4 111.017 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.408 ' OD2' ' O ' ' A' ' 2' ' ' ASN . 0.5 OUTLIER -128.83 161.1 30.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 0.803 . . . . 63.41 109.338 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.46 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.2 t -131.9 146.64 33.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 74.21 109.346 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.491 ' CZ ' ' HE2' ' A' ' 35' ' ' LYS . 15.1 m-85 -130.78 123.29 28.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 74.14 110.999 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.449 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.04 130.39 56.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 74.4 109.293 -179.948 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.0 t -76.01 137.74 40.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 60.24 108.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.684 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.3 mm-40 -94.41 30.11 2.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.584 1.177 . . . . 70.12 110.289 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.723 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.82 -65.02 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 60.13 109.326 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.06 -47.18 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 71.53 108.258 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.05 30.71 3.09 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.477 1.111 . . . . 73.13 110.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.1 tt0 -78.47 120.86 23.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 0.818 . . . . 73.44 110.306 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.449 HG22 ' CG ' ' A' ' 8' ' ' LYS . 86.9 t -107.66 120.76 59.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 73.1 109.239 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.3 m -129.45 134.42 63.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 71.21 109.298 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.554 ' HB2' HD11 ' B' ' 19' ' ' LEU . 14.1 tmtt? -97.22 121.07 38.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.539 1.149 . . . . 60.34 109.348 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.77 123.82 16.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 65.24 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.5 tp -88.66 -51.41 5.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 74.25 109.347 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.507 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 5.3 pt-20 -142.89 115.2 8.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 74.34 110.241 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.409 ' CG ' ' N ' ' A' ' 1' ' ' ALA . 7.0 tm-20 -53.07 147.58 9.34 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.432 1.083 . . . . 72.23 110.27 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.65 -60.52 0.16 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.491 1.119 . . . . 73.21 111.024 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 138.62 59.86 0.05 OUTLIER Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.934 -0.866 . . . . 54.44 110.934 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -167.2 -170.48 32.11 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.027 -0.829 . . . . 64.5 111.027 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.484 ' CG2' ' OD1' ' A' ' 32' ' ' ASP . 16.3 m -124.01 168.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 0.772 . . . . 63.12 110.429 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' HG22 ' A' ' 25' ' ' THR . 2.0 mt -116.54 77.32 1.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 72.14 109.271 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 57.5 t -76.23 106.42 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 71.42 109.274 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.451 ' HA ' ' O ' ' B' ' 25' ' ' THR . 29.4 t -119.29 137.78 53.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 73.11 108.285 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.723 ' HB3' HD22 ' A' ' 11' ' ' LEU . 64.6 m 64.3 24.32 13.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.133 . . . . 63.45 108.309 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.55 23.93 77.44 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.469 1.106 . . . . 75.01 110.998 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.78 128.4 23.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 0.734 . . . . 64.3 110.35 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.484 ' OD1' ' CG2' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.04 112.24 2.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 75.01 109.329 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.437 ' HE3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -45.01 145.36 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 65.12 110.954 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.684 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.1 m -93.06 159.2 2.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 74.25 109.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.491 ' HE2' ' CZ ' ' A' ' 7' ' ' TYR . 12.6 mttt -91.4 150.69 21.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 74.02 109.252 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.46 ' CG ' HG12 ' A' ' 6' ' ' VAL . 13.6 mm-40 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 64.54 110.29 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.863 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.271 -0.641 . . . . 52.44 109.271 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.409 ' O ' ' O ' ' B' ' 3' ' ' GLU . 5.0 m120 44.15 34.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 73.35 109.276 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' B' ' 19' ' ' LEU . 29.1 tt0 59.6 149.61 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 63.11 110.363 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.26 -26.47 7.85 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.446 1.091 . . . . 55.13 111.026 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.414 ' CB ' ' HA ' ' B' ' 1' ' ' ALA . 1.5 m-20 -66.81 168.93 8.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 0.779 . . . . 74.21 109.335 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -137.94 143.29 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 74.41 109.314 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.521 ' CZ ' ' HD3' ' B' ' 35' ' ' LYS . 13.2 m-85 -124.62 130.22 52.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 70.44 111.042 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.741 ' HD3' HG22 ' B' ' 15' ' ' VAL . 10.2 tptp -123.19 133.05 54.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 73.15 109.247 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.421 ' N ' ' HD2' ' B' ' 8' ' ' LYS . 54.1 t -72.89 161.24 30.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 75.13 108.331 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.549 ' HG3' HG11 ' B' ' 34' ' ' VAL . 4.2 mm-40 -112.15 28.94 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.11 . . . . 70.43 110.376 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.792 HD23 ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -141.62 -78.51 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 53.01 109.286 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.8 p -67.86 -40.48 83.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 71.24 108.312 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 13' ' ' GLY . . . . . 0.417 ' HA2' ' CE ' ' B' ' 8' ' ' LYS . . . 95.99 33.14 6.45 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.456 1.098 . . . . 61.02 110.967 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 tt0 -81.49 124.95 29.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 72.12 110.292 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.741 HG22 ' HD3' ' B' ' 8' ' ' LYS . 6.9 t -111.51 128.19 68.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 74.12 109.295 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.72 137.24 54.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 53.23 109.262 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.51 ' NZ ' HD23 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -94.4 123.63 37.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 64.31 109.286 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.863 HG11 ' HB1' ' B' ' 1' ' ' ALA . 41.8 t -72.0 121.11 21.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 74.34 109.28 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.554 HD11 ' HB2' ' A' ' 17' ' ' LYS . 66.2 mt -92.62 -46.42 7.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 72.25 109.24 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -141.76 103.34 4.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.079 . . . . 73.23 110.371 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.511 ' HG3' ' HB3' ' B' ' 1' ' ' ALA . 53.8 tt0 -56.55 154.62 8.41 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.125 . . . . 71.15 110.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -122.6 -96.54 1.32 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.447 1.092 . . . . 61.43 111.038 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -175.78 52.86 0.12 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.051 -0.82 . . . . 52.31 111.051 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.99 -165.42 22.26 Favored Glycine 0 CA--C 1.529 0.958 0 N-CA-C 110.976 -0.85 . . . . 70.14 110.976 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.602 HG21 ' HB3' ' B' ' 32' ' ' ASP . 15.1 m -125.13 157.74 35.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 0.756 . . . . 74.11 110.426 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.4 mt -97.18 75.05 2.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 62.21 109.327 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 86.6 t -64.72 105.61 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 53.23 109.341 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 25' ' ' THR . 29.6 t -120.22 129.84 54.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 73.42 108.276 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.792 ' HB3' HD23 ' B' ' 11' ' ' LEU . 64.0 m 62.49 32.7 16.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 73.11 108.347 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.66 21.1 70.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.474 1.109 . . . . 73.31 111.003 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -139.5 122.95 17.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 75.01 110.341 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.602 ' HB3' HG21 ' B' ' 25' ' ' THR . 0.9 OUTLIER -58.24 112.71 1.64 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 73.53 109.403 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.409 ' HG2' ' N ' ' B' ' 8' ' ' LYS . 8.9 ttm -43.64 140.69 1.72 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 55.12 110.986 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.549 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -85.25 159.58 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 62.34 109.307 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.521 ' HD3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -95.35 149.18 21.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 74.4 109.3 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.399 1.062 . . . . 61.41 110.251 -179.962 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.802 ' HB1' ' HE3' ' A' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.28 -0.637 . . . . 61.33 109.28 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.411 ' O ' ' C ' ' A' ' 3' ' ' GLU . 2.0 m120 41.14 90.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.423 1.077 . . . . 71.34 109.22 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.411 ' C ' ' O ' ' A' ' 2' ' ' ASN . 48.9 mt-10 -37.93 151.84 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.426 1.079 . . . . 72.1 110.365 179.906 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.94 27.42 31.57 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.436 1.085 . . . . 70.43 111.061 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.21 177.64 4.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 73.11 109.249 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.7 t -138.64 146.44 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 52.11 109.273 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.659 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 12.7 m-85 -127.95 121.01 28.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 73.14 111.036 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.435 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.11 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 45.4 109.257 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.0 t -78.79 128.73 33.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 54.21 108.345 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.634 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.0 OUTLIER -88.84 38.92 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 73.15 110.294 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.821 HD13 ' HB3' ' A' ' 29' ' ' CYS . 5.2 mt -140.76 -62.22 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 73.45 109.338 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -92.2 -49.04 6.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.466 1.104 . . . . 62.33 108.264 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.31 31.72 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.433 1.083 . . . . 53.44 111.067 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -80.25 115.0 19.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 72.15 110.254 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.435 HG22 ' CG ' ' A' ' 8' ' ' LYS . 5.3 t -108.32 126.79 65.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 73.15 109.314 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.0 m -131.41 154.58 40.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.161 . . . . 75.01 109.255 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.49 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -107.92 122.93 47.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 72.34 109.356 179.917 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 84.1 t -72.54 118.75 18.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 64.32 109.325 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.49 HD12 ' O ' ' A' ' 17' ' ' LYS . 2.2 mp -98.16 -50.83 4.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 74.22 109.279 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.408 ' O ' ' HA ' ' B' ' 14' ' ' GLN . 14.2 tt0 -127.77 102.44 6.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 74.25 110.309 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.416 ' HB2' ' N ' ' A' ' 1' ' ' ALA . 0.5 OUTLIER -51.28 158.44 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 63.44 110.264 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.44 -63.21 0.09 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.574 1.171 . . . . 63.32 110.999 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 140.93 -11.91 2.86 Favored Glycine 0 CA--C 1.531 1.064 0 N-CA-C 110.999 -0.84 . . . . 72.24 110.999 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.53 -167.22 40.58 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.999 -0.84 . . . . 55.12 110.999 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.2 m -129.04 146.22 51.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 0.798 . . . . 74.32 110.427 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -87.51 93.09 9.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 72.01 109.261 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.422 ' HA ' ' O ' ' A' ' 31' ' ' GLU . 54.1 t -83.45 107.34 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 64.15 109.368 179.879 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 25' ' ' THR . 24.8 t -124.19 137.56 54.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 65.11 108.334 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.821 ' HB3' HD13 ' A' ' 11' ' ' LEU . 55.8 m 65.4 14.16 9.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 74.3 108.273 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 84.75 5.45 86.45 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.127 . . . . 51.34 111.055 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.422 ' O ' ' HA ' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -115.59 163.07 16.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 74.44 110.263 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.36 109.42 20.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.14 . . . . 63.45 109.313 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.4 ttm -44.43 149.58 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 54.41 111.028 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.634 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -102.54 158.52 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 42.45 109.291 -179.96 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.802 ' HE3' ' HB1' ' A' ' 1' ' ' ALA . 0.0 OUTLIER -90.49 152.26 21.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.23 109.267 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 24.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 72.24 110.275 -179.946 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.291 -0.633 . . . . 61.33 109.291 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 37.9 m-20 69.41 129.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 74.31 109.298 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 mt-10 -57.84 156.45 8.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 74.4 110.294 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.73 40.01 65.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 71.53 111.004 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -124.95 166.27 16.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 0.778 . . . . 73.23 109.287 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.46 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 2.9 t -132.1 144.45 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.572 1.17 . . . . 63.12 109.326 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 11.4 m-85 -130.64 124.84 32.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 74.04 111.071 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.502 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -122.23 131.29 53.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.615 1.197 . . . . 71.32 109.299 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 41.8 t -72.55 138.19 46.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 44.41 108.299 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.772 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.2 mm-40 -89.86 35.82 0.85 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 72.02 110.286 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.881 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.8 tp -145.26 -78.73 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 70.13 109.254 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.1 p -71.3 -39.49 71.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 73.12 108.247 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.99 31.05 6.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.529 1.143 . . . . 73.25 110.998 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.421 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 7.9 tt0 -74.08 115.04 13.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 0.771 . . . . 71.21 110.351 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.502 HG22 ' HB2' ' B' ' 8' ' ' LYS . 79.7 t -102.31 131.54 50.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 61.43 109.271 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -145.73 136.01 18.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 73.13 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.407 ' HB3' HD11 ' A' ' 19' ' ' LEU . 4.4 tmtm? -95.64 121.42 37.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 62.32 109.315 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.45 HG23 ' HD2' ' B' ' 7' ' ' TYR . 40.6 t -65.84 119.99 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 63.21 109.271 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mt -85.98 -57.16 3.14 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 73.42 109.334 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.497 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -134.36 117.53 16.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 61.13 110.292 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -51.03 164.45 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 74.24 110.255 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.53 -87.83 0.25 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 55.14 110.991 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 168.27 47.74 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.013 -0.835 . . . . 54.1 111.013 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.02 -165.22 26.05 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.983 -0.847 . . . . 51.32 110.983 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 4.9 m -127.6 155.95 43.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 0.776 . . . . 75.01 110.401 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -96.24 80.88 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 62.41 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 94.1 t -74.95 105.75 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 73.12 109.351 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' A' ' 25' ' ' THR . 14.0 t -112.22 131.79 55.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 73.12 108.309 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.881 ' HB3' HD23 ' B' ' 11' ' ' LEU . 98.6 m 64.49 27.39 13.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 73.33 108.298 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 21.12 78.46 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.528 1.142 . . . . 71.44 111.02 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -134.28 124.62 26.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 0.782 . . . . 62.41 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.5 110.03 1.02 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 62.35 109.302 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -42.79 144.73 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 64.22 110.983 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.772 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.61 158.05 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 75.13 109.332 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.605 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -89.8 151.6 21.71 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 71.01 109.279 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.46 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 7.8 mm100 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 73.1 110.248 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.421 ' HB1' ' HZ3' ' A' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.281 -0.637 . . . . 63.02 109.281 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.403 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 27.3 m-20 -176.14 116.81 0.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 63.24 109.278 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -43.44 152.71 0.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 71.42 110.321 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.87 34.66 65.73 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.509 1.131 . . . . 74.25 111.065 -179.881 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.64 163.01 19.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 0.754 . . . . 73.34 109.27 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.498 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -129.85 138.53 53.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 74.11 109.347 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.501 ' CZ ' ' HD3' ' A' ' 35' ' ' LYS . 14.3 m-85 -127.0 123.2 36.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 74.32 110.939 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.523 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -118.65 135.48 54.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 62.42 109.394 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.22 142.33 34.75 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.465 1.103 . . . . 71.34 108.327 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.559 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.2 mm-40 -99.28 32.68 2.65 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 70.13 110.287 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.602 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.46 -67.05 0.55 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 62.23 109.302 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.8 p -86.01 -49.38 7.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 74.02 108.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.92 29.43 2.6 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.488 1.117 . . . . 63.24 111.05 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.887 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.6 tt0 -75.18 117.11 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 0.782 . . . . 71.11 110.281 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.523 HG22 ' CG ' ' A' ' 8' ' ' LYS . 77.5 t -108.33 110.71 33.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 62.34 109.263 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.54 HG11 ' OE1' ' A' ' 14' ' ' GLN . 1.5 m -121.94 135.51 61.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 54.55 109.281 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -98.85 120.98 40.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 72.5 109.367 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.402 HG23 ' HD2' ' A' ' 7' ' ' TYR . 78.5 t -70.62 124.34 26.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 73.52 109.338 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.404 ' CD2' ' HB2' ' B' ' 17' ' ' LYS . 1.0 OUTLIER -107.03 -36.77 6.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 70.32 109.256 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -126.62 92.01 3.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 64.13 110.342 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -54.63 156.74 3.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 64.11 110.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.93 -94.13 0.41 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.498 1.124 . . . . 73.14 111.033 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 173.14 48.28 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.024 -0.831 . . . . 53.31 111.024 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . 0.424 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.96 -179.19 29.13 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.035 -0.826 . . . . 44.32 111.035 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.799 HG23 HG23 ' A' ' 27' ' ' VAL . 4.1 t -112.5 166.17 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 0.789 . . . . 74.41 110.451 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.408 HD12 ' CG ' ' A' ' 7' ' ' TYR . 8.5 mt -111.41 73.03 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 64.12 109.29 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.799 HG23 HG23 ' A' ' 25' ' ' THR . 84.6 t -68.94 106.62 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 74.42 109.241 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.418 ' SG ' ' O ' ' B' ' 25' ' ' THR . 12.7 t -121.1 137.36 54.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 74.15 108.323 179.9 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.602 ' HB3' HD22 ' A' ' 11' ' ' LEU . 69.4 m 61.32 24.69 14.76 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.356 1.035 . . . . 64.13 108.266 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.77 25.59 73.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 75.34 110.999 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.28 127.67 19.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 61.42 110.29 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.407 ' OD1' ' OG1' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.09 113.94 3.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 73.25 109.296 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -47.21 141.99 4.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 72.12 111.009 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.559 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -90.98 157.61 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 71.32 109.316 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.501 ' HD3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.65 153.82 20.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 60.54 109.362 179.915 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.498 ' CG ' HG12 ' A' ' 6' ' ' VAL . 18.2 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 73.41 110.352 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.343 -0.614 . . . . 74.13 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 m120 69.24 129.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.412 1.07 . . . . 74.15 109.295 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -56.78 160.9 3.13 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 51.52 110.341 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.84 39.05 89.82 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.525 1.141 . . . . 51.32 111.002 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -124.73 170.11 11.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 75.2 109.322 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.7 t -135.08 145.89 31.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.163 . . . . 73.44 109.33 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.672 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 10.0 m-85 -129.57 123.44 31.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 72.13 111.044 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.463 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.5 OUTLIER -116.46 130.85 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 73.51 109.289 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 54.0 t -73.95 153.19 39.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 62.42 108.3 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.432 ' HG3' HG11 ' B' ' 34' ' ' VAL . 7.6 mm-40 -106.56 32.99 4.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 53.21 110.308 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.491 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -139.85 -70.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.466 1.104 . . . . 75.33 109.241 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.2 p -81.07 -46.56 14.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.148 . . . . 74.22 108.357 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.62 33.01 3.44 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.528 1.143 . . . . 54.51 111.013 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.9 tt0 -79.01 129.07 34.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 61.41 110.329 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.463 HG22 ' HB2' ' B' ' 8' ' ' LYS . 81.7 t -114.16 122.78 68.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 74.43 109.32 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.519 HG21 HG21 ' A' ' 16' ' ' VAL . 1.5 m -129.56 136.71 58.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 53.31 109.322 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CD ' HD22 ' B' ' 19' ' ' LEU . 2.5 tmtt? -93.9 121.49 35.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 73.43 109.291 -179.881 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.2 t -70.41 109.65 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 71.51 109.298 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.472 HD22 ' CD ' ' B' ' 17' ' ' LYS . 2.1 mm? -80.32 -55.58 4.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.429 1.081 . . . . 73.42 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -128.16 108.62 10.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 73.21 110.242 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -61.81 163.86 6.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 75.14 110.237 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.11 -82.6 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.514 1.134 . . . . 44.22 110.996 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 163.27 56.6 0.02 OUTLIER Glycine 0 CA--C 1.531 1.076 0 N-CA-C 110.986 -0.846 . . . . 72.43 110.986 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.55 -169.18 19.65 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.027 -0.829 . . . . 45.52 111.027 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.418 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 1.5 m -125.94 158.64 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 0.79 . . . . 73.4 110.436 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.887 HD21 ' OE1' ' A' ' 14' ' ' GLN . 10.3 mt -105.31 76.57 1.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 72.23 109.306 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 51.0 t -70.01 105.69 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 72.45 109.335 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.424 ' SG ' ' HA3' ' A' ' 24' ' ' GLY . 10.8 t -119.13 137.0 53.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 71.1 108.346 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.491 ' CB ' HD13 ' B' ' 11' ' ' LEU . 80.2 m 60.71 26.76 16.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 70.22 108.356 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.17 26.98 73.51 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.424 1.078 . . . . 33.4 111.018 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 32.6 tt0 -142.99 128.88 19.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 0.72 . . . . 75.12 110.337 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.46 117.22 5.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 52.3 109.318 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.418 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.06 149.97 6.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 75.24 110.99 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.432 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -98.75 160.88 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 72.14 109.318 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.672 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.2 OUTLIER -95.28 150.49 20.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 64.2 109.299 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 8.8 mm100 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 74.22 110.248 -179.96 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.545 ' HB2' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.35 -0.611 . . . . 64.45 109.35 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -121.9 149.09 43.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 61.21 109.268 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -48.29 157.92 0.29 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.423 1.077 . . . . 64.32 110.301 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.415 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 68.55 37.27 85.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.512 1.132 . . . . 54.1 110.999 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -123.42 167.25 14.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 0.786 . . . . 73.1 109.29 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.44 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -131.81 148.66 32.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 65.42 109.265 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.545 ' OH ' ' HB2' ' A' ' 1' ' ' ALA . 7.0 m-85 -132.71 126.15 31.86 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 72.55 111.045 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.643 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -118.17 134.06 55.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 73.21 109.354 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.5 t -80.54 141.86 34.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 73.21 108.251 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -99.42 34.83 2.09 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.423 1.077 . . . . 71.42 110.328 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.572 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.52 -63.34 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 63.45 109.266 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.2 p -91.12 -48.39 6.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 74.4 108.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.11 27.8 3.31 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.128 . . . . 61.53 111.007 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -72.74 122.09 20.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 0.779 . . . . 74.22 110.298 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.464 HG22 ' CD ' ' A' ' 8' ' ' LYS . 87.9 t -111.58 112.73 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 65.34 109.339 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -121.47 147.7 25.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 72.14 109.328 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.71 ' HB3' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -107.34 124.9 50.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.522 1.139 . . . . 74.44 109.326 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.411 ' N ' ' HD3' ' A' ' 17' ' ' LYS . 95.2 t -72.0 118.52 17.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 74.23 109.271 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.5 tp -92.61 -53.33 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 61.22 109.333 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -125.1 90.37 3.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 72.1 110.296 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -44.61 163.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 74.41 110.273 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.31 -121.83 1.71 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.44 1.088 . . . . 53.34 110.934 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -153.37 50.23 0.5 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.006 -0.838 . . . . 74.55 111.006 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.34 -177.59 33.57 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.973 -0.851 . . . . 75.41 110.973 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.449 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -117.03 173.2 6.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 0.76 . . . . 73.4 110.367 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 mt -114.66 78.8 1.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.404 1.065 . . . . 75.15 109.318 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.449 HG23 ' CG2' ' A' ' 25' ' ' THR . 44.2 t -71.89 105.19 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.333 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.402 ' SG ' ' O ' ' B' ' 25' ' ' THR . 19.6 t -117.87 136.15 53.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 72.33 108.29 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.572 ' HB3' HD22 ' A' ' 11' ' ' LEU . 59.9 m 65.21 23.02 12.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 75.13 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 73.61 22.28 78.58 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.413 1.07 . . . . 54.54 111.026 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -138.63 128.43 25.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 0.77 . . . . 72.24 110.275 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.54 114.72 2.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 64.1 109.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.8 ttm -49.32 150.93 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 72.45 110.976 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.643 HG22 ' O ' ' A' ' 8' ' ' LYS . 2.8 m -98.59 164.4 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 65.31 109.321 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.418 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -95.99 151.72 19.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 73.41 109.254 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.44 ' CG ' HG12 ' A' ' 6' ' ' VAL . 23.3 mm-40 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.169 . . . . 71.24 110.257 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.435 ' C ' ' CG ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.286 -0.635 . . . . 65.02 109.286 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.435 ' CG ' ' C ' ' B' ' 1' ' ' ALA . 0.7 OUTLIER 43.37 93.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 74.05 109.267 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 42.8 mt-10 -38.51 157.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 73.33 110.351 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.94 39.37 38.53 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.507 1.129 . . . . 70.44 110.991 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.408 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.4 OUTLIER -126.29 164.39 21.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 0.779 . . . . 72.34 109.348 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.7 t -131.22 143.61 40.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 65.33 109.299 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.432 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 13.9 m-85 -127.2 126.85 43.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 63.54 110.968 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.471 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 4.7 tptm -119.66 131.9 55.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 74.52 109.282 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -76.25 149.45 37.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 74.42 108.326 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.519 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.1 mm-40 -105.3 31.74 4.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 74.4 110.318 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.43 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.95 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 74.43 109.316 179.933 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.9 p -88.8 -46.51 8.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 74.51 108.249 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 13' ' ' GLY . . . . . 0.426 ' CA ' ' HE3' ' B' ' 8' ' ' LYS . . . 110.4 28.5 4.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.499 1.124 . . . . 71.11 110.946 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -69.45 123.98 22.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 0.757 . . . . 62.43 110.295 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.471 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 76.4 t -110.82 117.42 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 74.44 109.346 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 m -127.46 151.86 34.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.427 1.08 . . . . 71.24 109.34 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.4 ' HD2' ' O ' ' B' ' 18' ' ' VAL . 0.0 OUTLIER -111.72 124.23 51.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.162 . . . . 73.44 109.256 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.4 ' O ' ' HD2' ' B' ' 17' ' ' LYS . 92.5 t -70.14 115.92 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.159 . . . . 43.23 109.298 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.71 HD11 ' HB3' ' A' ' 17' ' ' LYS . 39.7 mt -91.22 -55.43 3.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.483 1.114 . . . . 73.21 109.261 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -122.07 103.88 9.11 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.503 1.127 . . . . 63.15 110.2 -179.907 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.426 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 6.2 pt-20 -52.63 158.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 54.51 110.304 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -138.97 -124.4 2.2 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.417 1.073 . . . . 23.23 111.0 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -154.34 44.45 0.57 Allowed Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.028 -0.829 . . . . 65.3 111.028 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.49 -175.88 28.92 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.032 -0.827 . . . . 74.43 111.032 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.572 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -117.49 172.27 7.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.765 . . . . 75.21 110.381 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.412 ' N ' HG23 ' B' ' 25' ' ' THR . 3.2 mt -110.97 77.74 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 74.13 109.323 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.582 HG22 ' OD1' ' B' ' 32' ' ' ASP . 73.8 t -70.86 105.72 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.597 1.186 . . . . 75.03 109.327 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.408 ' SG ' ' O ' ' A' ' 25' ' ' THR . 24.0 t -118.01 135.94 53.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 75.01 108.246 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.43 ' CB ' HD13 ' B' ' 11' ' ' LEU . 68.7 m 62.42 26.71 15.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.445 1.091 . . . . 64.32 108.256 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.96 26.23 74.59 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.501 1.126 . . . . 73.4 111.06 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -141.58 124.01 15.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 0.761 . . . . 73.12 110.226 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.582 ' OD1' HG22 ' B' ' 27' ' ' VAL . 1.9 m-20 -58.14 110.64 0.98 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 75.25 109.299 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.426 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -46.01 147.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 75.43 110.992 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.519 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -94.65 160.48 2.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.57 1.168 . . . . 63.23 109.235 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.452 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.1 OUTLIER -95.46 148.89 21.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 74.42 109.317 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.452 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 7.6 mm100 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 74.2 110.316 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.406 ' O ' ' CB ' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.337 -0.616 . . . . 62.42 109.337 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 9.9 m-20 -93.47 135.9 34.27 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 63.14 109.316 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.9 mt-10 -50.77 161.74 0.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 73.41 110.279 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.95 35.88 80.16 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.543 1.152 . . . . 72.23 110.982 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -123.44 170.55 10.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 0.804 . . . . 64.52 109.355 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.446 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -134.21 145.48 32.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 73.21 109.249 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.481 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 9.0 m-85 -129.26 123.38 31.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.123 . . . . 75.4 111.063 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.676 ' HB2' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.4 132.04 56.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 70.23 109.355 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.7 t -75.99 134.48 40.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 70.1 108.346 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.73 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.8 mm-40 -91.3 35.03 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 72.44 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.45 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.67 -61.84 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 72.21 109.283 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.1 p -93.2 -45.89 7.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 53.45 108.264 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.14 23.09 5.36 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.474 1.109 . . . . 54.54 111.013 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.46 ' OE1' HD21 ' B' ' 26' ' ' LEU . 6.2 tt0 -68.59 111.64 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.365 0.685 . . . . 75.14 110.377 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.676 HG22 ' HB2' ' A' ' 8' ' ' LYS . 89.3 t -105.82 118.94 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 72.45 109.313 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -125.14 156.85 34.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 71.51 109.3 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.711 ' CB ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -111.02 122.48 48.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 74.44 109.334 -179.94 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.527 ' HA ' HG12 ' B' ' 16' ' ' VAL . 53.5 t -68.82 111.98 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 74.54 109.29 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.472 ' CD1' ' CB ' ' B' ' 17' ' ' LYS . 1.1 mp -80.82 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 63.34 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.529 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.2 pt-20 -130.21 113.65 14.71 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.404 1.065 . . . . 75.14 110.257 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.406 ' CB ' ' O ' ' A' ' 1' ' ' ALA . 4.8 pt-20 -51.91 165.07 0.22 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.483 1.114 . . . . 64.21 110.312 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.42 -64.51 0.03 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.613 1.196 . . . . 52.32 110.905 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 141.52 56.72 0.03 OUTLIER Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.966 -0.854 . . . . 42.5 110.966 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -172.31 31.94 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.965 -0.854 . . . . 54.42 110.965 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.471 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 2.7 m -125.49 154.4 42.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 0.784 . . . . 71.25 110.42 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.2 mt -99.44 79.01 2.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 53.44 109.297 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 94.7 t -72.68 105.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 73.15 109.271 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.426 ' HA ' ' O ' ' B' ' 25' ' ' THR . 11.6 t -118.56 134.87 54.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 53.2 108.279 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.45 ' HB3' HD22 ' A' ' 11' ' ' LEU . 68.9 m 62.83 31.6 16.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 72.4 108.264 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.54 21.61 68.97 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.128 . . . . 23.32 110.98 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -136.18 126.85 27.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 0.732 . . . . 71.31 110.279 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -61.15 112.76 2.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.088 . . . . 74.31 109.319 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -44.12 145.93 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 75.31 110.988 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.73 HG11 ' HG3' ' A' ' 10' ' ' GLU . 2.5 m -94.96 163.68 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 70.45 109.264 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -92.76 151.83 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 52.45 109.333 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.446 ' CG ' HG12 ' A' ' 6' ' ' VAL . 16.4 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 61.21 110.329 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.516 ' HB1' ' HZ3' ' B' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.309 -0.626 . . . . 72.01 109.309 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.413 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.3 p-10 168.37 125.56 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 73.43 109.289 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -48.7 159.72 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.35 110.342 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.57 40.79 96.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.498 1.124 . . . . 62.31 110.93 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.413 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.8 OUTLIER -129.48 164.33 23.95 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 0.773 . . . . 73.24 109.301 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -134.76 139.07 48.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.589 1.18 . . . . 74.0 109.32 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.575 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 13.2 m-85 -123.83 123.74 41.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.425 1.078 . . . . 74.53 111.002 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.534 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -119.06 133.77 55.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 75.32 109.35 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.7 t -77.21 142.24 39.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 72.11 108.274 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.635 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.6 mm-40 -93.13 32.96 1.23 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 72.32 110.34 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.896 HD23 ' HB3' ' B' ' 29' ' ' CYS . 7.8 tp -142.72 -80.63 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 60.31 109.247 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.3 p -67.67 -40.94 84.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 64.2 108.36 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.78 30.73 6.65 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 71.12 111.042 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.426 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 9.0 tt0 -77.29 118.38 19.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 70.35 110.287 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.534 HG22 ' CG ' ' B' ' 8' ' ' LYS . 41.9 t -109.37 124.8 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 64.43 109.329 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.527 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.4 m -134.23 137.93 50.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 71.24 109.338 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CB ' ' CD1' ' A' ' 19' ' ' LEU . 11.7 tmtt? -96.11 121.43 37.87 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 73.45 109.257 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.1 t -67.73 121.75 17.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.54 1.15 . . . . 70.2 109.292 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.711 HD11 ' CB ' ' A' ' 17' ' ' LYS . 5.6 mt -93.4 -53.86 3.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.33 109.338 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 -123.5 116.14 22.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 74.1 110.3 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.432 ' HG3' ' N ' ' B' ' 1' ' ' ALA . 41.8 tt0 -64.03 154.87 32.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 75.41 110.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.422 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -131.79 -98.01 0.73 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.632 1.207 . . . . 64.4 110.952 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 175.79 46.55 0.06 OUTLIER Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.025 -0.83 . . . . 71.22 111.025 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.92 -164.72 13.25 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.027 -0.829 . . . . 53.32 111.027 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.448 ' CG2' ' N ' ' B' ' 26' ' ' LEU . 0.9 OUTLIER -129.03 164.99 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.788 . . . . 52.14 110.365 -179.927 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 ' OE1' ' A' ' 14' ' ' GLN . 6.5 mt -105.61 78.6 1.37 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 73.12 109.31 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 92.9 t -70.95 104.92 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 74.23 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.471 ' HA ' ' O ' ' A' ' 25' ' ' THR . 15.8 t -117.54 135.23 54.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.09 . . . . 64.51 108.289 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.896 ' HB3' HD23 ' B' ' 11' ' ' LEU . 89.4 m 59.8 35.43 22.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 65.3 108.352 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 62.05 21.83 61.93 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.533 1.146 . . . . 62.0 111.033 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -137.27 125.41 23.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 71.33 110.252 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.33 115.47 3.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 73.44 109.301 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.427 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -49.26 151.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.082 . . . . 62.22 110.996 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.635 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -99.23 160.98 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 34.1 109.313 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.575 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -96.49 150.97 20.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 62.23 109.215 -179.928 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 72.22 110.309 179.973 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.307 -0.627 . . . . 55.23 109.307 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -116.97 135.9 53.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 73.22 109.311 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -52.42 163.77 0.39 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.556 1.16 . . . . 74.2 110.269 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 62.11 35.65 91.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 71.44 110.966 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -121.05 169.16 10.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 0.772 . . . . 74.24 109.279 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -132.3 146.64 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 70.11 109.287 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CE2' ' HE2' ' A' ' 35' ' ' LYS . 13.1 m-85 -128.21 126.3 40.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 74.2 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.499 ' HZ2' ' HA2' ' A' ' 13' ' ' GLY . 0.8 OUTLIER -116.1 133.02 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 74.31 109.232 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.4 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 36.7 t -76.2 148.5 37.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.14 . . . . 72.04 108.325 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.466 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.4 mm-40 -100.13 30.82 3.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 73.14 110.358 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.759 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.53 -70.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 63.23 109.293 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.48 ' CB ' ' O ' ' B' ' 22' ' ' GLY . 8.3 p -85.11 -48.14 9.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 63.54 108.297 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.499 ' HA2' ' HZ2' ' A' ' 8' ' ' LYS . . . 114.15 24.65 4.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 75.33 111.04 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.759 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.3 tt0 -63.72 124.31 21.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 70.44 110.29 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.465 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.4 t -111.73 119.46 59.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 73.51 109.308 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.505 HG11 ' OE1' ' A' ' 14' ' ' GLN . 2.1 m -130.47 134.79 61.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 75.34 109.282 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.896 ' HB2' HD11 ' B' ' 19' ' ' LEU . 10.4 tmtt? -97.51 120.62 38.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 75.22 109.287 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.484 HG22 ' CG1' ' B' ' 16' ' ' VAL . 71.1 t -70.49 124.16 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 74.55 109.317 179.921 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.598 HD23 ' HA ' ' B' ' 16' ' ' VAL . 0.5 OUTLIER -96.46 -39.81 9.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 70.1 109.263 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 9.5 pt-20 -148.73 98.9 2.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.576 1.173 . . . . 42.22 110.306 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -49.35 165.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 75.11 110.278 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.26 -70.59 0.1 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.508 1.13 . . . . 32.32 111.009 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.39 53.5 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.011 -0.836 . . . . 33.42 111.011 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.16 -167.97 27.62 Favored Glycine 0 CA--C 1.531 1.032 0 N-CA-C 110.998 -0.841 . . . . 52.23 110.998 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.8 m -123.66 159.53 29.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 0.779 . . . . 72.34 110.415 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.3 mt -103.59 77.92 1.53 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 62.21 109.278 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.2 t -70.59 106.66 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 72.43 109.333 179.926 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 14.4 t -117.43 136.92 52.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 64.21 108.285 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.759 ' HB3' HD13 ' A' ' 11' ' ' LEU . 65.4 m 59.03 30.42 20.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 64.2 108.282 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.31 31.18 78.24 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.495 1.122 . . . . 74.34 111.014 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -146.98 123.72 11.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.578 0.811 . . . . 64.23 110.252 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.11 116.63 3.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 73.13 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.419 ' HG2' ' HB3' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -52.08 143.34 14.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 1.124 . . . . 75.11 110.995 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.466 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -92.48 161.26 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 75.23 109.259 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.57 ' HE2' ' CE2' ' A' ' 7' ' ' TYR . 8.2 mttt -94.54 153.18 18.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 41.11 109.321 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 8.9 mm100 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 74.24 110.284 -179.985 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.667 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.258 -0.645 . . . . 74.4 109.258 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 16.6 m-20 -127.53 146.53 50.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 74.53 109.32 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -51.72 155.86 1.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 70.23 110.272 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.405 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 62.68 36.27 93.04 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.495 1.122 . . . . 70.24 111.045 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -108.55 178.39 4.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 73.23 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.9 t -137.63 137.19 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 65.11 109.288 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.667 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 7.2 m-85 -125.81 122.6 36.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 72.32 110.96 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.43 ' C ' ' HG3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -116.46 132.87 56.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 73.03 109.352 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.5 t -75.15 153.62 38.12 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.492 1.12 . . . . 72.35 108.366 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.486 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.0 mm-40 -107.38 33.28 4.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 71.14 110.26 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.423 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -140.58 -71.09 0.37 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.107 . . . . 72.22 109.316 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.9 p -78.83 -50.05 11.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 64.33 108.287 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.91 33.21 2.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.535 1.147 . . . . 71.34 111.027 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -81.27 125.35 30.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.5 0.764 . . . . 74.45 110.273 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.515 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 2.2 t -113.57 124.61 70.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 72.44 109.329 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.598 ' HA ' HD23 ' A' ' 19' ' ' LEU . 2.3 m -133.18 135.98 55.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.122 . . . . 63.24 109.301 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.405 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 0.0 OUTLIER -92.28 121.4 33.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 55.0 109.266 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.423 HG23 ' HD2' ' B' ' 7' ' ' TYR . 38.0 t -71.95 121.11 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 60.35 109.354 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.896 HD11 ' HB2' ' A' ' 17' ' ' LYS . 4.7 mt -94.82 -50.43 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.148 . . . . 62.02 109.278 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -125.88 116.26 21.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 63.21 110.347 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 pt-20 -73.7 167.37 21.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 72.32 110.312 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.507 ' O ' ' C ' ' B' ' 23' ' ' GLY . . . -177.45 52.79 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 54.41 111.001 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 23' ' ' GLY . . . . . 0.507 ' C ' ' O ' ' B' ' 22' ' ' GLY . . . 28.97 75.81 0.02 OUTLIER Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.03 -0.828 . . . . 71.03 111.03 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -155.37 158.65 28.59 Favored Glycine 0 CA--C 1.531 1.037 0 N-CA-C 111.072 -0.811 . . . . 70.22 111.072 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.807 ' CG2' HG23 ' B' ' 27' ' ' VAL . 1.1 t -110.06 162.27 14.72 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.604 0.826 . . . . 65.44 110.421 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.759 HD21 ' OE1' ' A' ' 14' ' ' GLN . 27.7 mt -116.23 68.29 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.415 1.072 . . . . 70.23 109.314 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.807 HG23 ' CG2' ' B' ' 25' ' ' THR . 96.2 t -64.14 106.19 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 52.2 109.293 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -122.08 134.52 54.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.098 . . . . 72.42 108.269 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.423 ' CB ' HD13 ' B' ' 11' ' ' LEU . 86.9 m 61.05 27.72 17.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 74.2 108.344 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.07 27.94 73.39 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.529 1.143 . . . . 71.33 110.979 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -144.28 119.76 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 75.03 110.302 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 8.7 p-10 -54.2 114.25 1.55 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.471 1.107 . . . . 62.45 109.205 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.441 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -48.3 148.2 1.98 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 62.04 110.959 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.486 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.3 m -97.3 161.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 54.31 109.35 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.478 ' HZ2' ' C ' ' B' ' 36' ' ' GLN . 0.3 OUTLIER -95.43 150.28 20.47 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.123 . . . . 74.43 109.307 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.478 ' C ' ' HZ2' ' B' ' 35' ' ' LYS . 7.9 mm100 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 74.0 110.287 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.508 ' HB3' ' HE1' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.369 -0.604 . . . . 64.32 109.369 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 7.5 m-20 56.18 98.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 43.05 109.287 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 -44.28 154.36 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 51.12 110.292 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.432 ' C ' ' HZ2' ' A' ' 17' ' ' LYS . . . 75.42 29.51 59.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.532 1.145 . . . . 72.12 111.038 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -118.98 160.56 21.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 72.53 109.321 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -124.73 146.43 30.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 73.03 109.37 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.508 ' HE1' ' HB3' ' A' ' 1' ' ' ALA . 8.9 m-85 -125.77 127.27 45.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 70.22 111.052 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.704 ' O ' HG22 ' A' ' 34' ' ' VAL . 13.0 tptp -118.38 136.68 53.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 75.32 109.212 -179.919 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.3 t -81.12 142.95 32.77 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 61.33 108.228 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.681 ' HG3' HG11 ' A' ' 34' ' ' VAL . 7.5 mm-40 -99.8 28.81 4.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 64.41 110.283 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.756 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.2 OUTLIER -129.59 -65.62 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 65.5 109.261 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 22.7 p -90.19 -49.75 6.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 63.43 108.35 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.477 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 116.08 30.27 2.16 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.437 1.086 . . . . 65.41 110.978 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.403 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 1.7 tt0 -75.34 126.63 31.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 71.33 110.308 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.815 HG12 HD21 ' B' ' 19' ' ' LEU . 24.8 t -111.88 130.07 66.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 74.4 109.272 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.459 HG12 HG22 ' B' ' 18' ' ' VAL . 1.0 OUTLIER -135.21 152.83 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.367 1.042 . . . . 62.5 109.331 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.432 ' HZ2' ' C ' ' A' ' 4' ' ' GLY . 1.3 tppt? -108.55 112.37 24.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 62.33 109.329 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 40.6 t -63.09 109.26 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 42.1 109.306 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -78.22 -58.22 3.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.51 1.131 . . . . 33.23 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.0 pt-20 -138.98 114.69 9.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 63.31 110.264 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.504 ' HB2' ' H2 ' ' A' ' 1' ' ' ALA . 10.3 pt-20 -50.42 161.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 64.13 110.31 179.922 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -130.98 -61.61 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.544 1.152 . . . . 75.24 110.95 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 152.42 -21.14 0.83 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.018 -0.833 . . . . 32.11 111.018 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -94.2 -168.89 37.6 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.037 -0.825 . . . . 63.24 111.037 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.441 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.1 m -124.93 165.53 17.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 0.771 . . . . 74.15 110.356 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' HG22 ' A' ' 25' ' ' THR . 3.8 mt -104.66 77.05 1.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 74.3 109.323 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 63.8 t -71.79 105.87 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 72.5 109.294 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.438 ' HA ' ' O ' ' B' ' 25' ' ' THR . 42.7 t -120.25 137.98 53.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 52.12 108.319 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.756 ' HB3' HD22 ' A' ' 11' ' ' LEU . 50.6 m 65.83 16.23 10.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 74.41 108.326 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 80.78 17.88 71.69 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.425 1.078 . . . . 30.14 111.024 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -135.66 128.39 30.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 0.748 . . . . 73.33 110.295 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.4 ' O ' ' O ' ' A' ' 33' ' ' MET . 0.3 OUTLIER -58.8 107.11 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.611 1.195 . . . . 72.13 109.307 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.4 ' O ' ' O ' ' A' ' 32' ' ' ASP . 19.2 ttm -38.33 158.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 61.3 111.03 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.704 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.2 m -106.65 161.06 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 74.14 109.356 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.55 145.97 29.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 62.24 109.252 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 5.6 mm100 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.571 1.17 . . . . 74.43 110.292 -179.982 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.267 -0.642 . . . . 54.54 109.267 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.538 ' ND2' ' OE1' ' B' ' 21' ' ' GLU . 0.1 OUTLIER -166.08 139.23 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 63.54 109.34 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -42.15 122.26 2.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 75.01 110.317 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.7 -21.17 41.55 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.48 1.112 . . . . 75.2 110.985 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.41 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -55.0 161.02 1.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 53.11 109.305 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.8 t -130.88 135.9 59.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 71.05 109.294 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.535 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 9.6 m-85 -125.12 127.24 46.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 64.11 110.993 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.692 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.5 OUTLIER -123.65 132.48 53.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 74.55 109.274 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 49.4 t -74.15 151.9 39.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.103 . . . . 51.13 108.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.708 ' HG3' HG11 ' B' ' 34' ' ' VAL . 3.6 mm-40 -103.36 32.1 3.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 73.43 110.295 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.877 HD23 ' HB3' ' B' ' 29' ' ' CYS . 7.2 tp -142.35 -77.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 71.32 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 20.7 p -70.84 -41.82 70.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 71.12 108.265 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 99.93 31.89 5.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.379 1.05 . . . . 74.1 110.98 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.405 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.0 tt0 -76.36 121.52 23.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 0.771 . . . . 64.12 110.246 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.588 HG22 ' HB2' ' B' ' 8' ' ' LYS . 64.6 t -110.11 129.5 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.095 . . . . 44.22 109.271 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.7 m -141.3 136.02 32.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 74.32 109.29 179.919 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.24 115.41 28.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 64.33 109.366 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.459 HG22 HG12 ' A' ' 16' ' ' VAL . 3.5 t -67.79 125.59 25.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.594 1.184 . . . . 55.52 109.349 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.815 HD21 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -104.32 -35.6 7.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 73.04 109.317 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -128.75 94.97 3.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 75.44 110.369 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.538 ' OE1' ' ND2' ' B' ' 2' ' ' ASN . 41.7 tt0 -55.57 144.08 27.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.625 1.203 . . . . 71.31 110.319 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.436 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -124.57 -143.69 6.21 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.552 1.157 . . . . 65.51 111.01 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.72 49.25 0.92 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.01 -0.836 . . . . 71.04 111.01 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.4 -173.74 26.21 Favored Glycine 0 CA--C 1.531 1.078 0 N-CA-C 111.003 -0.839 . . . . 42.4 111.003 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.438 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 18.5 m -124.07 154.36 40.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 0.81 . . . . 75.22 110.399 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 mt -93.63 77.12 4.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.501 1.126 . . . . 75.1 109.278 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -69.27 105.39 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 74.32 109.294 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.441 ' HA ' ' O ' ' A' ' 25' ' ' THR . 26.5 t -120.46 131.71 54.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 70.12 108.291 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.877 ' HB3' HD23 ' B' ' 11' ' ' LEU . 69.0 m 62.85 32.48 15.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 71.34 108.333 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.42 19.25 66.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.556 1.16 . . . . 75.14 110.96 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 21.9 tt0 -136.98 123.09 20.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 71.55 110.286 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.31 109.49 0.78 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.522 1.139 . . . . 65.52 109.338 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 148.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 73.23 110.959 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.708 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -94.11 162.24 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 53.33 109.26 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.535 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -97.82 151.04 20.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 75.11 109.34 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 61.21 110.311 -179.981 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.407 ' N ' ' HB2' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.343 -0.614 . . . . 64.25 109.343 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -158.07 124.86 4.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 72.54 109.356 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -64.95 116.31 6.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 64.42 110.282 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 108.02 -24.64 22.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 45.12 111.094 -179.915 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -70.71 138.55 50.67 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 0.769 . . . . 54.03 109.271 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' N ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -101.42 161.5 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 62.3 109.328 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.464 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 16.2 m-85 -138.99 134.63 33.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 72.12 111.051 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.672 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -126.08 136.25 52.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 75.4 109.287 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.405 ' N ' ' HG3' ' A' ' 8' ' ' LYS . 41.8 t -82.4 142.17 32.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 73.22 108.273 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.586 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.9 mm-40 -99.69 31.8 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 73.15 110.36 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.461 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -133.49 -64.28 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 75.5 109.301 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.4 p -91.67 -48.46 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 54.04 108.338 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 117.1 23.26 3.93 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.462 1.101 . . . . 71.14 111.023 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.444 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -62.11 124.44 20.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 0.786 . . . . 62.02 110.357 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.43 HG22 ' HD3' ' A' ' 8' ' ' LYS . 71.0 t -114.49 115.97 51.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 64.13 109.225 -179.902 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.2 m -128.6 153.83 38.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 71.42 109.312 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.44 122.92 48.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 64.42 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.46 ' HA ' HG12 ' B' ' 16' ' ' VAL . 86.8 t -73.23 115.65 14.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.517 1.136 . . . . 65.42 109.315 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.467 ' CD1' ' HB2' ' B' ' 17' ' ' LYS . 0.2 OUTLIER -94.49 -58.9 2.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 74.02 109.279 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -117.85 92.45 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 74.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.407 ' HB2' ' N ' ' A' ' 1' ' ' ALA . 0.0 OUTLIER -50.49 157.99 0.66 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.554 1.159 . . . . 71.45 110.33 179.957 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.91 -112.31 1.35 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.42 1.075 . . . . 41.33 110.984 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -164.29 51.32 0.29 Allowed Glycine 0 CA--C 1.531 1.072 0 N-CA-C 111.019 -0.832 . . . . 75.51 111.019 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.51 -170.24 21.42 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.024 -0.831 . . . . 73.45 111.024 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.476 HG21 ' CB ' ' A' ' 32' ' ' ASP . 3.4 m -126.72 145.83 50.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 0.769 . . . . 71.42 110.363 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -86.72 76.37 9.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.59 1.181 . . . . 72.32 109.3 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 71.8 t -68.54 105.11 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 71.02 109.252 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.408 ' HA ' ' O ' ' B' ' 25' ' ' THR . 34.3 t -120.97 134.05 55.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.522 1.139 . . . . 73.52 108.333 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.461 ' HB3' HD22 ' A' ' 11' ' ' LEU . 33.9 m 64.15 28.33 14.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 51.04 108.295 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.18 21.06 75.51 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 74.53 111.036 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -137.83 129.1 27.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 0.745 . . . . 43.42 110.34 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.476 ' CB ' HG21 ' A' ' 25' ' ' THR . 0.5 OUTLIER -61.02 104.81 0.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 70.3 109.26 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -39.27 147.46 0.07 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.119 . . . . 53.04 110.995 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.672 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.4 m -91.49 161.3 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 72.21 109.326 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.413 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -106.65 150.65 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 63.41 109.363 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.413 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 20.5 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 61.33 110.251 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.717 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.338 -0.616 . . . . 61.02 109.338 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.507 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.4 p30 44.04 100.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 73.31 109.276 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.472 ' C ' ' O ' ' B' ' 2' ' ' ASN . 46.3 mt-10 -33.63 149.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 54.02 110.235 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.17 29.84 36.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.579 1.174 . . . . 54.14 111.016 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.409 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -125.0 169.73 11.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 0.746 . . . . 61.52 109.26 -179.936 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -133.11 146.61 32.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 74.4 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.49 ' HE2' HG21 ' B' ' 18' ' ' VAL . 18.7 m-85 -128.02 121.28 29.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 74.04 110.957 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.497 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -114.49 128.42 56.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 72.03 109.268 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.0 t -72.75 137.42 45.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.153 . . . . 63.44 108.302 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.781 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.3 mm-40 -91.58 33.65 1.0 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 75.11 110.257 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.851 HD13 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.78 0.61 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 75.52 109.384 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.8 p -93.71 -44.32 8.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 75.22 108.34 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 13' ' ' GLY . . . . . 0.649 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 116.18 16.77 6.52 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.555 1.159 . . . . 73.54 111.032 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.57 107.85 0.29 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 0.729 . . . . 62.4 110.271 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.649 HG23 ' O ' ' B' ' 13' ' ' GLY . 73.1 t -105.05 111.03 32.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 61.13 109.262 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.46 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.1 m -124.57 145.36 31.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 73.24 109.246 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.467 ' HB2' ' CD1' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -101.97 123.89 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 65.1 109.248 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.717 HG11 ' HB1' ' B' ' 1' ' ' ALA . 65.9 t -67.6 117.06 8.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.3 109.262 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.68 -53.91 4.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 64.35 109.25 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' B' ' 20' ' ' GLU . 0.1 OUTLIER -131.41 117.89 19.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 73.43 110.322 179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.689 ' HG3' ' HB3' ' B' ' 1' ' ' ALA . 74.2 tt0 -58.31 155.27 11.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 75.35 110.308 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.435 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -139.12 -133.65 3.07 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.479 1.112 . . . . 71.2 110.986 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -144.55 50.25 0.66 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.974 -0.851 . . . . 74.34 110.974 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 24' ' ' GLY . . . . . 0.402 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.56 -175.0 32.12 Favored Glycine 0 CA--C 1.529 0.943 0 N-CA-C 110.997 -0.841 . . . . 51.41 110.997 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.408 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 26.4 m -125.1 165.65 17.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.408 0.711 . . . . 75.13 110.454 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.403 ' N ' HG22 ' B' ' 25' ' ' THR . 2.1 mt -106.63 81.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 74.23 109.356 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 75.4 t -76.25 106.64 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 71.5 109.317 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 25' ' ' THR . 27.6 t -120.17 134.61 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 72.42 108.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.851 ' HB3' HD13 ' B' ' 11' ' ' LEU . 54.1 m 62.3 32.23 17.13 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.111 . . . . 44.34 108.274 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.77 24.82 68.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.547 1.154 . . . . 71.45 111.037 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -141.29 124.04 16.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.566 0.804 . . . . 50.1 110.296 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.16 112.79 2.04 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.479 1.112 . . . . 72.11 109.234 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.404 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 5.7 ttm -41.52 143.67 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 65.52 110.964 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.781 HG11 ' HG3' ' B' ' 10' ' ' GLU . 0.9 OUTLIER -93.1 156.08 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 74.33 109.281 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.428 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 0.0 OUTLIER -87.7 145.36 26.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.091 . . . . 75.41 109.288 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.428 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 8.1 mm100 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.383 1.052 . . . . 73.31 110.249 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.694 ' HB3' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.309 -0.626 . . . . 72.35 109.309 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -119.43 137.51 53.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 73.24 109.295 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.2 mt-10 -47.37 157.73 0.2 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 74.34 110.344 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.82 34.27 77.19 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 35.44 110.995 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.69 170.6 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 73.32 109.256 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.487 HG12 ' CG ' ' A' ' 36' ' ' GLN . 4.1 t -130.4 146.16 34.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 61.0 109.299 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.574 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 6.6 m-85 -133.24 122.23 23.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 75.11 111.048 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.852 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -116.53 131.25 57.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 63.31 109.312 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.2 t -77.93 133.4 38.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.161 . . . . 63.14 108.352 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.762 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.2 mm-40 -89.85 30.26 1.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.562 1.164 . . . . 73.25 110.326 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.607 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -129.92 -62.85 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 65.22 109.289 -179.93 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 9.6 p -96.48 -44.23 7.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 64.14 108.345 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.499 ' O ' HG23 ' A' ' 15' ' ' VAL . . . 114.99 19.95 5.81 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 75.41 110.993 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.81 116.06 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 63.21 110.276 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.786 ' O ' HD22 ' B' ' 19' ' ' LEU . 10.9 t -107.3 118.9 55.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 74.45 109.266 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.521 ' CG1' HG22 ' B' ' 18' ' ' VAL . 0.9 OUTLIER -130.49 137.43 56.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 72.44 109.263 179.933 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.526 ' N ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -97.23 115.7 28.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 54.53 109.264 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.416 HG23 ' HD2' ' A' ' 7' ' ' TYR . 38.2 t -65.3 118.07 7.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 64.23 109.276 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.417 ' C ' HD12 ' A' ' 19' ' ' LEU . 1.3 tp -92.15 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 51.23 109.288 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -122.75 91.73 3.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 43.2 110.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.694 ' HG3' ' HB3' ' A' ' 1' ' ' ALA . 10.1 tm-20 -65.2 155.93 33.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 54.51 110.291 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -129.54 -96.43 0.8 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.519 1.137 . . . . 71.31 111.012 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.73 55.17 0.28 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.048 -0.821 . . . . 73.21 111.048 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -157.1 178.22 33.59 Favored Glycine 0 CA--C 1.531 1.06 0 N-CA-C 110.986 -0.845 . . . . 73.01 110.986 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.635 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -116.36 172.16 7.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 0.766 . . . . 74.02 110.385 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.7 mt -115.19 76.33 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 62.11 109.278 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.635 HG23 ' CG2' ' A' ' 25' ' ' THR . 85.0 t -69.82 106.29 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 65.22 109.273 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.445 ' CB ' ' O ' ' B' ' 25' ' ' THR . 46.9 t -121.05 135.5 55.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 71.14 108.291 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.607 ' HB3' HD22 ' A' ' 11' ' ' LEU . 32.8 m 66.03 22.04 11.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 72.3 108.258 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 75.82 17.15 80.22 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.501 1.125 . . . . 34.23 110.993 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -135.84 131.43 35.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.776 . . . . 70.52 110.304 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.6 111.89 2.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 64.42 109.299 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.9 ttm -41.13 153.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 73.03 110.947 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.852 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.5 m -98.91 162.05 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 42.3 109.312 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.574 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -94.03 153.63 18.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 73.22 109.288 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.487 ' CG ' HG12 ' A' ' 6' ' ' VAL . 27.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 74.4 110.26 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.478 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.272 -0.64 . . . . 70.44 109.272 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -137.28 149.32 47.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.12 109.288 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -50.35 159.55 0.47 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 73.11 110.264 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.45 30.2 77.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.558 1.161 . . . . 40.42 111.021 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -109.55 168.58 9.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 0.756 . . . . 74.04 109.351 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.43 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 3.2 t -132.63 135.87 56.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 74.33 109.2 -179.907 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.478 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 9.1 m-85 -126.4 121.09 31.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 64.22 110.979 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.632 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -117.22 132.59 56.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 73.23 109.304 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.3 t -74.55 139.34 43.68 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.555 1.159 . . . . 64.52 108.378 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.712 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.3 mm-40 -90.36 35.48 0.87 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 70.02 110.341 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.846 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.7 tp -143.16 -77.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 74.32 109.298 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -75.55 -40.58 56.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 71.23 108.373 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 13' ' ' GLY . . . . . 0.591 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 106.58 20.57 8.89 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.536 1.148 . . . . 22.33 111.028 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.404 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.2 OUTLIER -59.33 107.25 0.54 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.551 0.795 . . . . 75.43 110.322 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' B' ' 8' ' ' LYS . 98.8 t -104.5 116.02 47.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 61.22 109.318 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' A' ' 16' ' ' VAL . 1.9 m -126.67 136.02 62.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 63.53 109.362 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.55 ' O ' HD13 ' B' ' 19' ' ' LEU . 0.2 OUTLIER -98.62 114.93 27.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 73.55 109.327 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.521 HG22 ' CG1' ' A' ' 16' ' ' VAL . 87.1 t -74.72 131.8 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 72.24 109.313 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.786 HD22 ' O ' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -120.8 -8.48 9.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 72.21 109.28 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.554 ' OE1' HG21 ' A' ' 15' ' ' VAL . 6.0 tt0 -145.25 107.13 4.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 72.22 110.242 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.3 pt-20 -71.2 159.7 34.18 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.537 1.148 . . . . 65.02 110.26 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.59 -105.3 0.57 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.497 1.123 . . . . 70.55 111.066 179.858 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -172.31 47.86 0.17 Allowed Glycine 0 CA--C 1.531 1.065 0 N-CA-C 110.936 -0.866 . . . . 75.02 110.936 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 24' ' ' GLY . . . . . 0.407 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.77 -178.14 33.5 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.01 -0.836 . . . . 62.21 111.01 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.602 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -116.53 172.91 6.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.535 0.785 . . . . 65.2 110.452 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.7 mt -112.49 76.59 0.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 70.34 109.342 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.602 HG23 ' CG2' ' B' ' 25' ' ' THR . 75.8 t -69.34 106.24 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 71.25 109.326 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.402 ' HA ' ' O ' ' A' ' 25' ' ' THR . 36.0 t -118.06 132.31 56.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 72.44 108.293 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.846 ' HB3' HD23 ' B' ' 11' ' ' LEU . 95.9 m 62.63 29.15 16.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.04 108.255 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.05 18.7 74.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.567 1.167 . . . . 45.3 111.038 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 58.2 tt0 -135.47 125.94 26.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 73.41 110.286 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.26 114.58 2.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.441 1.088 . . . . 75.21 109.283 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.405 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 7.5 ttm -45.42 148.37 0.68 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.639 1.212 . . . . 74.43 110.994 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.712 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -95.48 158.7 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 72.24 109.261 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.418 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 6.7 tmtt? -90.96 148.3 22.52 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.533 1.146 . . . . 63.34 109.253 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.43 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 12.5 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 75.33 110.238 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.409 ' N ' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.342 -0.614 . . . . 55.32 109.342 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 163.72 117.04 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 55.42 109.276 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -44.14 148.48 0.42 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.595 1.185 . . . . 74.31 110.274 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.55 34.57 79.21 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.481 1.113 . . . . 73.51 110.995 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -116.65 164.94 13.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 0.76 . . . . 71.04 109.308 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.01 147.89 33.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 41.32 109.267 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.471 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 6.1 m-85 -131.64 128.05 38.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 74.14 110.977 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.473 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 11.1 tptp -117.29 137.33 52.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 74.25 109.301 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.401 ' N ' ' HD2' ' A' ' 8' ' ' LYS . 47.5 t -82.08 145.12 30.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 52.4 108.35 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.431 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.5 mm-40 -100.57 33.35 2.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 63.31 110.305 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.556 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.69 -70.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 45.23 109.281 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.9 p -82.17 -51.44 7.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 63.52 108.232 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.473 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 114.61 33.71 1.69 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.525 1.141 . . . . 54.43 110.99 -179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.521 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.4 tt0 -79.75 130.95 35.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 71.53 110.352 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.748 HG12 HD21 ' B' ' 19' ' ' LEU . 39.4 t -115.84 123.78 71.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.573 1.171 . . . . 75.22 109.338 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.538 ' HA ' HD23 ' B' ' 19' ' ' LEU . 1.6 m -130.49 138.42 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 72.33 109.324 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -103.28 112.4 25.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 72.12 109.274 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.784 HG22 HG12 ' B' ' 16' ' ' VAL . 42.8 t -62.44 121.4 11.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 73.33 109.296 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.838 HD21 HG12 ' B' ' 15' ' ' VAL . 0.6 OUTLIER -90.51 -37.01 14.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.112 . . . . 74.24 109.283 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.511 ' CD ' ' CG2' ' B' ' 15' ' ' VAL . 3.5 pt-20 -149.44 114.59 5.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 73.4 110.248 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 48.1 tt0 -56.86 153.05 11.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 72.21 110.262 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -126.08 -61.48 0.16 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.47 1.107 . . . . 52.03 111.017 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 137.57 57.17 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 N-CA-C 110.968 -0.853 . . . . 42.34 110.968 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.64 -169.25 27.96 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.995 -0.842 . . . . 45.23 110.995 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.455 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 31.3 m -123.88 160.25 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 73.32 110.465 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 5.1 mt -108.52 77.43 1.09 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 55.22 109.319 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 95.9 t -72.33 105.11 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 64.34 109.328 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.446 ' HA ' ' O ' ' B' ' 25' ' ' THR . 35.6 t -120.3 136.88 54.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 61.14 108.359 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.556 ' HB3' HD13 ' A' ' 11' ' ' LEU . 63.0 m 63.5 23.91 13.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 73.52 108.301 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.55 25.28 74.57 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.522 1.139 . . . . 63.24 110.976 179.921 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.4 127.29 19.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.44 0.729 . . . . 74.55 110.334 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.439 ' OD1' HG23 ' A' ' 25' ' ' THR . 1.3 t0 -60.77 110.92 1.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 63.12 109.34 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.93 145.28 2.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.408 1.068 . . . . 73.35 110.97 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.471 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -95.45 161.96 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 75.41 109.333 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.89 146.09 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 74.41 109.333 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.04 110.302 179.988 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.438 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.47 0.533 0 N-CA-C 107.61 -1.255 . . . . 74.34 107.61 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 44.1 m-80 -130.14 146.39 51.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 109.278 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -45.11 152.1 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 74.45 110.243 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.69 31.24 70.45 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 63.32 110.99 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -102.8 174.41 5.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 0.802 . . . . 74.21 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.569 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 4.2 t -138.91 132.54 39.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 73.41 109.316 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.631 ' O ' ' HE3' ' B' ' 33' ' ' MET . 6.9 m-85 -123.94 120.91 33.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 73.32 111.071 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.508 ' HB2' HG13 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -115.15 134.22 55.35 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.453 1.096 . . . . 75.35 109.258 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 9' ' ' CYS . . . . . 0.417 ' HB2' ' SD ' ' B' ' 33' ' ' MET . 49.7 t -77.97 140.67 39.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.143 . . . . 64.43 108.274 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.724 ' HG3' HG11 ' B' ' 34' ' ' VAL . 0.9 OUTLIER -91.2 32.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 63.4 110.244 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.905 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.2 tp -142.11 -82.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 72.21 109.321 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 18.8 p -65.6 -41.4 92.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 74.43 108.355 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.75 30.89 6.58 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.477 1.111 . . . . 50.4 110.976 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.411 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 10.7 tt0 -79.13 119.28 22.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 74.51 110.324 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.838 HG12 HD21 ' A' ' 19' ' ' LEU . 2.0 t -110.41 121.66 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.133 . . . . 52.3 109.26 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.784 HG12 HG22 ' A' ' 18' ' ' VAL . 3.1 m -127.33 136.6 60.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 75.24 109.265 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.26 113.04 24.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 62.32 109.309 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.473 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.2 t -69.04 123.68 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 60.34 109.319 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.748 HD21 HG12 ' A' ' 15' ' ' VAL . 0.5 OUTLIER -103.33 -39.28 6.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 72.12 109.31 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -122.44 104.39 9.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 74.43 110.296 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.427 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 44.8 tt0 -59.99 151.43 26.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 63.13 110.359 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.427 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -132.44 -146.42 5.65 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.557 1.161 . . . . 64.13 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.83 44.78 1.16 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.969 -0.853 . . . . 73.3 110.969 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.24 -171.22 22.32 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.953 -0.859 . . . . 64.44 110.953 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.446 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 16.9 m -124.6 162.55 23.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 0.729 . . . . 74.01 110.402 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.521 HD21 ' OE1' ' A' ' 14' ' ' GLN . 2.9 mt -100.73 79.24 2.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 64.35 109.269 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.97 105.56 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 73.02 109.288 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.455 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.8 t -117.77 133.37 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 65.31 108.306 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.905 ' HB3' HD23 ' B' ' 11' ' ' LEU . 84.2 m 58.25 39.56 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 60.45 108.312 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.52 22.8 53.09 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.497 1.123 . . . . 75.53 111.074 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -138.17 121.28 16.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 73.3 110.343 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.07 110.62 0.97 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 72.03 109.301 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.631 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -42.15 148.98 0.17 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 72.21 110.994 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.724 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -95.91 158.56 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 42.53 109.284 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.569 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 0.8 OUTLIER -92.17 151.08 20.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 64.24 109.299 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 22.9 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 63.22 110.315 179.962 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.494 ' HB3' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.347 -0.612 . . . . 74.11 109.347 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.402 ' O ' ' OD2' ' A' ' 5' ' ' ASP . 1.2 m120 -114.29 139.56 49.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 64.55 109.294 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 -58.03 157.64 7.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 63.13 110.289 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.9 37.2 87.87 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 72.53 110.986 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.402 ' OD2' ' O ' ' A' ' 2' ' ' ASN . 1.0 OUTLIER -119.81 171.45 8.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 0.785 . . . . 64.13 109.3 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.2 t -130.9 145.05 36.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.42 1.075 . . . . 75.52 109.326 179.917 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.667 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 10.2 m-85 -130.72 118.41 20.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.39 1.056 . . . . 70.34 111.023 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.449 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -112.21 132.42 54.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 74.44 109.301 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.408 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 41.9 t -75.08 139.26 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 41.32 108.297 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.613 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.3 mm-40 -94.23 33.32 1.39 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.462 1.101 . . . . 74.5 110.335 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.621 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.41 -66.15 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 70.12 109.354 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -86.74 -45.83 10.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 73.03 108.36 179.918 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.47 29.78 4.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.127 . . . . 73.32 110.987 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -79.36 120.11 23.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 61.34 110.283 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.535 HG12 HD21 ' B' ' 19' ' ' LEU . 4.9 t -107.86 128.71 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 72.11 109.356 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.655 ' HA ' HD23 ' B' ' 19' ' ' LEU . 2.7 m -135.22 134.96 52.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 71.43 109.339 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -91.5 113.68 26.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 70.24 109.285 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.427 HG23 ' HD2' ' A' ' 7' ' ' TYR . 48.6 t -64.32 119.28 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 72.21 109.265 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tp -85.38 -56.46 3.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 73.2 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.1 pt-20 -137.07 107.61 6.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.601 1.188 . . . . 73.43 110.32 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.494 ' HG3' ' HB3' ' A' ' 1' ' ' ALA . 9.2 tm-20 -57.24 156.98 6.73 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.45 1.094 . . . . 65.12 110.316 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -124.88 -79.65 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 74.21 110.999 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 169.98 55.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.024 0 N-CA-C 110.986 -0.846 . . . . 73.23 110.986 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.4 -174.16 34.72 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.994 -0.843 . . . . 64.34 110.994 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.426 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.4 m -122.6 153.12 39.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 64.22 110.382 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.1 mt -93.79 83.47 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 73.4 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 59.3 t -80.64 105.56 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 62.03 109.265 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.472 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.4 t -119.58 139.5 52.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 75.13 108.306 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.621 ' HB3' HD22 ' A' ' 11' ' ' LEU . 62.9 m 62.61 19.7 11.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 51.42 108.295 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 76.93 25.14 65.11 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.444 1.09 . . . . 64.14 110.977 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -139.86 135.02 32.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 73.34 110.318 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 108.09 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 64.4 109.29 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.438 ' HG3' ' C ' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -40.9 148.25 0.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 72.03 111.038 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.613 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -98.74 160.94 3.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 72.52 109.331 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.667 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -91.43 149.88 21.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 61.25 109.344 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 72.23 110.31 -179.943 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.417 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.311 -0.626 . . . . 73.3 109.311 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -135.49 146.82 48.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 73.4 109.332 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 54.7 mt-10 -46.57 157.81 0.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 71.24 110.271 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.26 29.14 74.35 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.542 1.151 . . . . 74.54 111.058 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -108.05 164.06 12.61 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.527 0.781 . . . . 63.43 109.274 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -135.53 136.36 50.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 71.23 109.305 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.44 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 11.6 m-85 -120.48 127.79 52.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 63.51 111.001 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.554 ' HD3' HG22 ' B' ' 15' ' ' VAL . 0.8 OUTLIER -118.74 131.84 56.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 73.12 109.256 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 52.4 t -72.97 155.5 39.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 54.33 108.276 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.478 ' HG3' HG11 ' B' ' 34' ' ' VAL . 3.1 mm-40 -104.7 31.66 4.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 63.05 110.332 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.881 HD23 ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -144.92 -77.77 0.2 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 1.138 . . . . 73.24 109.274 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.0 p -69.71 -38.47 76.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 30.4 108.275 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.46 33.72 7.42 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.135 . . . . 72.31 110.978 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.2 tt0 -77.96 128.72 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 75.1 110.322 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.554 HG22 ' HD3' ' B' ' 8' ' ' LYS . 48.7 t -112.64 128.26 69.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 64.2 109.273 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.8 m -133.0 134.5 57.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 42.1 109.321 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.407 ' O ' ' HG3' ' B' ' 17' ' ' LYS . 0.0 OUTLIER -95.91 116.12 28.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 75.11 109.332 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.535 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.7 t -69.87 124.53 26.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 61.4 109.302 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.655 HD23 ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -96.19 -40.07 9.37 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.131 . . . . 72.41 109.265 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -146.04 111.45 5.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.429 1.081 . . . . 73.14 110.302 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -57.61 165.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 72.41 110.271 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.43 -73.94 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.498 1.124 . . . . 74.14 111.0 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.17 53.62 0.01 OUTLIER Glycine 0 CA--C 1.53 0.975 0 N-CA-C 110.991 -0.844 . . . . 72.23 110.991 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 24' ' ' GLY . . . . . 0.412 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -168.01 -165.14 24.9 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.024 -0.83 . . . . 71.05 111.024 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.519 HG21 ' HB3' ' B' ' 32' ' ' ASP . 26.6 m -127.37 156.47 41.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 0.76 . . . . 73.25 110.442 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -99.88 83.04 2.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 64.25 109.327 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.8 t -71.96 107.43 2.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 73.3 109.382 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.426 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.6 t -118.97 130.75 55.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 71.15 108.301 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.881 ' HB3' HD23 ' B' ' 11' ' ' LEU . 98.6 m 61.98 35.84 15.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.116 . . . . 41.04 108.288 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 61.8 22.62 62.34 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.522 1.139 . . . . 23.54 111.009 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -138.0 120.68 16.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 0.765 . . . . 75.23 110.358 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.519 ' HB3' HG21 ' B' ' 25' ' ' THR . 5.2 m-20 -56.69 113.93 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 63.01 109.318 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.7 ttm -47.24 142.14 4.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 53.31 110.989 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.478 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.35 160.02 2.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.559 1.162 . . . . 73.33 109.255 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.414 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 1.6 tmtm? -94.33 151.28 19.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 74.14 109.232 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.414 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 8.4 mm100 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 63.01 110.295 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.541 ' HB1' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.323 -0.621 . . . . 61.14 109.323 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.6 m120 -168.79 133.04 1.5 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 74.22 109.304 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 -72.51 137.41 46.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 64.13 110.285 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.96 21.49 73.93 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.528 1.142 . . . . 74.24 110.953 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -113.75 128.62 56.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 0.801 . . . . 63.15 109.276 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.462 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -90.81 155.36 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 73.11 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.562 ' CE1' ' HD2' ' A' ' 35' ' ' LYS . 19.9 m-85 -139.56 124.92 19.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 75.11 110.969 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.491 ' HD3' ' CG2' ' A' ' 15' ' ' VAL . 1.1 tptm -115.06 134.8 54.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 54.42 109.303 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.4 t -78.33 147.5 34.19 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 75.4 108.376 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -102.45 34.1 2.9 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 74.22 110.323 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.7 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -139.23 -68.16 0.44 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 54.01 109.323 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.4 p -84.77 -47.36 10.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 71.21 108.29 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.93 34.46 2.78 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.46 1.1 . . . . 41.41 110.97 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.407 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 14.4 tt0 -79.58 131.24 35.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.781 . . . . 72.21 110.274 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.491 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.5 t -111.43 120.74 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 63.42 109.274 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -130.9 136.42 58.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 71.34 109.254 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.416 ' CE ' HG23 ' A' ' 6' ' ' VAL . 0.8 OUTLIER -100.17 122.15 42.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 73.44 109.309 179.963 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.454 ' HA ' HG12 ' B' ' 16' ' ' VAL . 93.0 t -73.81 121.23 24.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 73.22 109.348 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 mp -98.67 -55.81 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 73.4 109.278 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -110.3 122.09 46.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 65.11 110.256 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 39.0 tt0 -67.5 150.87 48.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 74.22 110.313 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.92 -62.42 0.09 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 71.22 110.998 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 124.84 46.18 0.25 Allowed Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.002 -0.839 . . . . 72.45 111.002 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.95 -168.41 13.75 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 110.985 -0.846 . . . . 75.41 110.985 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.437 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.6 m -124.86 147.68 48.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 62.54 110.376 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -96.6 79.46 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 74.44 109.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 97.1 t -73.25 106.58 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 55.41 109.305 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 18.0 t -120.31 135.41 55.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.54 108.311 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.7 ' HB3' HD13 ' A' ' 11' ' ' LEU . 68.7 m 63.76 27.23 14.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 74.43 108.323 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.48 22.65 76.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.527 1.142 . . . . 74.34 111.033 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 -138.26 127.68 24.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 75.52 110.305 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -61.25 116.95 5.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 64.2 109.334 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.413 ' HE3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -52.82 150.28 5.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 75.31 110.983 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.444 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -99.41 159.93 3.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.533 1.146 . . . . 70.21 109.279 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -88.96 152.99 21.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 62.34 109.329 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.462 ' CG ' HG12 ' A' ' 6' ' ' VAL . 22.4 mm-40 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.1 . . . . 73.44 110.28 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.497 ' O ' ' ND2' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.281 -0.637 . . . . 44.33 109.281 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.497 ' ND2' ' O ' ' B' ' 1' ' ' ALA . 0.4 OUTLIER 176.62 119.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 52.22 109.342 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 30.6 mt-10 -48.69 149.38 1.75 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 74.24 110.298 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 4' ' ' GLY . . . . . 0.408 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 70.76 34.65 66.4 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.489 1.118 . . . . 43.14 110.967 179.932 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.412 ' CB ' ' HE2' ' B' ' 35' ' ' LYS . 1.0 OUTLIER -116.48 163.8 15.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 0.722 . . . . 74.24 109.269 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.858 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 3.2 t -131.03 135.26 60.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 72.04 109.3 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.43 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 12.7 m-85 -124.45 122.99 39.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 73.33 110.963 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.496 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -117.91 131.86 56.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 74.13 109.297 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.5 t -76.35 140.99 41.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 62.11 108.322 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.75 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.4 mm-40 -97.33 27.48 4.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.583 1.177 . . . . 74.1 110.289 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.614 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -128.99 -66.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 64.35 109.263 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.8 p -87.45 -48.1 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 42.13 108.313 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.09 29.13 3.12 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.445 1.091 . . . . 75.03 111.018 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -76.25 118.83 19.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 0.769 . . . . 75.24 110.295 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.496 HG22 ' HB2' ' B' ' 8' ' ' LYS . 76.0 t -108.85 116.89 53.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 53.11 109.255 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.454 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.0 m -125.48 137.22 58.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 63.02 109.319 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 17' ' ' LYS . . . . . 0.408 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 1.3 tmtm? -95.93 114.21 25.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 73.25 109.306 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.421 HG23 ' HD2' ' B' ' 7' ' ' TYR . 50.7 t -63.3 120.69 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 73.53 109.275 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 30.3 mt -92.94 -50.56 5.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 70.45 109.257 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -125.69 101.25 6.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 64.3 110.323 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.414 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 2.6 pt-20 -52.38 159.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 75.0 110.277 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.64 -131.38 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.53 1.144 . . . . 51.21 110.938 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -146.04 48.17 0.69 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.966 -0.854 . . . . 73.22 110.966 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.65 -174.68 28.68 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.99 -0.844 . . . . 74.22 110.99 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -124.49 148.02 47.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 0.758 . . . . 75.01 110.407 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -88.12 82.61 7.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.547 1.154 . . . . 64.12 109.297 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 70.3 t -74.24 107.17 4.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 74.32 109.329 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.437 ' HA ' ' O ' ' A' ' 25' ' ' THR . 11.3 t -119.63 136.59 54.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 74.14 108.327 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.614 ' HB3' HD22 ' B' ' 11' ' ' LEU . 64.3 m 62.03 29.78 17.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 74.1 108.284 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.93 24.07 72.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.441 1.088 . . . . 61.3 110.982 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -140.92 128.72 21.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 0.744 . . . . 71.42 110.271 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -61.8 113.11 2.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 72.5 109.255 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.426 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -44.5 150.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 54.22 111.037 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.75 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -96.88 158.37 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 74.14 109.319 -179.941 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.858 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 1.9 tmtm? -93.47 152.14 19.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 62.02 109.328 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 54.4 110.329 179.968 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.717 ' HB3' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.337 -0.616 . . . . 71.24 109.337 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -141.75 139.91 32.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 75.01 109.255 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 67.6 mt-10 -47.59 156.27 0.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 71.14 110.23 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.475 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 67.39 36.8 89.69 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 72.32 111.032 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -123.11 167.88 13.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 63.33 109.302 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.449 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.3 t -134.15 147.91 30.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 64.11 109.347 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.514 ' CZ ' ' HD2' ' A' ' 35' ' ' LYS . 11.6 m-85 -130.89 121.8 25.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 71.44 111.024 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.486 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -114.16 129.1 56.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 70.43 109.306 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.4 t -73.67 141.25 46.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.566 1.166 . . . . 65.43 108.343 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.78 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.5 mm-40 -97.23 30.38 2.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.482 1.114 . . . . 62.44 110.319 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.576 HD13 ' CB ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -132.56 -64.79 0.74 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 64.21 109.273 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.23 -47.54 7.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 75.33 108.318 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.6 32.11 2.8 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.471 1.107 . . . . 64.33 110.982 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 1' ' ' ALA . 13.4 tt0 -80.68 122.99 27.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 0.792 . . . . 72.32 110.274 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.992 HG12 HD21 ' B' ' 19' ' ' LEU . 19.8 t -108.49 125.91 65.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 64.04 109.343 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.1 m -131.64 135.93 58.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 72.05 109.329 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.475 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.2 OUTLIER -97.79 117.51 32.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 74.33 109.301 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.638 HG22 HG12 ' B' ' 16' ' ' VAL . 54.9 t -69.31 121.26 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 73.34 109.283 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.719 HD21 HG12 ' B' ' 15' ' ' VAL . 0.4 OUTLIER -91.91 -39.89 11.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 45.11 109.334 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.474 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 6.0 pt-20 -148.71 98.76 2.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 74.32 110.304 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.717 ' HG3' ' HB3' ' A' ' 1' ' ' ALA . 3.9 tm-20 -55.77 158.24 3.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 74.5 110.276 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -123.72 -78.86 0.41 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 43.11 110.981 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 170.34 58.67 0.04 OUTLIER Glycine 0 CA--C 1.529 0.967 0 N-CA-C 110.992 -0.843 . . . . 52.24 110.992 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.98 -173.72 37.61 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.97 -0.852 . . . . 72.15 110.97 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.458 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 21.8 m -121.39 158.79 27.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 74.4 110.393 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -102.47 86.3 2.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.15 . . . . 60.3 109.327 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 96.1 t -81.65 105.7 11.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 41.52 109.322 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.415 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 25.3 t -114.71 140.9 48.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.112 . . . . 74.55 108.194 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.576 ' CB ' HD13 ' A' ' 11' ' ' LEU . 66.1 m 61.85 21.94 12.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 72.22 108.347 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.01 26.91 67.64 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.448 1.092 . . . . 62.53 111.053 -179.939 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -142.02 133.44 26.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 0.77 . . . . 75.4 110.37 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -63.35 115.45 4.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 62.44 109.303 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.5 ttm -49.02 148.96 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 61.03 111.052 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.78 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -94.7 157.39 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 70.35 109.303 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.514 ' HD2' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -89.67 150.84 22.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 73.21 109.248 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.449 ' CG ' HG12 ' A' ' 6' ' ' VAL . 25.2 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 54.1 110.291 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.656 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.321 -0.622 . . . . 40.24 109.321 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 2' ' ' ASN . . . . . 0.543 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.8 p-10 44.09 101.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.22 109.244 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.478 ' C ' ' O ' ' B' ' 2' ' ' ASN . 52.6 mt-10 -33.03 149.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 54.23 110.25 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.81 33.81 23.41 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.138 . . . . 42.25 110.987 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 5' ' ' ASP . . . . . 0.417 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -123.46 169.09 11.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 0.725 . . . . 64.34 109.283 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.6 t -134.95 137.0 51.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 52.32 109.261 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.584 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 12.4 m-85 -121.35 121.78 38.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 72.12 110.97 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.63 ' HD3' HG22 ' B' ' 15' ' ' VAL . 1.9 tptt -114.01 138.39 50.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 70.04 109.345 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 51.3 t -81.85 153.74 26.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 73.21 108.29 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -108.33 33.24 4.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 72.24 110.295 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.403 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -139.86 -69.78 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.16 . . . . 60.34 109.288 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.4 p -80.48 -49.57 11.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 54.12 108.353 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.07 29.64 3.44 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.534 1.146 . . . . 52.4 111.014 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.4 tt0 -80.01 129.18 34.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.449 0.735 . . . . 62.31 110.377 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.719 HG12 HD21 ' A' ' 19' ' ' LEU . 16.2 t -117.98 128.28 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 74.14 109.284 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.638 HG12 HG22 ' A' ' 18' ' ' VAL . 2.8 m -132.42 135.49 57.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 71.12 109.34 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.73 117.74 30.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 73.34 109.329 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 18' ' ' VAL . . . . . 0.656 HG11 ' HB1' ' B' ' 1' ' ' ALA . 73.1 t -68.88 119.36 14.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 73.12 109.258 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.992 HD21 HG12 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -99.04 -35.75 9.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 72.34 109.18 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -133.0 99.27 4.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.574 1.171 . . . . 74.31 110.299 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.437 ' HB2' ' HB3' ' B' ' 1' ' ' ALA . 1.2 pt-20 -64.46 162.32 15.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 74.22 110.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.98 -110.63 0.77 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.448 1.093 . . . . 50.34 111.0 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.57 55.06 0.29 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.954 -0.858 . . . . 54.45 110.954 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 24' ' ' GLY . . . . . 0.415 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -160.41 -175.53 31.51 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.996 -0.842 . . . . 63.03 110.996 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.431 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -119.73 172.27 7.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 53.15 110.409 179.957 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.431 HD12 ' CG ' ' B' ' 7' ' ' TYR . 6.4 mt -113.66 83.55 1.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.403 1.065 . . . . 72.13 109.263 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 27' ' ' VAL . . . . . 0.431 HG23 ' CG2' ' B' ' 25' ' ' THR . 49.0 t -72.69 106.91 3.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 75.42 109.266 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.4 t -122.43 135.37 54.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 74.04 108.321 179.907 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.403 ' HB3' HD22 ' B' ' 11' ' ' LEU . 63.3 m 61.28 26.5 16.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.11 108.311 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 25.82 74.83 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.498 1.124 . . . . 73.04 111.078 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -144.01 126.01 15.4 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 72.54 110.31 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.3 117.53 4.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 74.02 109.319 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 8.1 ttm -50.97 149.11 3.73 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.58 1.175 . . . . 71.14 111.036 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.424 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.3 m -99.58 160.72 3.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.42 1.075 . . . . 71.24 109.301 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 35' ' ' LYS . . . . . 0.584 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -92.26 153.09 19.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 74.14 109.279 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 61.53 110.288 179.964 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.495 ' CB ' ' OE1' ' B' ' 14' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.333 -0.617 . . . . 52.11 109.333 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.7 m120 62.45 138.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 64.15 109.264 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 80.5 mt-10 -63.13 157.88 21.22 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.438 1.086 . . . . 71.11 110.312 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.24 40.01 94.64 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.503 1.127 . . . . 51.22 110.946 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.414 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.3 OUTLIER -123.7 165.36 17.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 73.1 109.322 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.5 HG12 ' CG ' ' A' ' 36' ' ' GLN . 9.9 t -130.87 138.69 52.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 51.14 109.341 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.523 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 7.0 m-85 -128.67 119.9 25.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 75.55 111.061 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.03 134.88 54.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 75.25 109.306 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.2 t -78.84 143.0 36.39 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 51.25 108.303 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.695 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.7 mm-40 -99.74 27.52 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 63.04 110.353 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.547 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -128.8 -66.82 0.81 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.104 . . . . 75.23 109.296 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 21.3 p -87.32 -49.08 7.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 72.03 108.35 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.97 32.02 2.14 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.522 1.139 . . . . 72.42 111.007 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.0 tt0 -78.04 121.8 24.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 75.21 110.298 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.401 ' HB ' ' CB ' ' B' ' 20' ' ' GLU . 64.7 t -109.16 127.46 65.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 70.53 109.334 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' B' ' 16' ' ' VAL . 1.0 OUTLIER -138.2 137.17 44.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 62.34 109.39 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.464 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 0.1 OUTLIER -100.8 116.14 31.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 75.3 109.312 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 93.1 t -68.67 126.2 28.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.365 1.041 . . . . 62.33 109.307 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 pp -109.27 -32.27 7.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 72.32 109.343 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -129.23 95.01 3.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 73.23 110.315 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.8 pt-20 -58.29 159.6 5.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 73.11 110.335 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.52 -105.93 0.66 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 75.41 111.026 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -173.02 45.93 0.16 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.034 -0.827 . . . . 65.15 111.034 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . 0.404 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.41 -176.63 26.08 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 111.021 -0.832 . . . . 42.41 111.021 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.555 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.7 OUTLIER -116.61 169.56 9.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 0.734 . . . . 70.32 110.404 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.405 HD12 ' CG ' ' A' ' 7' ' ' TYR . 7.8 mt -111.18 75.14 0.9 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 73.22 109.324 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.555 HG23 ' CG2' ' A' ' 25' ' ' THR . 46.8 t -68.26 105.94 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 64.33 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.1 t -120.44 134.91 55.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 70.32 108.333 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.547 ' HB3' HD22 ' A' ' 11' ' ' LEU . 59.8 m 64.69 23.1 12.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 60.12 108.254 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.34 21.34 79.03 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 54.42 111.017 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.56 127.07 25.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 71.52 110.312 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.36 110.86 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 74.13 109.344 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 8.8 ttm -42.19 153.68 0.06 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.449 1.093 . . . . 74.25 111.058 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.695 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -102.34 158.64 4.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.579 1.174 . . . . 61.01 109.271 -179.906 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.523 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -88.95 153.73 20.79 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 74.24 109.248 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.5 ' CG ' HG12 ' A' ' 6' ' ' VAL . 21.4 mm-40 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 73.41 110.271 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 1' ' ' ALA . . . . . 0.643 ' HB3' ' HE2' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.261 -0.644 . . . . 73.22 109.261 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 56.51 101.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 71.11 109.34 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 10.2 mt-10 -42.36 155.07 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 73.33 110.255 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.92 36.51 61.08 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.523 1.14 . . . . 71.33 111.058 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -116.97 171.38 7.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.3 109.313 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 6' ' ' VAL . . . . . 0.546 HG12 ' HG3' ' B' ' 36' ' ' GLN . 21.5 t -135.48 140.97 43.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 53.31 109.374 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 7' ' ' TYR . . . . . 0.643 ' HE2' ' HB3' ' B' ' 1' ' ' ALA . 8.1 m-85 -128.38 121.82 30.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 72.1 111.015 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 8' ' ' LYS . . . . . 0.469 ' O ' HG22 ' B' ' 34' ' ' VAL . 1.5 tttt -115.62 132.45 56.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 74.13 109.379 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 50.6 t -75.48 148.81 38.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.479 1.112 . . . . 64.1 108.331 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 10' ' ' GLU . . . . . 0.616 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.6 mm-40 -103.61 33.27 3.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 73.54 110.326 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.452 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -138.07 -64.35 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.085 . . . . 64.04 109.349 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -89.45 -46.09 8.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.123 . . . . 62.32 108.292 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.06 27.5 4.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.123 . . . . 73.52 111.008 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 14' ' ' GLN . . . . . 0.495 ' OE1' ' CB ' ' A' ' 1' ' ' ALA . 4.8 tt0 -71.35 120.12 16.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 0.728 . . . . 74.21 110.286 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 15' ' ' VAL . . . . . 0.446 HG22 ' HB2' ' B' ' 8' ' ' LYS . 39.4 t -110.36 121.09 62.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 42.42 109.361 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' A' ' 16' ' ' VAL . 1.6 m -125.88 149.57 30.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.512 1.133 . . . . 75.54 109.285 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.77 120.11 40.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 64.35 109.367 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 58.5 t -68.84 122.26 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 73.4 109.314 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 19' ' ' LEU . . . . . 0.464 ' CD1' ' HB2' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -103.88 -50.3 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 72.25 109.293 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 20' ' ' GLU . . . . . 0.401 ' CB ' ' HB ' ' A' ' 15' ' ' VAL . 3.0 tt0 -115.61 99.91 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 61.01 110.321 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 62.1 tt0 -46.24 153.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.4 1.063 . . . . 73.1 110.217 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -162.35 139.92 6.24 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.557 1.16 . . . . 40.55 111.01 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -70.54 61.82 0.87 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.992 -0.843 . . . . 43.52 110.992 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -154.19 176.6 31.99 Favored Glycine 0 CA--C 1.53 0.997 0 N-CA-C 111.005 -0.838 . . . . 63.53 111.005 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 25' ' ' THR . . . . . 0.423 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 8.7 m -125.45 160.77 28.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 62.24 110.376 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -108.06 80.18 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 63.11 109.303 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.3 t -73.11 106.75 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 75.43 109.317 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 28' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.6 t -117.22 136.16 53.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 70.13 108.344 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 29' ' ' CYS . . . . . 0.452 ' HB3' HD22 ' B' ' 11' ' ' LEU . 67.2 m 61.39 29.13 18.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.433 1.083 . . . . 74.13 108.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.71 26.08 73.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.498 1.123 . . . . 61.35 111.023 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -140.57 125.44 18.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 62.43 110.265 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 32' ' ' ASP . . . . . 0.406 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.0 OUTLIER -59.07 112.06 1.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 75.34 109.247 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 33' ' ' MET . . . . . 0.408 ' CE ' ' HB2' ' B' ' 28' ' ' CYS . 7.0 ttm -45.49 145.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 70.21 110.941 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.616 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -93.79 160.66 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 74.22 109.319 179.905 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.71 152.77 20.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 75.42 109.334 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 36' ' ' GLN . . . . . 0.546 ' HG3' HG12 ' B' ' 6' ' ' VAL . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 65.25 110.282 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 57.8 mt-10 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.56 44.07 93.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.446 1.091 . . . . 0.0 110.977 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.3 168.14 19.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 0.774 . . . . 0.0 109.268 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.408 HG12 ' HB2' ' A' ' 36' ' ' GLN . 2.3 t -134.0 146.04 32.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.61 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 14.2 m-85 -129.76 120.55 25.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.19 133.31 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.32 138.96 36.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 108.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -94.67 29.59 2.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.749 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.92 -65.59 0.74 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.539 1.149 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.7 p -88.68 -43.89 10.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 108.308 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.25 29.74 4.71 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.535 1.147 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -78.12 124.77 28.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 11.7 t -110.4 127.05 67.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.712 ' CG1' HG22 ' B' ' 18' ' ' VAL . 1.7 m -133.74 135.46 55.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.5 tmtt? -96.28 115.15 26.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 65.4 t -61.78 123.82 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.06 HD21 HG12 ' B' ' 15' ' ' VAL . 1.1 pp -100.22 -33.6 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 -138.23 93.96 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -43.31 163.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -164.48 162.3 35.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.02 60.63 4.83 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.96 178.25 35.21 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 3.7 m -126.47 160.37 30.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 0.722 . . . . 0.0 110.396 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mt -104.99 80.6 1.64 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 87.4 t -74.57 106.5 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' B' ' 25' ' ' THR . 20.3 t -120.19 136.22 54.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 108.35 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.749 ' HB3' HD13 ' A' ' 11' ' ' LEU . 65.7 m 61.54 29.93 18.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 108.304 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.05 25.76 72.2 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -141.76 124.15 15.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -59.78 111.9 1.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.264 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.21 147.62 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.466 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.7 m -97.7 161.52 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.61 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -89.78 148.89 22.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.408 ' HB2' HG12 ' A' ' 6' ' ' VAL . 15.1 mm-40 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 m-20 -174.06 112.9 0.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 78.8 mt-10 -42.09 151.64 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.345 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.61 32.92 75.31 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.991 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -114.35 167.42 10.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 0.759 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 t -135.95 133.61 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.506 ' CG ' HD12 ' B' ' 26' ' ' LEU . 8.5 m-85 -122.66 122.72 39.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.47 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.0 OUTLIER -115.82 135.72 53.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.1 t -80.75 141.62 34.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 108.27 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.418 ' HG3' HG11 ' B' ' 34' ' ' VAL . 5.7 mm-40 -98.47 28.96 3.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.481 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.2 OUTLIER -130.59 -65.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.329 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.6 p -88.66 -47.63 8.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 108.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 112.6 29.09 3.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.471 1.107 . . . . 0.0 111.027 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 8.3 tt0 -77.89 122.2 25.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 0.743 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 1.06 HG12 HD21 ' A' ' 19' ' ' LEU . 3.1 t -113.3 127.78 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.4 m -133.54 136.04 55.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.62 112.63 24.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.712 HG22 ' CG1' ' A' ' 16' ' ' VAL . 92.6 t -68.8 125.94 27.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.732 ' H ' HD13 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -113.19 -9.25 13.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.719 ' N ' HD22 ' B' ' 19' ' ' LEU . 3.0 tt0 -149.07 101.51 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 25.1 pt-20 -62.77 156.61 23.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.52 -103.71 0.79 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -177.37 45.95 0.1 OUTLIER Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.82 -167.39 17.21 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.439 HG22 ' N ' ' B' ' 26' ' ' LEU . 4.5 m -125.81 167.13 15.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.506 HD12 ' CG ' ' B' ' 7' ' ' TYR . 2.0 mt -108.86 78.73 1.16 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 85.7 t -72.56 106.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -118.97 136.47 54.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 108.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.481 ' HB3' HD22 ' B' ' 11' ' ' LEU . 67.7 m 60.38 33.25 20.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 108.354 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.38 22.5 65.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 111.035 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -137.96 125.53 22.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 0.733 . . . . 0.0 110.293 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -58.27 116.88 3.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -50.29 148.53 3.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.47 HG22 ' O ' ' B' ' 8' ' ' LYS . 1.5 m -95.28 161.64 2.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.47 149.86 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.972 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.8 mt-10 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.355 -0.239 . . . . 74.33 110.355 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.55 39.38 95.52 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.48 1.113 . . . . 73.25 111.006 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -120.24 168.91 10.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 0.761 . . . . 74.22 109.336 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.407 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.7 t -130.65 145.44 35.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 71.41 109.314 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.48 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 10.7 m-85 -131.65 122.86 26.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 111.022 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.714 ' HB2' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.1 133.03 56.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 70.13 109.302 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.418 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 44.0 t -78.16 139.36 38.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 44.04 108.348 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.64 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.2 mm-40 -96.01 30.21 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 63.25 110.294 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.606 HD13 ' CB ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.93 -66.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 75.32 109.282 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.4 p -88.12 -49.99 6.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 50.1 108.313 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.69 32.91 1.81 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.501 1.126 . . . . 55.42 111.011 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.403 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 9.7 tt0 -79.77 120.4 23.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 74.03 110.366 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.765 HG12 HD12 ' B' ' 19' ' ' LEU . 54.3 t -109.48 124.04 65.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 73.32 109.26 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.6 m -135.73 140.12 44.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 74.35 109.287 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.548 ' HB3' HD21 ' B' ' 19' ' ' LEU . 0.5 OUTLIER -100.0 120.58 40.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 73.53 109.315 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.428 HG22 HG12 ' B' ' 16' ' ' VAL . 72.1 t -67.82 123.42 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 72.3 109.304 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.996 HD21 HG12 ' B' ' 15' ' ' VAL . 0.7 OUTLIER -93.47 -39.32 10.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 64.23 109.261 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.522 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 7.1 pt-20 -142.82 108.91 5.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 63.41 110.294 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.527 ' CG ' ' N ' ' A' ' 22' ' ' GLY . 21.8 tt0 -57.2 160.83 3.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 74.03 110.335 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.527 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -136.49 -114.3 1.33 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.54 1.15 . . . . 42.23 110.958 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -160.74 49.69 0.37 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.017 -0.833 . . . . 51.41 111.017 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -161.31 -173.71 30.28 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.995 -0.842 . . . . 72.14 110.995 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.458 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 6.0 m -125.15 155.08 40.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.768 . . . . 63.45 110.43 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.2 mt -95.76 77.46 3.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.573 1.171 . . . . 74.04 109.363 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.6 t -73.55 105.77 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 74.13 109.335 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.1 t -117.46 138.11 52.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 74.14 108.312 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.606 ' CB ' HD13 ' A' ' 11' ' ' LEU . 69.1 m 61.08 27.89 17.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 63.25 108.302 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 68.23 28.36 73.35 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.511 1.132 . . . . 72.02 110.929 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 12.7 tt0 -143.44 126.11 16.0 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.501 0.766 . . . . 62.13 110.319 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.31 110.37 1.23 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 65.31 109.322 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.418 ' SD ' ' HB2' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -43.92 146.43 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 75.42 110.939 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.64 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -93.35 160.25 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.33 109.294 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.479 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -93.49 155.24 17.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 74.42 109.278 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.449 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 23.2 mm-40 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 72.5 110.264 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.479 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.28 -0.637 . . . . 75.53 109.28 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -108.21 142.87 37.81 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 70.42 109.387 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 91.3 mt-10 -47.55 157.5 0.23 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 71.4 110.365 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.18 37.31 92.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.559 1.162 . . . . 51.13 110.967 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -118.39 166.96 12.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 0.778 . . . . 61.42 109.376 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 8.3 t -135.08 140.89 44.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 71.25 109.31 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.479 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 10.3 m-85 -126.98 123.29 36.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.604 1.19 . . . . 74.5 110.987 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.522 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.5 OUTLIER -117.57 133.88 55.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 74.52 109.343 179.936 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 45.4 t -77.46 151.07 34.85 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.45 1.094 . . . . 60.03 108.283 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.544 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.2 mm-40 -105.86 29.26 6.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 53.14 110.333 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.454 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -133.82 -69.81 0.53 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 74.32 109.29 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -81.01 -51.53 8.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 61.53 108.296 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.56 27.0 3.46 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.498 1.124 . . . . 11.24 111.011 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tt0 -77.56 129.74 36.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 70.42 110.33 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.996 HG12 HD21 ' A' ' 19' ' ' LEU . 8.1 t -119.05 131.94 70.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 75.13 109.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.539 ' HA ' HD23 ' A' ' 19' ' ' LEU . 2.9 m -134.72 143.83 36.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 62.11 109.309 -179.924 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.24 121.31 38.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 75.11 109.353 179.909 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 97.5 t -67.45 117.25 8.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.15 . . . . 75.12 109.358 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.765 HD12 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -86.86 -63.79 1.25 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 34.13 109.315 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -127.51 121.87 31.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 70.15 110.305 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -56.57 163.82 1.66 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 73.23 110.34 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.75 -62.78 0.03 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 31.25 110.949 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 134.79 55.5 0.07 OUTLIER Glycine 0 CA--C 1.529 0.937 0 N-CA-C 111.033 -0.827 . . . . 72.35 111.033 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . 0.406 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.87 -168.35 23.65 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 110.955 -0.858 . . . . 74.44 110.955 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.617 HG21 ' OD2' ' B' ' 32' ' ' ASP . 15.6 m -126.93 158.02 37.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 65.32 110.372 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 mt -102.71 76.36 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.097 . . . . 72.2 109.28 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 95.6 t -69.0 105.61 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.133 . . . . 73.32 109.305 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.7 t -120.25 133.75 55.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 62.01 108.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.454 ' HB3' HD22 ' B' ' 11' ' ' LEU . 63.9 m 63.39 30.94 15.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 65.25 108.295 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.61 22.8 70.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.549 1.156 . . . . 74.41 111.043 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -139.62 123.48 17.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 74.31 110.355 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.617 ' OD2' HG21 ' B' ' 25' ' ' THR . 3.4 m-20 -56.95 114.93 2.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 71.14 109.296 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.422 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -47.92 150.6 1.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.174 . . . . 65.11 111.042 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.544 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.5 m -97.7 161.51 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 72.25 109.351 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HZ2' ' C ' ' B' ' 36' ' ' GLN . 0.5 OUTLIER -97.76 147.73 24.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 74.13 109.28 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.556 ' C ' ' HZ2' ' B' ' 35' ' ' LYS . 24.4 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 74.43 110.241 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.306 -0.257 . . . . 64.23 110.306 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.95 25.79 51.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.446 1.091 . . . . 74.11 110.966 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -112.88 131.32 55.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 0.805 . . . . 61.13 109.293 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.472 HG23 ' HE2' ' A' ' 17' ' ' LYS . 2.6 t -89.92 154.49 3.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 71.35 109.317 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.559 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 16.4 m-85 -142.2 127.85 19.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 53.31 110.979 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.678 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -122.54 133.83 54.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 62.33 109.254 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.8 t -76.41 137.16 39.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.44 108.287 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.773 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.6 mm-40 -94.2 26.89 3.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 75.3 110.298 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.722 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -126.96 -65.19 0.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 74.11 109.263 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 p -90.2 -47.18 7.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.415 1.072 . . . . 71.43 108.283 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.36 24.72 4.02 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 74.22 111.022 -179.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.917 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.9 tt0 -69.06 112.48 5.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.454 0.738 . . . . 72.21 110.284 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.98 HG12 HD21 ' B' ' 19' ' ' LEU . 3.5 t -102.97 125.73 57.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.483 1.115 . . . . 64.02 109.329 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.474 HG12 HG22 ' B' ' 18' ' ' VAL . 1.4 m -135.41 167.9 24.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 63.14 109.312 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.472 ' HE2' HG23 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -129.82 118.51 21.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 75.33 109.304 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 18.5 t -68.08 124.06 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.161 . . . . 71.34 109.26 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.907 HD12 ' HG3' ' A' ' 20' ' ' GLU . 1.0 OUTLIER -107.41 -37.44 6.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 73.51 109.273 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.907 ' HG3' HD12 ' A' ' 19' ' ' LEU . 23.3 mt-10 -134.03 91.35 2.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 74.0 110.333 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -48.32 163.15 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 74.3 110.218 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.44 -104.68 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.542 1.151 . . . . 60.22 110.994 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -171.56 48.36 0.18 Allowed Glycine 0 CA--C 1.53 1.029 0 N-CA-C 111.044 -0.822 . . . . 64.2 111.044 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -170.89 30.17 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.97 -0.852 . . . . 31.22 110.97 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.497 HG21 ' HB2' ' A' ' 32' ' ' ASP . 22.1 m -123.99 144.4 49.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 0.795 . . . . 74.34 110.47 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.417 ' CD2' ' HE1' ' B' ' 33' ' ' MET . 4.1 mt -81.74 79.28 8.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 63.4 109.315 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 52.8 t -72.96 105.99 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 74.33 109.245 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' O ' ' B' ' 25' ' ' THR . 8.8 t -117.07 132.66 56.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 51.23 108.278 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.722 ' HB3' HD22 ' A' ' 11' ' ' LEU . 68.9 m 64.26 30.31 13.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 1.094 . . . . 62.54 108.271 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.81 19.03 71.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.521 1.138 . . . . 70.54 111.037 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -133.3 126.92 32.5 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 0.752 . . . . 71.41 110.319 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.497 ' HB2' HG21 ' A' ' 25' ' ' THR . 5.6 p-10 -61.46 107.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.417 1.073 . . . . 72.53 109.302 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 144.99 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 71.53 111.067 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.773 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.8 m -88.07 161.08 2.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 72.11 109.306 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.559 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.52 148.65 22.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 64.21 109.31 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.469 ' CG ' HG12 ' A' ' 6' ' ' VAL . 15.2 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.13 110.291 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.996 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.24 -0.652 . . . . 74.53 109.24 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . 0.432 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.8 p-10 -126.77 147.0 50.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 72.03 109.332 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -48.92 137.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 73.55 110.35 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.73 22.03 41.09 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.457 1.098 . . . . 60.42 111.018 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.432 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 1.4 m-20 -100.29 166.41 10.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.644 0.849 . . . . 73.32 109.271 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.3 t -130.5 126.72 61.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.35 109.285 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.996 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 14.6 m-85 -115.31 118.37 33.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 74.43 111.043 179.918 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.618 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.57 137.7 51.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 74.22 109.284 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 31.1 t -81.87 139.92 34.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.577 1.173 . . . . 74.24 108.331 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.97 11.84 32.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 74.34 110.283 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.926 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.9 tp -108.4 -70.64 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 70.25 109.236 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.0 p -87.84 -42.75 12.33 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.573 1.17 . . . . 71.25 108.298 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . 0.422 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 113.07 19.91 6.58 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.489 1.118 . . . . 63.05 111.029 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -65.85 113.95 4.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 0.753 . . . . 70.34 110.23 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.804 HG12 HD21 ' A' ' 19' ' ' LEU . 5.4 t -105.11 133.58 48.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 62.14 109.305 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -140.78 142.21 30.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 65.12 109.321 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.77 119.51 36.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 72.32 109.229 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.474 HG22 HG12 ' A' ' 16' ' ' VAL . 5.6 t -78.58 120.8 30.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 64.5 109.301 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.98 HD21 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -100.09 -38.5 8.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 73.44 109.276 -179.919 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -127.46 101.36 6.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 64.42 110.266 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 21.9 pt-20 -49.72 165.85 0.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 71.51 110.29 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -163.09 153.65 24.27 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.419 1.074 . . . . 54.13 110.986 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -79.11 60.02 4.25 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 111.034 -0.827 . . . . 55.41 111.034 179.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.5 179.8 34.84 Favored Glycine 0 CA--C 1.531 1.062 0 N-CA-C 111.01 -0.836 . . . . 52.4 111.01 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.43 HG23 ' OD1' ' B' ' 32' ' ' ASP . 3.3 m -121.56 165.12 16.16 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.551 0.795 . . . . 51.33 110.46 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.917 HD21 ' OE1' ' A' ' 14' ' ' GLN . 18.5 mt -107.37 76.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 33.33 109.286 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 69.5 t -71.51 105.47 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 73.23 109.287 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . . . . . . . . . 47.5 t -111.87 130.32 55.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 70.22 108.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.926 ' SG ' HD23 ' B' ' 11' ' ' LEU . 27.7 p 43.76 54.2 5.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 75.42 108.183 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.51 45.06 46.63 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.469 1.106 . . . . 62.23 110.985 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -156.72 111.26 2.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 73.32 110.292 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.43 ' OD1' HG23 ' B' ' 25' ' ' THR . 0.9 OUTLIER -63.61 123.44 18.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 70.32 109.281 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.417 ' HE1' ' CD2' ' A' ' 26' ' ' LEU . 6.2 ttm -58.89 150.2 24.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 62.23 110.956 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.2 m -104.32 162.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 75.43 109.297 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.59 147.57 23.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 75.11 109.359 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 15.3 mm-40 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 75.41 110.287 -179.97 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.0 mt-10 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.301 -0.259 . . . . 63.4 110.301 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 64.21 38.34 95.79 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.437 1.086 . . . . 35.42 110.992 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 1.0 OUTLIER -118.71 160.12 22.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 0.804 . . . . 72.33 109.253 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.463 HG12 ' HG3' ' A' ' 36' ' ' GLN . 15.6 t -129.46 134.92 62.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 71.33 109.286 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.476 ' CE2' ' NZ ' ' A' ' 35' ' ' LYS . 15.0 m-85 -123.31 122.77 39.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 71.21 110.998 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.576 ' HD3' HG22 ' A' ' 15' ' ' VAL . 7.3 tptp -114.04 134.04 55.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.413 1.071 . . . . 72.24 109.286 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.3 t -76.67 148.17 37.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.565 1.165 . . . . 73.31 108.276 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.595 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.2 mm-40 -103.36 29.41 5.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.438 1.087 . . . . 42.11 110.352 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.675 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -133.1 -68.12 0.6 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 64.12 109.242 -179.893 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.9 p -84.5 -50.0 8.12 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 71.01 108.296 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.465 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 113.18 33.24 2.01 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 65.21 110.951 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.568 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.6 tt0 -78.82 122.36 25.97 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 0.75 . . . . 72.14 110.206 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.79 HG12 HD21 ' B' ' 19' ' ' LEU . 20.5 t -107.93 114.89 47.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 73.34 109.331 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.407 HG12 HG22 ' B' ' 18' ' ' VAL . 1.1 m -119.51 150.07 22.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 75.52 109.331 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.436 ' O ' ' HG3' ' A' ' 17' ' ' LYS . 0.0 OUTLIER -114.71 114.46 25.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 63.41 109.283 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.561 HG22 ' CG1' ' B' ' 16' ' ' VAL . 62.4 t -65.71 120.46 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 74.42 109.325 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.709 HD21 HG12 ' B' ' 15' ' ' VAL . 0.8 OUTLIER -92.93 -38.53 11.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.558 1.161 . . . . 74.53 109.328 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.452 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 11.0 pt-20 -146.86 116.3 7.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.503 1.127 . . . . 75.24 110.325 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.445 ' CG ' ' N ' ' A' ' 22' ' ' GLY . 17.4 tt0 -58.05 156.06 10.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 55.24 110.342 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.445 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -128.37 -72.53 0.16 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.505 1.128 . . . . 72.52 110.894 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 150.89 52.98 0.01 OUTLIER Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.068 -0.813 . . . . 54.22 111.068 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.63 -168.77 27.26 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.989 -0.844 . . . . 65.44 110.989 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.404 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.2 m -123.56 164.21 19.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 65.01 110.378 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.8 mt -109.92 77.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 74.13 109.305 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.3 t -73.09 106.05 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 71.35 109.259 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.412 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.9 t -119.54 135.44 54.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 63.42 108.325 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.675 ' HB3' HD22 ' A' ' 11' ' ' LEU . 95.0 m 60.04 32.06 20.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 71.25 108.329 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.32 23.78 70.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.561 1.163 . . . . 51.14 110.968 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -139.49 124.67 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 73.41 110.241 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -61.76 114.69 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 52.41 109.31 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.512 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 7.9 ttm -45.5 141.86 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 54.44 110.984 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.595 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.1 m -92.57 160.18 2.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 75.01 109.251 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.476 ' NZ ' ' CE2' ' A' ' 7' ' ' TYR . 2.2 mttm -88.14 156.99 18.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 64.22 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.463 ' HG3' HG12 ' A' ' 6' ' ' VAL . 34.7 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 64.11 110.301 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.68 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.34 -0.615 . . . . 64.11 109.34 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 p30 -128.13 152.81 47.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 72.41 109.264 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 75.3 mt-10 -46.84 157.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.33 110.292 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.35 35.73 76.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.534 1.146 . . . . 71.13 111.03 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.76 165.55 12.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.538 0.787 . . . . 73.42 109.3 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 4.4 t -131.64 132.67 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 50.55 109.3 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.68 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 11.4 m-85 -123.83 118.1 26.37 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.541 1.151 . . . . 71.34 111.039 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.832 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.89 135.01 54.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 72.04 109.28 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.451 ' O ' ' CD ' ' B' ' 8' ' ' LYS . 52.4 t -75.84 145.51 40.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 74.14 108.383 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.749 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.5 mm-40 -97.24 32.7 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 74.05 110.285 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.888 HD23 ' HB3' ' B' ' 29' ' ' CYS . 10.2 tp -141.79 -80.73 0.23 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 44.34 109.281 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.0 p -66.93 -44.44 80.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 70.44 108.291 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 104.66 29.48 5.29 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 54.14 110.999 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.2 tt0 -79.6 115.1 19.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.417 0.716 . . . . 73.33 110.309 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.832 HG22 ' HB2' ' B' ' 8' ' ' LYS . 2.5 t -109.53 126.78 66.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 75.32 109.35 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.561 ' CG1' HG22 ' A' ' 18' ' ' VAL . 2.9 m -132.33 136.08 56.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 61.24 109.26 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 9.2 tmtt? -95.44 113.36 25.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.34 109.318 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.407 HG22 HG12 ' A' ' 16' ' ' VAL . 73.3 t -67.82 122.95 20.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.089 . . . . 70.34 109.291 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.79 HD21 HG12 ' A' ' 15' ' ' VAL . 0.6 OUTLIER -99.87 -39.64 8.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 50.51 109.329 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -124.09 123.44 40.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 1.089 . . . . 63.1 110.238 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 53.1 tt0 -77.03 147.95 36.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 63.21 110.276 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -125.14 -83.76 0.55 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.495 1.122 . . . . 73.44 111.027 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.97 45.86 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.05 -0.82 . . . . 53.33 111.05 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.91 -167.09 14.29 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.054 -0.818 . . . . 51.13 111.054 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.559 HG22 HG23 ' B' ' 27' ' ' VAL . 0.8 OUTLIER -124.2 162.7 23.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 0.771 . . . . 70.24 110.385 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.568 HD21 ' OE1' ' A' ' 14' ' ' GLN . 9.8 mt -106.4 73.12 0.95 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 71.41 109.29 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.559 HG23 HG22 ' B' ' 25' ' ' THR . 62.3 t -66.12 105.03 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 72.23 109.306 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 25' ' ' THR . 25.3 t -119.96 133.25 55.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 74.3 108.363 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.888 ' HB3' HD23 ' B' ' 11' ' ' LEU . 84.8 m 61.73 30.84 18.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 1.113 . . . . 32.32 108.359 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.59 23.57 73.79 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.558 1.161 . . . . 62.43 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -141.19 127.44 19.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 0.806 . . . . 64.23 110.319 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.454 ' OD1' ' C ' ' B' ' 32' ' ' ASP . 19.8 t0 -61.11 111.26 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 75.33 109.301 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.629 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.1 OUTLIER -41.84 153.3 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.605 1.191 . . . . 73.42 111.014 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.749 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -99.0 157.97 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 71.54 109.331 179.925 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.53 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -91.85 154.62 18.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 73.22 109.362 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.432 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 19.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 75.42 110.287 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.9 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.335 -0.246 . . . . 74.3 110.335 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.55 38.81 93.66 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.492 1.12 . . . . 52.4 111.017 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.83 161.1 30.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 0.803 . . . . 63.41 109.338 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.46 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.2 t -131.9 146.64 33.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 74.21 109.346 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.491 ' CZ ' ' HE2' ' A' ' 35' ' ' LYS . 15.1 m-85 -130.78 123.29 28.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 74.14 110.999 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.449 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.04 130.39 56.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 74.4 109.293 -179.948 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.0 t -76.01 137.74 40.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 60.24 108.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.684 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.3 mm-40 -94.41 30.11 2.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.584 1.177 . . . . 70.12 110.289 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.723 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.82 -65.02 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 60.13 109.326 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.06 -47.18 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 71.53 108.258 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.05 30.71 3.09 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.477 1.111 . . . . 73.13 110.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.1 tt0 -78.47 120.86 23.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 0.818 . . . . 73.44 110.306 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.449 HG22 ' CG ' ' A' ' 8' ' ' LYS . 86.9 t -107.66 120.76 59.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 73.1 109.239 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.3 m -129.45 134.42 63.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 71.21 109.298 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.554 ' HB2' HD11 ' B' ' 19' ' ' LEU . 14.1 tmtt? -97.22 121.07 38.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.539 1.149 . . . . 60.34 109.348 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.77 123.82 16.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 65.24 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.5 tp -88.66 -51.41 5.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 74.25 109.347 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.507 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 5.3 pt-20 -142.89 115.2 8.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 74.34 110.241 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.0 tm-20 -53.07 147.58 9.34 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.432 1.083 . . . . 72.23 110.27 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.65 -60.52 0.16 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.491 1.119 . . . . 73.21 111.024 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 138.62 59.86 0.05 OUTLIER Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.934 -0.866 . . . . 54.44 110.934 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -167.2 -170.48 32.11 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.027 -0.829 . . . . 64.5 111.027 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.484 ' CG2' ' OD1' ' A' ' 32' ' ' ASP . 16.3 m -124.01 168.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 0.772 . . . . 63.12 110.429 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' HG22 ' A' ' 25' ' ' THR . 2.0 mt -116.54 77.32 1.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 72.14 109.271 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 57.5 t -76.23 106.42 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 71.42 109.274 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.451 ' HA ' ' O ' ' B' ' 25' ' ' THR . 29.4 t -119.29 137.78 53.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 73.11 108.285 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.723 ' HB3' HD22 ' A' ' 11' ' ' LEU . 64.6 m 64.3 24.32 13.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.133 . . . . 63.45 108.309 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.55 23.93 77.44 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.469 1.106 . . . . 75.01 110.998 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.78 128.4 23.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 0.734 . . . . 64.3 110.35 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.484 ' OD1' ' CG2' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.04 112.24 2.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 75.01 109.329 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.437 ' HE3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -45.01 145.36 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 65.12 110.954 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.684 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.1 m -93.06 159.2 2.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 74.25 109.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.491 ' HE2' ' CZ ' ' A' ' 7' ' ' TYR . 12.6 mttt -91.4 150.69 21.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 74.02 109.252 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.46 ' CG ' HG12 ' A' ' 6' ' ' VAL . 13.6 mm-40 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 64.54 110.29 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.863 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.271 -0.641 . . . . 52.44 109.271 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . 0.409 ' O ' ' O ' ' B' ' 3' ' ' GLU . 5.0 m120 44.15 34.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 73.35 109.276 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' B' ' 19' ' ' LEU . 29.1 tt0 59.6 149.61 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 63.11 110.363 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.26 -26.47 7.85 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.446 1.091 . . . . 55.13 111.026 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.414 ' CB ' ' HA ' ' B' ' 1' ' ' ALA . 1.5 m-20 -66.81 168.93 8.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 0.779 . . . . 74.21 109.335 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -137.94 143.29 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 74.41 109.314 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.521 ' CZ ' ' HD3' ' B' ' 35' ' ' LYS . 13.2 m-85 -124.62 130.22 52.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 70.44 111.042 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.741 ' HD3' HG22 ' B' ' 15' ' ' VAL . 10.2 tptp -123.19 133.05 54.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 73.15 109.247 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.421 ' N ' ' HD2' ' B' ' 8' ' ' LYS . 54.1 t -72.89 161.24 30.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 75.13 108.331 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.549 ' HG3' HG11 ' B' ' 34' ' ' VAL . 4.2 mm-40 -112.15 28.94 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.11 . . . . 70.43 110.376 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.792 HD23 ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -141.62 -78.51 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 53.01 109.286 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.8 p -67.86 -40.48 83.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 71.24 108.312 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . 0.417 ' HA2' ' CE ' ' B' ' 8' ' ' LYS . . . 95.99 33.14 6.45 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.456 1.098 . . . . 61.02 110.967 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 tt0 -81.49 124.95 29.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 72.12 110.292 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.741 HG22 ' HD3' ' B' ' 8' ' ' LYS . 6.9 t -111.51 128.19 68.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 74.12 109.295 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.72 137.24 54.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 53.23 109.262 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.51 ' NZ ' HD23 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -94.4 123.63 37.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 64.31 109.286 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.863 HG11 ' HB1' ' B' ' 1' ' ' ALA . 41.8 t -72.0 121.11 21.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 74.34 109.28 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.554 HD11 ' HB2' ' A' ' 17' ' ' LYS . 66.2 mt -92.62 -46.42 7.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 72.25 109.24 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -141.76 103.34 4.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.079 . . . . 73.23 110.371 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.511 ' HG3' ' HB3' ' B' ' 1' ' ' ALA . 53.8 tt0 -56.55 154.62 8.41 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.125 . . . . 71.15 110.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -122.6 -96.54 1.32 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.447 1.092 . . . . 61.43 111.038 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -175.78 52.86 0.12 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.051 -0.82 . . . . 52.31 111.051 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.99 -165.42 22.26 Favored Glycine 0 CA--C 1.529 0.958 0 N-CA-C 110.976 -0.85 . . . . 70.14 110.976 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.602 HG21 ' HB3' ' B' ' 32' ' ' ASP . 15.1 m -125.13 157.74 35.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 0.756 . . . . 74.11 110.426 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.4 mt -97.18 75.05 2.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 62.21 109.327 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 86.6 t -64.72 105.61 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 53.23 109.341 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 25' ' ' THR . 29.6 t -120.22 129.84 54.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 73.42 108.276 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.792 ' HB3' HD23 ' B' ' 11' ' ' LEU . 64.0 m 62.49 32.7 16.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 73.11 108.347 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.66 21.1 70.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.474 1.109 . . . . 73.31 111.003 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -139.5 122.95 17.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 75.01 110.341 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.602 ' HB3' HG21 ' B' ' 25' ' ' THR . 0.9 OUTLIER -58.24 112.71 1.64 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 73.53 109.403 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.409 ' HG2' ' N ' ' B' ' 8' ' ' LYS . 8.9 ttm -43.64 140.69 1.72 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 55.12 110.986 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.549 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -85.25 159.58 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 62.34 109.307 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.521 ' HD3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -95.35 149.18 21.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 74.4 109.3 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.442 ' NE2' HG23 ' B' ' 34' ' ' VAL . 24.5 mm-40 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.399 1.062 . . . . 61.41 110.251 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.9 mt-10 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.365 -0.235 . . . . 72.1 110.365 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.94 27.42 31.57 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.436 1.085 . . . . 70.43 111.061 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.21 177.64 4.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 73.11 109.249 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.7 t -138.64 146.44 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 52.11 109.273 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.659 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 12.7 m-85 -127.95 121.01 28.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 73.14 111.036 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.435 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.11 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 45.4 109.257 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.0 t -78.79 128.73 33.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 54.21 108.345 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.634 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.0 OUTLIER -88.84 38.92 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 73.15 110.294 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.821 HD13 ' HB3' ' A' ' 29' ' ' CYS . 5.2 mt -140.76 -62.22 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 73.45 109.338 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -92.2 -49.04 6.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.466 1.104 . . . . 62.33 108.264 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.31 31.72 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.433 1.083 . . . . 53.44 111.067 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -80.25 115.0 19.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 72.15 110.254 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.435 HG22 ' CG ' ' A' ' 8' ' ' LYS . 5.3 t -108.32 126.79 65.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 73.15 109.314 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.0 m -131.41 154.58 40.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.161 . . . . 75.01 109.255 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.49 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -107.92 122.93 47.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 72.34 109.356 179.917 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 84.1 t -72.54 118.75 18.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 64.32 109.325 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.49 HD12 ' O ' ' A' ' 17' ' ' LYS . 2.2 mp -98.16 -50.83 4.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 74.22 109.279 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.408 ' O ' ' HA ' ' B' ' 14' ' ' GLN . 14.2 tt0 -127.77 102.44 6.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 74.25 110.309 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -51.28 158.44 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 63.44 110.264 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.44 -63.21 0.09 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.574 1.171 . . . . 63.32 110.999 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 140.93 -11.91 2.86 Favored Glycine 0 CA--C 1.531 1.064 0 N-CA-C 110.999 -0.84 . . . . 72.24 110.999 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.53 -167.22 40.58 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.999 -0.84 . . . . 55.12 110.999 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.2 m -129.04 146.22 51.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 0.798 . . . . 74.32 110.427 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -87.51 93.09 9.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 72.01 109.261 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.422 ' HA ' ' O ' ' A' ' 31' ' ' GLU . 54.1 t -83.45 107.34 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 64.15 109.368 179.879 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 25' ' ' THR . 24.8 t -124.19 137.56 54.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 65.11 108.334 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.821 ' HB3' HD13 ' A' ' 11' ' ' LEU . 55.8 m 65.4 14.16 9.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 74.3 108.273 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 84.75 5.45 86.45 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.127 . . . . 51.34 111.055 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.422 ' O ' ' HA ' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -115.59 163.07 16.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 74.44 110.263 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.36 109.42 20.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.14 . . . . 63.45 109.313 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.4 ttm -44.43 149.58 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 54.41 111.028 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.634 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -102.54 158.52 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 42.45 109.291 -179.96 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.659 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.49 152.26 21.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.23 109.267 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 24.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 72.24 110.275 -179.946 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.291 -0.633 . . . . 61.33 109.291 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 37.9 m-20 69.41 129.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 74.31 109.298 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 mt-10 -57.84 156.45 8.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 74.4 110.294 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.73 40.01 65.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 71.53 111.004 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -124.95 166.27 16.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 0.778 . . . . 73.23 109.287 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.46 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 2.9 t -132.1 144.45 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.572 1.17 . . . . 63.12 109.326 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 11.4 m-85 -130.64 124.84 32.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 74.04 111.071 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.502 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -122.23 131.29 53.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.615 1.197 . . . . 71.32 109.299 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 41.8 t -72.55 138.19 46.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 44.41 108.299 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.772 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.2 mm-40 -89.86 35.82 0.85 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 72.02 110.286 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.881 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.8 tp -145.26 -78.73 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 70.13 109.254 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.1 p -71.3 -39.49 71.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 73.12 108.247 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.99 31.05 6.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.529 1.143 . . . . 73.25 110.998 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.421 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 7.9 tt0 -74.08 115.04 13.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 0.771 . . . . 71.21 110.351 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.502 HG22 ' HB2' ' B' ' 8' ' ' LYS . 79.7 t -102.31 131.54 50.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 61.43 109.271 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -145.73 136.01 18.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 73.13 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.407 ' HB3' HD11 ' A' ' 19' ' ' LEU . 4.4 tmtm? -95.64 121.42 37.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 62.32 109.315 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.45 HG23 ' HD2' ' B' ' 7' ' ' TYR . 40.6 t -65.84 119.99 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 63.21 109.271 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mt -85.98 -57.16 3.14 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 73.42 109.334 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.497 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -134.36 117.53 16.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 61.13 110.292 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -51.03 164.45 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 74.24 110.255 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.53 -87.83 0.25 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 55.14 110.991 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 168.27 47.74 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.013 -0.835 . . . . 54.1 111.013 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.02 -165.22 26.05 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.983 -0.847 . . . . 51.32 110.983 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 4.9 m -127.6 155.95 43.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 0.776 . . . . 75.01 110.401 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -96.24 80.88 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 62.41 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 94.1 t -74.95 105.75 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 73.12 109.351 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' A' ' 25' ' ' THR . 14.0 t -112.22 131.79 55.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 73.12 108.309 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.881 ' HB3' HD23 ' B' ' 11' ' ' LEU . 98.6 m 64.49 27.39 13.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 73.33 108.298 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 21.12 78.46 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.528 1.142 . . . . 71.44 111.02 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -134.28 124.62 26.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 0.782 . . . . 62.41 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.5 110.03 1.02 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 62.35 109.302 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -42.79 144.73 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 64.22 110.983 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.772 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.61 158.05 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 75.13 109.332 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.605 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -89.8 151.6 21.71 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 71.01 109.279 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.46 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 17.6 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 73.1 110.248 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.321 -0.251 . . . . 71.42 110.321 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.87 34.66 65.73 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.509 1.131 . . . . 74.25 111.065 -179.881 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.64 163.01 19.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 0.754 . . . . 73.34 109.27 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.498 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -129.85 138.53 53.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 74.11 109.347 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.501 ' CZ ' ' HD3' ' A' ' 35' ' ' LYS . 14.3 m-85 -127.0 123.2 36.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 74.32 110.939 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.523 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -118.65 135.48 54.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 62.42 109.394 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.22 142.33 34.75 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.465 1.103 . . . . 71.34 108.327 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.559 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.2 mm-40 -99.28 32.68 2.65 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 70.13 110.287 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.602 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.46 -67.05 0.55 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 62.23 109.302 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.8 p -86.01 -49.38 7.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 74.02 108.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.92 29.43 2.6 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.488 1.117 . . . . 63.24 111.05 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.887 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.6 tt0 -75.18 117.11 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 0.782 . . . . 71.11 110.281 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.523 HG22 ' CG ' ' A' ' 8' ' ' LYS . 77.5 t -108.33 110.71 33.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 62.34 109.263 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.54 HG11 ' OE1' ' A' ' 14' ' ' GLN . 1.5 m -121.94 135.51 61.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 54.55 109.281 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -98.85 120.98 40.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 72.5 109.367 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.402 HG23 ' HD2' ' A' ' 7' ' ' TYR . 78.5 t -70.62 124.34 26.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 73.52 109.338 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.404 ' CD2' ' HB2' ' B' ' 17' ' ' LYS . 1.0 OUTLIER -107.03 -36.77 6.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 70.32 109.256 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -126.62 92.01 3.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 64.13 110.342 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -54.63 156.74 3.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 64.11 110.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.93 -94.13 0.41 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.498 1.124 . . . . 73.14 111.033 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 173.14 48.28 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.024 -0.831 . . . . 53.31 111.024 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . 0.424 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.96 -179.19 29.13 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.035 -0.826 . . . . 44.32 111.035 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.799 HG23 HG23 ' A' ' 27' ' ' VAL . 4.1 t -112.5 166.17 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 0.789 . . . . 74.41 110.451 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.408 HD12 ' CG ' ' A' ' 7' ' ' TYR . 8.5 mt -111.41 73.03 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 64.12 109.29 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.799 HG23 HG23 ' A' ' 25' ' ' THR . 84.6 t -68.94 106.62 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 74.42 109.241 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.418 ' SG ' ' O ' ' B' ' 25' ' ' THR . 12.7 t -121.1 137.36 54.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 74.15 108.323 179.9 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.602 ' HB3' HD22 ' A' ' 11' ' ' LEU . 69.4 m 61.32 24.69 14.76 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.356 1.035 . . . . 64.13 108.266 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.77 25.59 73.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 75.34 110.999 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.28 127.67 19.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 61.42 110.29 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.407 ' OD1' ' OG1' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.09 113.94 3.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 73.25 109.296 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -47.21 141.99 4.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 72.12 111.009 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.559 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -90.98 157.61 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 71.32 109.316 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.501 ' HD3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.65 153.82 20.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 60.54 109.362 179.915 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.498 ' CG ' HG12 ' A' ' 6' ' ' VAL . 18.2 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 73.41 110.352 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.343 -0.614 . . . . 74.13 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 m120 69.24 129.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.412 1.07 . . . . 74.15 109.295 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -56.78 160.9 3.13 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 51.52 110.341 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.84 39.05 89.82 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.525 1.141 . . . . 51.32 111.002 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -124.73 170.11 11.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 75.2 109.322 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.7 t -135.08 145.89 31.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.163 . . . . 73.44 109.33 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.672 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 10.0 m-85 -129.57 123.44 31.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 72.13 111.044 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.463 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.5 OUTLIER -116.46 130.85 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 73.51 109.289 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 54.0 t -73.95 153.19 39.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 62.42 108.3 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.432 ' HG3' HG11 ' B' ' 34' ' ' VAL . 7.6 mm-40 -106.56 32.99 4.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 53.21 110.308 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.491 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -139.85 -70.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.466 1.104 . . . . 75.33 109.241 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.2 p -81.07 -46.56 14.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.148 . . . . 74.22 108.357 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.62 33.01 3.44 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.528 1.143 . . . . 54.51 111.013 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.9 tt0 -79.01 129.07 34.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 61.41 110.329 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.463 HG22 ' HB2' ' B' ' 8' ' ' LYS . 81.7 t -114.16 122.78 68.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 74.43 109.32 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.519 HG21 HG21 ' A' ' 16' ' ' VAL . 1.5 m -129.56 136.71 58.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 53.31 109.322 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CD ' HD22 ' B' ' 19' ' ' LEU . 2.5 tmtt? -93.9 121.49 35.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 73.43 109.291 -179.881 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.2 t -70.41 109.65 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 71.51 109.298 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.472 HD22 ' CD ' ' B' ' 17' ' ' LYS . 2.1 mm? -80.32 -55.58 4.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.429 1.081 . . . . 73.42 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -128.16 108.62 10.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 73.21 110.242 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -61.81 163.86 6.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 75.14 110.237 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.11 -82.6 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.514 1.134 . . . . 44.22 110.996 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 163.27 56.6 0.02 OUTLIER Glycine 0 CA--C 1.531 1.076 0 N-CA-C 110.986 -0.846 . . . . 72.43 110.986 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.55 -169.18 19.65 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.027 -0.829 . . . . 45.52 111.027 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.418 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 1.5 m -125.94 158.64 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 0.79 . . . . 73.4 110.436 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.887 HD21 ' OE1' ' A' ' 14' ' ' GLN . 10.3 mt -105.31 76.57 1.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 72.23 109.306 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 51.0 t -70.01 105.69 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 72.45 109.335 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.424 ' SG ' ' HA3' ' A' ' 24' ' ' GLY . 10.8 t -119.13 137.0 53.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 71.1 108.346 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.491 ' CB ' HD13 ' B' ' 11' ' ' LEU . 80.2 m 60.71 26.76 16.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 70.22 108.356 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.17 26.98 73.51 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.424 1.078 . . . . 33.4 111.018 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 32.6 tt0 -142.99 128.88 19.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 0.72 . . . . 75.12 110.337 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.46 117.22 5.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 52.3 109.318 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.418 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.06 149.97 6.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 75.24 110.99 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.432 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -98.75 160.88 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 72.14 109.318 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.672 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.2 OUTLIER -95.28 150.49 20.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 64.2 109.299 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.404 ' NE2' HG23 ' B' ' 34' ' ' VAL . 27.9 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 74.22 110.248 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.417 ' N ' ' OE1' ' A' ' 21' ' ' GLU . 60.5 mt-10 . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 110.301 -0.259 . . . . 64.32 110.301 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.415 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 68.55 37.27 85.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.512 1.132 . . . . 54.1 110.999 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -123.42 167.25 14.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 0.786 . . . . 73.1 109.29 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.44 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -131.81 148.66 32.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 65.42 109.265 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.446 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 7.0 m-85 -132.71 126.15 31.86 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 72.55 111.045 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.643 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -118.17 134.06 55.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 73.21 109.354 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.5 t -80.54 141.86 34.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 73.21 108.251 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -99.42 34.83 2.09 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.423 1.077 . . . . 71.42 110.328 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.572 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.52 -63.34 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 63.45 109.266 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.2 p -91.12 -48.39 6.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 74.4 108.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.11 27.8 3.31 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.128 . . . . 61.53 111.007 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -72.74 122.09 20.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 0.779 . . . . 74.22 110.298 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.464 HG22 ' CD ' ' A' ' 8' ' ' LYS . 87.9 t -111.58 112.73 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 65.34 109.339 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -121.47 147.7 25.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 72.14 109.328 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.71 ' HB3' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -107.34 124.9 50.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.522 1.139 . . . . 74.44 109.326 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.411 ' N ' ' HD3' ' A' ' 17' ' ' LYS . 95.2 t -72.0 118.52 17.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 74.23 109.271 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.5 tp -92.61 -53.33 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 61.22 109.333 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -125.1 90.37 3.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 72.1 110.296 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.417 ' OE1' ' N ' ' A' ' 3' ' ' GLU . 3.6 pt-20 -44.61 163.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 74.41 110.273 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.31 -121.83 1.71 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.44 1.088 . . . . 53.34 110.934 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -153.37 50.23 0.5 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.006 -0.838 . . . . 74.55 111.006 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.34 -177.59 33.57 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.973 -0.851 . . . . 75.41 110.973 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.449 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -117.03 173.2 6.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 0.76 . . . . 73.4 110.367 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 mt -114.66 78.8 1.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.404 1.065 . . . . 75.15 109.318 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.449 HG23 ' CG2' ' A' ' 25' ' ' THR . 44.2 t -71.89 105.19 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.333 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.402 ' SG ' ' O ' ' B' ' 25' ' ' THR . 19.6 t -117.87 136.15 53.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 72.33 108.29 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.572 ' HB3' HD22 ' A' ' 11' ' ' LEU . 59.9 m 65.21 23.02 12.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 75.13 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 73.61 22.28 78.58 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.413 1.07 . . . . 54.54 111.026 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -138.63 128.43 25.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 0.77 . . . . 72.24 110.275 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.54 114.72 2.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 64.1 109.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.8 ttm -49.32 150.93 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 72.45 110.976 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.643 HG22 ' O ' ' A' ' 8' ' ' LYS . 2.8 m -98.59 164.4 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 65.31 109.321 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.418 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -95.99 151.72 19.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 73.41 109.254 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.44 ' CG ' HG12 ' A' ' 6' ' ' VAL . 23.3 mm-40 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.169 . . . . 71.24 110.257 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.435 ' C ' ' CG ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.286 -0.635 . . . . 65.02 109.286 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . 0.435 ' CG ' ' C ' ' B' ' 1' ' ' ALA . 0.7 OUTLIER 43.37 93.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 74.05 109.267 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 42.8 mt-10 -38.51 157.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 73.33 110.351 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.94 39.37 38.53 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.507 1.129 . . . . 70.44 110.991 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.408 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.4 OUTLIER -126.29 164.39 21.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 0.779 . . . . 72.34 109.348 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.7 t -131.22 143.61 40.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 65.33 109.299 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.432 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 13.9 m-85 -127.2 126.85 43.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 63.54 110.968 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.471 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 4.7 tptm -119.66 131.9 55.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 74.52 109.282 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -76.25 149.45 37.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 74.42 108.326 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.519 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.1 mm-40 -105.3 31.74 4.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 74.4 110.318 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.43 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.95 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 74.43 109.316 179.933 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.9 p -88.8 -46.51 8.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 74.51 108.249 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . 0.426 ' CA ' ' HE3' ' B' ' 8' ' ' LYS . . . 110.4 28.5 4.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.499 1.124 . . . . 71.11 110.946 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -69.45 123.98 22.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 0.757 . . . . 62.43 110.295 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.471 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 76.4 t -110.82 117.42 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 74.44 109.346 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 m -127.46 151.86 34.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.427 1.08 . . . . 71.24 109.34 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.4 ' HD2' ' O ' ' B' ' 18' ' ' VAL . 0.0 OUTLIER -111.72 124.23 51.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.162 . . . . 73.44 109.256 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.4 ' O ' ' HD2' ' B' ' 17' ' ' LYS . 92.5 t -70.14 115.92 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.159 . . . . 43.23 109.298 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.71 HD11 ' HB3' ' A' ' 17' ' ' LYS . 39.7 mt -91.22 -55.43 3.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.483 1.114 . . . . 73.21 109.261 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -122.07 103.88 9.11 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.503 1.127 . . . . 63.15 110.2 -179.907 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.426 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 6.2 pt-20 -52.63 158.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 54.51 110.304 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -138.97 -124.4 2.2 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.417 1.073 . . . . 23.23 111.0 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -154.34 44.45 0.57 Allowed Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.028 -0.829 . . . . 65.3 111.028 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.49 -175.88 28.92 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.032 -0.827 . . . . 74.43 111.032 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.572 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -117.49 172.27 7.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.765 . . . . 75.21 110.381 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.412 ' N ' HG23 ' B' ' 25' ' ' THR . 3.2 mt -110.97 77.74 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 74.13 109.323 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.582 HG22 ' OD1' ' B' ' 32' ' ' ASP . 73.8 t -70.86 105.72 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.597 1.186 . . . . 75.03 109.327 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.408 ' SG ' ' O ' ' A' ' 25' ' ' THR . 24.0 t -118.01 135.94 53.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 75.01 108.246 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.43 ' CB ' HD13 ' B' ' 11' ' ' LEU . 68.7 m 62.42 26.71 15.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.445 1.091 . . . . 64.32 108.256 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.96 26.23 74.59 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.501 1.126 . . . . 73.4 111.06 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -141.58 124.01 15.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 0.761 . . . . 73.12 110.226 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.582 ' OD1' HG22 ' B' ' 27' ' ' VAL . 1.9 m-20 -58.14 110.64 0.98 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 75.25 109.299 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.426 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -46.01 147.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 75.43 110.992 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.519 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -94.65 160.48 2.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.57 1.168 . . . . 63.23 109.235 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.452 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.1 OUTLIER -95.46 148.89 21.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 74.42 109.317 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.452 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 17.9 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 74.2 110.316 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.9 mt-10 . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 110.279 -0.267 . . . . 73.41 110.279 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.95 35.88 80.16 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.543 1.152 . . . . 72.23 110.982 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -123.44 170.55 10.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 0.804 . . . . 64.52 109.355 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.446 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -134.21 145.48 32.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 73.21 109.249 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.481 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 9.0 m-85 -129.26 123.38 31.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.123 . . . . 75.4 111.063 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.676 ' HB2' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.4 132.04 56.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 70.23 109.355 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.7 t -75.99 134.48 40.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 70.1 108.346 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.73 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.8 mm-40 -91.3 35.03 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 72.44 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.45 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.67 -61.84 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 72.21 109.283 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.1 p -93.2 -45.89 7.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 53.45 108.264 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.14 23.09 5.36 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.474 1.109 . . . . 54.54 111.013 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.46 ' OE1' HD21 ' B' ' 26' ' ' LEU . 6.2 tt0 -68.59 111.64 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.365 0.685 . . . . 75.14 110.377 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.676 HG22 ' HB2' ' A' ' 8' ' ' LYS . 89.3 t -105.82 118.94 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 72.45 109.313 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -125.14 156.85 34.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 71.51 109.3 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.711 ' CB ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -111.02 122.48 48.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 74.44 109.334 -179.94 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.527 ' HA ' HG12 ' B' ' 16' ' ' VAL . 53.5 t -68.82 111.98 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 74.54 109.29 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.472 ' CD1' ' CB ' ' B' ' 17' ' ' LYS . 1.1 mp -80.82 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 63.34 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.529 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.2 pt-20 -130.21 113.65 14.71 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.404 1.065 . . . . 75.14 110.257 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -51.91 165.07 0.22 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.483 1.114 . . . . 64.21 110.312 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.42 -64.51 0.03 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.613 1.196 . . . . 52.32 110.905 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 141.52 56.72 0.03 OUTLIER Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.966 -0.854 . . . . 42.5 110.966 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -172.31 31.94 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.965 -0.854 . . . . 54.42 110.965 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.471 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 2.7 m -125.49 154.4 42.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 0.784 . . . . 71.25 110.42 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.2 mt -99.44 79.01 2.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 53.44 109.297 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 94.7 t -72.68 105.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 73.15 109.271 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.426 ' HA ' ' O ' ' B' ' 25' ' ' THR . 11.6 t -118.56 134.87 54.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 53.2 108.279 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.45 ' HB3' HD22 ' A' ' 11' ' ' LEU . 68.9 m 62.83 31.6 16.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 72.4 108.264 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.54 21.61 68.97 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.128 . . . . 23.32 110.98 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -136.18 126.85 27.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 0.732 . . . . 71.31 110.279 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -61.15 112.76 2.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.088 . . . . 74.31 109.319 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -44.12 145.93 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 75.31 110.988 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.73 HG11 ' HG3' ' A' ' 10' ' ' GLU . 2.5 m -94.96 163.68 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 70.45 109.264 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -92.76 151.83 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 52.45 109.333 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.446 ' CG ' HG12 ' A' ' 6' ' ' VAL . 16.4 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 61.21 110.329 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.516 ' HB1' ' HZ3' ' B' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.309 -0.626 . . . . 72.01 109.309 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . 0.413 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.3 p-10 168.37 125.56 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 73.43 109.289 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -48.7 159.72 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.35 110.342 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.57 40.79 96.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.498 1.124 . . . . 62.31 110.93 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.413 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.8 OUTLIER -129.48 164.33 23.95 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 0.773 . . . . 73.24 109.301 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -134.76 139.07 48.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.589 1.18 . . . . 74.0 109.32 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.575 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 13.2 m-85 -123.83 123.74 41.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.425 1.078 . . . . 74.53 111.002 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.534 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -119.06 133.77 55.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 75.32 109.35 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.7 t -77.21 142.24 39.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 72.11 108.274 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.635 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.6 mm-40 -93.13 32.96 1.23 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 72.32 110.34 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.896 HD23 ' HB3' ' B' ' 29' ' ' CYS . 7.8 tp -142.72 -80.63 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 60.31 109.247 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.3 p -67.67 -40.94 84.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 64.2 108.36 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.78 30.73 6.65 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 71.12 111.042 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.426 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 9.0 tt0 -77.29 118.38 19.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 70.35 110.287 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.534 HG22 ' CG ' ' B' ' 8' ' ' LYS . 41.9 t -109.37 124.8 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 64.43 109.329 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.527 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.4 m -134.23 137.93 50.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 71.24 109.338 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CB ' ' CD1' ' A' ' 19' ' ' LEU . 11.7 tmtt? -96.11 121.43 37.87 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 73.45 109.257 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.1 t -67.73 121.75 17.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.54 1.15 . . . . 70.2 109.292 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.711 HD11 ' CB ' ' A' ' 17' ' ' LYS . 5.6 mt -93.4 -53.86 3.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.33 109.338 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 -123.5 116.14 22.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 74.1 110.3 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.432 ' HG3' ' N ' ' B' ' 1' ' ' ALA . 41.8 tt0 -64.03 154.87 32.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 75.41 110.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.422 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -131.79 -98.01 0.73 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.632 1.207 . . . . 64.4 110.952 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 175.79 46.55 0.06 OUTLIER Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.025 -0.83 . . . . 71.22 111.025 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.92 -164.72 13.25 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.027 -0.829 . . . . 53.32 111.027 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.448 ' CG2' ' N ' ' B' ' 26' ' ' LEU . 0.9 OUTLIER -129.03 164.99 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.788 . . . . 52.14 110.365 -179.927 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 ' OE1' ' A' ' 14' ' ' GLN . 6.5 mt -105.61 78.6 1.37 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 73.12 109.31 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 92.9 t -70.95 104.92 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 74.23 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.471 ' HA ' ' O ' ' A' ' 25' ' ' THR . 15.8 t -117.54 135.23 54.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.09 . . . . 64.51 108.289 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.896 ' HB3' HD23 ' B' ' 11' ' ' LEU . 89.4 m 59.8 35.43 22.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 65.3 108.352 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 62.05 21.83 61.93 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.533 1.146 . . . . 62.0 111.033 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -137.27 125.41 23.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 71.33 110.252 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.33 115.47 3.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 73.44 109.301 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.427 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -49.26 151.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.082 . . . . 62.22 110.996 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.635 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -99.23 160.98 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 34.1 109.313 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.575 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -96.49 150.97 20.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 62.23 109.215 -179.928 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 72.22 110.309 179.973 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.269 -0.271 . . . . 74.2 110.269 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 62.11 35.65 91.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 71.44 110.966 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -121.05 169.16 10.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 0.772 . . . . 74.24 109.279 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -132.3 146.64 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 70.11 109.287 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CE2' ' HE2' ' A' ' 35' ' ' LYS . 13.1 m-85 -128.21 126.3 40.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 74.2 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.499 ' HZ2' ' HA2' ' A' ' 13' ' ' GLY . 0.8 OUTLIER -116.1 133.02 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 74.31 109.232 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.4 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 36.7 t -76.2 148.5 37.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.14 . . . . 72.04 108.325 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.466 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.4 mm-40 -100.13 30.82 3.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 73.14 110.358 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.759 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.53 -70.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 63.23 109.293 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.48 ' CB ' ' O ' ' B' ' 22' ' ' GLY . 8.3 p -85.11 -48.14 9.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 63.54 108.297 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.499 ' HA2' ' HZ2' ' A' ' 8' ' ' LYS . . . 114.15 24.65 4.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 75.33 111.04 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.759 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.3 tt0 -63.72 124.31 21.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 70.44 110.29 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.465 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.4 t -111.73 119.46 59.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 73.51 109.308 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.505 HG11 ' OE1' ' A' ' 14' ' ' GLN . 2.1 m -130.47 134.79 61.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 75.34 109.282 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.896 ' HB2' HD11 ' B' ' 19' ' ' LEU . 10.4 tmtt? -97.51 120.62 38.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 75.22 109.287 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.484 HG22 ' CG1' ' B' ' 16' ' ' VAL . 71.1 t -70.49 124.16 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 74.55 109.317 179.921 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.598 HD23 ' HA ' ' B' ' 16' ' ' VAL . 0.5 OUTLIER -96.46 -39.81 9.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 70.1 109.263 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 9.5 pt-20 -148.73 98.9 2.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.576 1.173 . . . . 42.22 110.306 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -49.35 165.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 75.11 110.278 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.26 -70.59 0.1 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.508 1.13 . . . . 32.32 111.009 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.39 53.5 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.011 -0.836 . . . . 33.42 111.011 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.16 -167.97 27.62 Favored Glycine 0 CA--C 1.531 1.032 0 N-CA-C 110.998 -0.841 . . . . 52.23 110.998 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.8 m -123.66 159.53 29.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 0.779 . . . . 72.34 110.415 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.3 mt -103.59 77.92 1.53 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 62.21 109.278 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.2 t -70.59 106.66 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 72.43 109.333 179.926 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 14.4 t -117.43 136.92 52.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 64.21 108.285 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.759 ' HB3' HD13 ' A' ' 11' ' ' LEU . 65.4 m 59.03 30.42 20.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 64.2 108.282 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.31 31.18 78.24 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.495 1.122 . . . . 74.34 111.014 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -146.98 123.72 11.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.578 0.811 . . . . 64.23 110.252 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.11 116.63 3.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 73.13 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.419 ' HG2' ' HB3' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -52.08 143.34 14.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 1.124 . . . . 75.11 110.995 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.466 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -92.48 161.26 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 75.23 109.259 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.57 ' HE2' ' CE2' ' A' ' 7' ' ' TYR . 8.2 mttt -94.54 153.18 18.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 41.11 109.321 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.4 mm-40 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 74.24 110.284 -179.985 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.667 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.258 -0.645 . . . . 74.4 109.258 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 16.6 m-20 -127.53 146.53 50.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 74.53 109.32 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -51.72 155.86 1.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 70.23 110.272 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.405 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 62.68 36.27 93.04 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.495 1.122 . . . . 70.24 111.045 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -108.55 178.39 4.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 73.23 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.9 t -137.63 137.19 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 65.11 109.288 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.667 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 7.2 m-85 -125.81 122.6 36.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 72.32 110.96 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.43 ' C ' ' HG3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -116.46 132.87 56.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 73.03 109.352 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.5 t -75.15 153.62 38.12 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.492 1.12 . . . . 72.35 108.366 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.486 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.0 mm-40 -107.38 33.28 4.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 71.14 110.26 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.423 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -140.58 -71.09 0.37 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.107 . . . . 72.22 109.316 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.9 p -78.83 -50.05 11.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 64.33 108.287 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.91 33.21 2.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.535 1.147 . . . . 71.34 111.027 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -81.27 125.35 30.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.5 0.764 . . . . 74.45 110.273 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.515 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 2.2 t -113.57 124.61 70.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 72.44 109.329 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.598 ' HA ' HD23 ' A' ' 19' ' ' LEU . 2.3 m -133.18 135.98 55.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.122 . . . . 63.24 109.301 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.405 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 0.0 OUTLIER -92.28 121.4 33.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 55.0 109.266 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.423 HG23 ' HD2' ' B' ' 7' ' ' TYR . 38.0 t -71.95 121.11 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 60.35 109.354 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.896 HD11 ' HB2' ' A' ' 17' ' ' LYS . 4.7 mt -94.82 -50.43 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.148 . . . . 62.02 109.278 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -125.88 116.26 21.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 63.21 110.347 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 pt-20 -73.7 167.37 21.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 72.32 110.312 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.507 ' O ' ' C ' ' B' ' 23' ' ' GLY . . . -177.45 52.79 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 54.41 111.001 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . 0.507 ' C ' ' O ' ' B' ' 22' ' ' GLY . . . 28.97 75.81 0.02 OUTLIER Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.03 -0.828 . . . . 71.03 111.03 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -155.37 158.65 28.59 Favored Glycine 0 CA--C 1.531 1.037 0 N-CA-C 111.072 -0.811 . . . . 70.22 111.072 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.807 ' CG2' HG23 ' B' ' 27' ' ' VAL . 1.1 t -110.06 162.27 14.72 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.604 0.826 . . . . 65.44 110.421 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.759 HD21 ' OE1' ' A' ' 14' ' ' GLN . 27.7 mt -116.23 68.29 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.415 1.072 . . . . 70.23 109.314 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.807 HG23 ' CG2' ' B' ' 25' ' ' THR . 96.2 t -64.14 106.19 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 52.2 109.293 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -122.08 134.52 54.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.098 . . . . 72.42 108.269 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.423 ' CB ' HD13 ' B' ' 11' ' ' LEU . 86.9 m 61.05 27.72 17.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 74.2 108.344 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.07 27.94 73.39 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.529 1.143 . . . . 71.33 110.979 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -144.28 119.76 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 75.03 110.302 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 8.7 p-10 -54.2 114.25 1.55 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.471 1.107 . . . . 62.45 109.205 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.441 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -48.3 148.2 1.98 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 62.04 110.959 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.486 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.3 m -97.3 161.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 54.31 109.35 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.478 ' HZ2' ' C ' ' B' ' 36' ' ' GLN . 0.3 OUTLIER -95.43 150.28 20.47 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.123 . . . . 74.43 109.307 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.478 ' C ' ' HZ2' ' B' ' 35' ' ' LYS . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 74.0 110.287 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.292 -0.262 . . . . 51.12 110.292 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.432 ' C ' ' HZ2' ' A' ' 17' ' ' LYS . . . 75.42 29.51 59.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.532 1.145 . . . . 72.12 111.038 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -118.98 160.56 21.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 72.53 109.321 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -124.73 146.43 30.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 73.03 109.37 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.441 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 8.9 m-85 -125.77 127.27 45.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 70.22 111.052 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.704 ' O ' HG22 ' A' ' 34' ' ' VAL . 13.0 tptp -118.38 136.68 53.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 75.32 109.212 -179.919 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.3 t -81.12 142.95 32.77 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 61.33 108.228 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.681 ' HG3' HG11 ' A' ' 34' ' ' VAL . 7.5 mm-40 -99.8 28.81 4.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 64.41 110.283 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.756 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.2 OUTLIER -129.59 -65.62 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 65.5 109.261 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 22.7 p -90.19 -49.75 6.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 63.43 108.35 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.477 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 116.08 30.27 2.16 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.437 1.086 . . . . 65.41 110.978 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.403 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 1.7 tt0 -75.34 126.63 31.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 71.33 110.308 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.815 HG12 HD21 ' B' ' 19' ' ' LEU . 24.8 t -111.88 130.07 66.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 74.4 109.272 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.459 HG12 HG22 ' B' ' 18' ' ' VAL . 1.0 OUTLIER -135.21 152.83 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.367 1.042 . . . . 62.5 109.331 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.432 ' HZ2' ' C ' ' A' ' 4' ' ' GLY . 1.3 tppt? -108.55 112.37 24.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 62.33 109.329 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 40.6 t -63.09 109.26 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 42.1 109.306 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -78.22 -58.22 3.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.51 1.131 . . . . 33.23 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.0 pt-20 -138.98 114.69 9.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 63.31 110.264 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -50.42 161.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 64.13 110.31 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -130.98 -61.61 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.544 1.152 . . . . 75.24 110.95 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 152.42 -21.14 0.83 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.018 -0.833 . . . . 32.11 111.018 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -94.2 -168.89 37.6 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.037 -0.825 . . . . 63.24 111.037 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.441 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.1 m -124.93 165.53 17.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 0.771 . . . . 74.15 110.356 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' HG22 ' A' ' 25' ' ' THR . 3.8 mt -104.66 77.05 1.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 74.3 109.323 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 63.8 t -71.79 105.87 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 72.5 109.294 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.438 ' HA ' ' O ' ' B' ' 25' ' ' THR . 42.7 t -120.25 137.98 53.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 52.12 108.319 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.756 ' HB3' HD22 ' A' ' 11' ' ' LEU . 50.6 m 65.83 16.23 10.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 74.41 108.326 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 80.78 17.88 71.69 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.425 1.078 . . . . 30.14 111.024 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -135.66 128.39 30.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 0.748 . . . . 73.33 110.295 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.4 ' O ' ' O ' ' A' ' 33' ' ' MET . 0.3 OUTLIER -58.8 107.11 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.611 1.195 . . . . 72.13 109.307 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.4 ' O ' ' O ' ' A' ' 32' ' ' ASP . 19.2 ttm -38.33 158.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 61.3 111.03 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.704 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.2 m -106.65 161.06 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 74.14 109.356 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.55 145.97 29.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 62.24 109.252 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.481 ' NE2' HG23 ' A' ' 34' ' ' VAL . 16.6 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.571 1.17 . . . . 74.43 110.292 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.267 -0.642 . . . . 54.54 109.267 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -166.08 139.23 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 63.54 109.34 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -42.15 122.26 2.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 75.01 110.317 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.7 -21.17 41.55 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.48 1.112 . . . . 75.2 110.985 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.41 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -55.0 161.02 1.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 53.11 109.305 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.8 t -130.88 135.9 59.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 71.05 109.294 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.535 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 9.6 m-85 -125.12 127.24 46.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 64.11 110.993 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.692 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.5 OUTLIER -123.65 132.48 53.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 74.55 109.274 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 49.4 t -74.15 151.9 39.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.103 . . . . 51.13 108.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.708 ' HG3' HG11 ' B' ' 34' ' ' VAL . 3.6 mm-40 -103.36 32.1 3.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 73.43 110.295 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.877 HD23 ' HB3' ' B' ' 29' ' ' CYS . 7.2 tp -142.35 -77.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 71.32 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 20.7 p -70.84 -41.82 70.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 71.12 108.265 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 99.93 31.89 5.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.379 1.05 . . . . 74.1 110.98 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.405 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.0 tt0 -76.36 121.52 23.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 0.771 . . . . 64.12 110.246 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.588 HG22 ' HB2' ' B' ' 8' ' ' LYS . 64.6 t -110.11 129.5 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.095 . . . . 44.22 109.271 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.7 m -141.3 136.02 32.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 74.32 109.29 179.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.24 115.41 28.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 64.33 109.366 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.459 HG22 HG12 ' A' ' 16' ' ' VAL . 3.5 t -67.79 125.59 25.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.594 1.184 . . . . 55.52 109.349 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.815 HD21 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -104.32 -35.6 7.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 73.04 109.317 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -128.75 94.97 3.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 75.44 110.369 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 41.7 tt0 -55.57 144.08 27.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.625 1.203 . . . . 71.31 110.319 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.436 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -124.57 -143.69 6.21 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.552 1.157 . . . . 65.51 111.01 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.72 49.25 0.92 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.01 -0.836 . . . . 71.04 111.01 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.4 -173.74 26.21 Favored Glycine 0 CA--C 1.531 1.078 0 N-CA-C 111.003 -0.839 . . . . 42.4 111.003 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.438 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 18.5 m -124.07 154.36 40.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 0.81 . . . . 75.22 110.399 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 mt -93.63 77.12 4.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.501 1.126 . . . . 75.1 109.278 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -69.27 105.39 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 74.32 109.294 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.441 ' HA ' ' O ' ' A' ' 25' ' ' THR . 26.5 t -120.46 131.71 54.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 70.12 108.291 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.877 ' HB3' HD23 ' B' ' 11' ' ' LEU . 69.0 m 62.85 32.48 15.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 71.34 108.333 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.42 19.25 66.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.556 1.16 . . . . 75.14 110.96 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 21.9 tt0 -136.98 123.09 20.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 71.55 110.286 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.31 109.49 0.78 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.522 1.139 . . . . 65.52 109.338 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 148.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 73.23 110.959 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.708 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -94.11 162.24 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 53.33 109.26 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.535 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -97.82 151.04 20.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 75.11 109.34 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 24.1 mm-40 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 61.21 110.311 -179.981 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.282 -0.266 . . . . 64.42 110.282 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 108.02 -24.64 22.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 45.12 111.094 -179.915 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -70.71 138.55 50.67 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 0.769 . . . . 54.03 109.271 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' N ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -101.42 161.5 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 62.3 109.328 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.464 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 16.2 m-85 -138.99 134.63 33.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 72.12 111.051 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.672 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -126.08 136.25 52.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 75.4 109.287 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.405 ' N ' ' HG3' ' A' ' 8' ' ' LYS . 41.8 t -82.4 142.17 32.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 73.22 108.273 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.586 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.9 mm-40 -99.69 31.8 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 73.15 110.36 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.461 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -133.49 -64.28 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 75.5 109.301 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.4 p -91.67 -48.46 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 54.04 108.338 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 117.1 23.26 3.93 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.462 1.101 . . . . 71.14 111.023 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.444 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -62.11 124.44 20.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 0.786 . . . . 62.02 110.357 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.43 HG22 ' HD3' ' A' ' 8' ' ' LYS . 71.0 t -114.49 115.97 51.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 64.13 109.225 -179.902 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.2 m -128.6 153.83 38.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 71.42 109.312 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.44 122.92 48.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 64.42 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.46 ' HA ' HG12 ' B' ' 16' ' ' VAL . 86.8 t -73.23 115.65 14.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.517 1.136 . . . . 65.42 109.315 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.467 ' CD1' ' HB2' ' B' ' 17' ' ' LYS . 0.2 OUTLIER -94.49 -58.9 2.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 74.02 109.279 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -117.85 92.45 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 74.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.49 157.99 0.66 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.554 1.159 . . . . 71.45 110.33 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.91 -112.31 1.35 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.42 1.075 . . . . 41.33 110.984 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -164.29 51.32 0.29 Allowed Glycine 0 CA--C 1.531 1.072 0 N-CA-C 111.019 -0.832 . . . . 75.51 111.019 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.51 -170.24 21.42 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.024 -0.831 . . . . 73.45 111.024 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.476 HG21 ' CB ' ' A' ' 32' ' ' ASP . 3.4 m -126.72 145.83 50.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 0.769 . . . . 71.42 110.363 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -86.72 76.37 9.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.59 1.181 . . . . 72.32 109.3 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 71.8 t -68.54 105.11 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 71.02 109.252 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.408 ' HA ' ' O ' ' B' ' 25' ' ' THR . 34.3 t -120.97 134.05 55.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.522 1.139 . . . . 73.52 108.333 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.461 ' HB3' HD22 ' A' ' 11' ' ' LEU . 33.9 m 64.15 28.33 14.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 51.04 108.295 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.18 21.06 75.51 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 74.53 111.036 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -137.83 129.1 27.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 0.745 . . . . 43.42 110.34 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.476 ' CB ' HG21 ' A' ' 25' ' ' THR . 0.5 OUTLIER -61.02 104.81 0.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 70.3 109.26 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -39.27 147.46 0.07 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.119 . . . . 53.04 110.995 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.672 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.4 m -91.49 161.3 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 72.21 109.326 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.413 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -106.65 150.65 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 63.41 109.363 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.413 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 20.5 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 61.33 110.251 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.717 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.338 -0.616 . . . . 61.02 109.338 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . 0.507 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.4 p30 44.04 100.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 73.31 109.276 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . 0.472 ' C ' ' O ' ' B' ' 2' ' ' ASN . 46.3 mt-10 -33.63 149.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 54.02 110.235 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.17 29.84 36.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.579 1.174 . . . . 54.14 111.016 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.409 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -125.0 169.73 11.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 0.746 . . . . 61.52 109.26 -179.936 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -133.11 146.61 32.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 74.4 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.49 ' HE2' HG21 ' B' ' 18' ' ' VAL . 18.7 m-85 -128.02 121.28 29.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 74.04 110.957 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.497 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -114.49 128.42 56.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 72.03 109.268 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.0 t -72.75 137.42 45.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.153 . . . . 63.44 108.302 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.781 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.3 mm-40 -91.58 33.65 1.0 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 75.11 110.257 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.851 HD13 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.78 0.61 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 75.52 109.384 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.8 p -93.71 -44.32 8.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 75.22 108.34 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . 0.649 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 116.18 16.77 6.52 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.555 1.159 . . . . 73.54 111.032 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.57 107.85 0.29 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 0.729 . . . . 62.4 110.271 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.649 HG23 ' O ' ' B' ' 13' ' ' GLY . 73.1 t -105.05 111.03 32.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 61.13 109.262 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.46 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.1 m -124.57 145.36 31.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 73.24 109.246 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.467 ' HB2' ' CD1' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -101.97 123.89 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 65.1 109.248 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.717 HG11 ' HB1' ' B' ' 1' ' ' ALA . 65.9 t -67.6 117.06 8.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.3 109.262 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.68 -53.91 4.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 64.35 109.25 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' B' ' 20' ' ' GLU . 0.1 OUTLIER -131.41 117.89 19.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 73.43 110.322 179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.689 ' HG3' ' HB3' ' B' ' 1' ' ' ALA . 74.2 tt0 -58.31 155.27 11.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 75.35 110.308 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.435 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -139.12 -133.65 3.07 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.479 1.112 . . . . 71.2 110.986 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -144.55 50.25 0.66 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.974 -0.851 . . . . 74.34 110.974 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . 0.402 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.56 -175.0 32.12 Favored Glycine 0 CA--C 1.529 0.943 0 N-CA-C 110.997 -0.841 . . . . 51.41 110.997 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.408 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 26.4 m -125.1 165.65 17.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.408 0.711 . . . . 75.13 110.454 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.403 ' N ' HG22 ' B' ' 25' ' ' THR . 2.1 mt -106.63 81.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 74.23 109.356 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 75.4 t -76.25 106.64 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 71.5 109.317 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 25' ' ' THR . 27.6 t -120.17 134.61 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 72.42 108.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.851 ' HB3' HD13 ' B' ' 11' ' ' LEU . 54.1 m 62.3 32.23 17.13 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.111 . . . . 44.34 108.274 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.77 24.82 68.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.547 1.154 . . . . 71.45 111.037 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -141.29 124.04 16.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.566 0.804 . . . . 50.1 110.296 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.16 112.79 2.04 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.479 1.112 . . . . 72.11 109.234 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.404 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 5.7 ttm -41.52 143.67 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 65.52 110.964 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.781 HG11 ' HG3' ' B' ' 10' ' ' GLU . 0.9 OUTLIER -93.1 156.08 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 74.33 109.281 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.428 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 0.0 OUTLIER -87.7 145.36 26.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.091 . . . . 75.41 109.288 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.428 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 11.8 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.383 1.052 . . . . 73.31 110.249 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.2 mt-10 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.344 -0.243 . . . . 74.34 110.344 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.82 34.27 77.19 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 35.44 110.995 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.69 170.6 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 73.32 109.256 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.487 HG12 ' CG ' ' A' ' 36' ' ' GLN . 4.1 t -130.4 146.16 34.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 61.0 109.299 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.574 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 6.6 m-85 -133.24 122.23 23.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 75.11 111.048 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.852 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -116.53 131.25 57.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 63.31 109.312 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.2 t -77.93 133.4 38.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.161 . . . . 63.14 108.352 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.762 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.2 mm-40 -89.85 30.26 1.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.562 1.164 . . . . 73.25 110.326 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.607 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -129.92 -62.85 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 65.22 109.289 -179.93 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 9.6 p -96.48 -44.23 7.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 64.14 108.345 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.499 ' O ' HG23 ' A' ' 15' ' ' VAL . . . 114.99 19.95 5.81 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 75.41 110.993 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.81 116.06 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 63.21 110.276 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.786 ' O ' HD22 ' B' ' 19' ' ' LEU . 10.9 t -107.3 118.9 55.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 74.45 109.266 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.521 ' CG1' HG22 ' B' ' 18' ' ' VAL . 0.9 OUTLIER -130.49 137.43 56.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 72.44 109.263 179.933 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.526 ' N ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -97.23 115.7 28.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 54.53 109.264 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.416 HG23 ' HD2' ' A' ' 7' ' ' TYR . 38.2 t -65.3 118.07 7.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 64.23 109.276 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.417 ' C ' HD12 ' A' ' 19' ' ' LEU . 1.3 tp -92.15 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 51.23 109.288 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -122.75 91.73 3.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 43.2 110.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.1 tm-20 -65.2 155.93 33.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 54.51 110.291 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -129.54 -96.43 0.8 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.519 1.137 . . . . 71.31 111.012 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.73 55.17 0.28 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.048 -0.821 . . . . 73.21 111.048 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -157.1 178.22 33.59 Favored Glycine 0 CA--C 1.531 1.06 0 N-CA-C 110.986 -0.845 . . . . 73.01 110.986 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.635 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -116.36 172.16 7.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 0.766 . . . . 74.02 110.385 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.7 mt -115.19 76.33 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 62.11 109.278 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.635 HG23 ' CG2' ' A' ' 25' ' ' THR . 85.0 t -69.82 106.29 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 65.22 109.273 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.445 ' CB ' ' O ' ' B' ' 25' ' ' THR . 46.9 t -121.05 135.5 55.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 71.14 108.291 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.607 ' HB3' HD22 ' A' ' 11' ' ' LEU . 32.8 m 66.03 22.04 11.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 72.3 108.258 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 75.82 17.15 80.22 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.501 1.125 . . . . 34.23 110.993 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -135.84 131.43 35.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.776 . . . . 70.52 110.304 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.6 111.89 2.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 64.42 109.299 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.9 ttm -41.13 153.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 73.03 110.947 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.852 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.5 m -98.91 162.05 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 42.3 109.312 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.574 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -94.03 153.63 18.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 73.22 109.288 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.487 ' CG ' HG12 ' A' ' 6' ' ' VAL . 27.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 74.4 110.26 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.478 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.272 -0.64 . . . . 70.44 109.272 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -137.28 149.32 47.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.12 109.288 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -50.35 159.55 0.47 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 73.11 110.264 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.45 30.2 77.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.558 1.161 . . . . 40.42 111.021 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -109.55 168.58 9.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 0.756 . . . . 74.04 109.351 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.43 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 3.2 t -132.63 135.87 56.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 74.33 109.2 -179.907 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.478 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 9.1 m-85 -126.4 121.09 31.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 64.22 110.979 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.632 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -117.22 132.59 56.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 73.23 109.304 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.3 t -74.55 139.34 43.68 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.555 1.159 . . . . 64.52 108.378 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.712 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.3 mm-40 -90.36 35.48 0.87 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 70.02 110.341 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.846 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.7 tp -143.16 -77.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 74.32 109.298 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -75.55 -40.58 56.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 71.23 108.373 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . 0.591 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 106.58 20.57 8.89 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.536 1.148 . . . . 22.33 111.028 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.404 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.2 OUTLIER -59.33 107.25 0.54 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.551 0.795 . . . . 75.43 110.322 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' B' ' 8' ' ' LYS . 98.8 t -104.5 116.02 47.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 61.22 109.318 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' A' ' 16' ' ' VAL . 1.9 m -126.67 136.02 62.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 63.53 109.362 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.55 ' O ' HD13 ' B' ' 19' ' ' LEU . 0.2 OUTLIER -98.62 114.93 27.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 73.55 109.327 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.521 HG22 ' CG1' ' A' ' 16' ' ' VAL . 87.1 t -74.72 131.8 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 72.24 109.313 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.786 HD22 ' O ' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -120.8 -8.48 9.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 72.21 109.28 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.554 ' OE1' HG21 ' A' ' 15' ' ' VAL . 6.0 tt0 -145.25 107.13 4.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 72.22 110.242 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.3 pt-20 -71.2 159.7 34.18 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.537 1.148 . . . . 65.02 110.26 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.59 -105.3 0.57 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.497 1.123 . . . . 70.55 111.066 179.858 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -172.31 47.86 0.17 Allowed Glycine 0 CA--C 1.531 1.065 0 N-CA-C 110.936 -0.866 . . . . 75.02 110.936 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . 0.407 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.77 -178.14 33.5 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.01 -0.836 . . . . 62.21 111.01 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.602 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -116.53 172.91 6.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.535 0.785 . . . . 65.2 110.452 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.7 mt -112.49 76.59 0.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 70.34 109.342 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.602 HG23 ' CG2' ' B' ' 25' ' ' THR . 75.8 t -69.34 106.24 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 71.25 109.326 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.402 ' HA ' ' O ' ' A' ' 25' ' ' THR . 36.0 t -118.06 132.31 56.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 72.44 108.293 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.846 ' HB3' HD23 ' B' ' 11' ' ' LEU . 95.9 m 62.63 29.15 16.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.04 108.255 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.05 18.7 74.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.567 1.167 . . . . 45.3 111.038 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 58.2 tt0 -135.47 125.94 26.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 73.41 110.286 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.26 114.58 2.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.441 1.088 . . . . 75.21 109.283 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.405 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 7.5 ttm -45.42 148.37 0.68 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.639 1.212 . . . . 74.43 110.994 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.712 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -95.48 158.7 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 72.24 109.261 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.418 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 6.7 tmtt? -90.96 148.3 22.52 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.533 1.146 . . . . 63.34 109.253 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.43 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 12.5 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 75.33 110.238 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 110.274 -0.269 . . . . 74.31 110.274 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.55 34.57 79.21 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.481 1.113 . . . . 73.51 110.995 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -116.65 164.94 13.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 0.76 . . . . 71.04 109.308 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.01 147.89 33.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 41.32 109.267 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.471 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 6.1 m-85 -131.64 128.05 38.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 74.14 110.977 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.473 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 11.1 tptp -117.29 137.33 52.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 74.25 109.301 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.401 ' N ' ' HD2' ' A' ' 8' ' ' LYS . 47.5 t -82.08 145.12 30.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 52.4 108.35 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.431 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.5 mm-40 -100.57 33.35 2.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 63.31 110.305 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.556 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.69 -70.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 45.23 109.281 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.9 p -82.17 -51.44 7.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 63.52 108.232 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.473 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 114.61 33.71 1.69 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.525 1.141 . . . . 54.43 110.99 -179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.521 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.4 tt0 -79.75 130.95 35.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 71.53 110.352 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.748 HG12 HD21 ' B' ' 19' ' ' LEU . 39.4 t -115.84 123.78 71.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.573 1.171 . . . . 75.22 109.338 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.538 ' HA ' HD23 ' B' ' 19' ' ' LEU . 1.6 m -130.49 138.42 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 72.33 109.324 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -103.28 112.4 25.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 72.12 109.274 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.784 HG22 HG12 ' B' ' 16' ' ' VAL . 42.8 t -62.44 121.4 11.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 73.33 109.296 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.838 HD21 HG12 ' B' ' 15' ' ' VAL . 0.6 OUTLIER -90.51 -37.01 14.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.112 . . . . 74.24 109.283 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.511 ' CD ' ' CG2' ' B' ' 15' ' ' VAL . 3.5 pt-20 -149.44 114.59 5.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 73.4 110.248 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 48.1 tt0 -56.86 153.05 11.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 72.21 110.262 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -126.08 -61.48 0.16 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.47 1.107 . . . . 52.03 111.017 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 137.57 57.17 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 N-CA-C 110.968 -0.853 . . . . 42.34 110.968 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.64 -169.25 27.96 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.995 -0.842 . . . . 45.23 110.995 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.455 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 31.3 m -123.88 160.25 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 73.32 110.465 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 5.1 mt -108.52 77.43 1.09 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 55.22 109.319 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 95.9 t -72.33 105.11 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 64.34 109.328 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.446 ' HA ' ' O ' ' B' ' 25' ' ' THR . 35.6 t -120.3 136.88 54.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 61.14 108.359 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.556 ' HB3' HD13 ' A' ' 11' ' ' LEU . 63.0 m 63.5 23.91 13.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 73.52 108.301 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.55 25.28 74.57 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.522 1.139 . . . . 63.24 110.976 179.921 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.4 127.29 19.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.44 0.729 . . . . 74.55 110.334 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . 0.439 ' OD1' HG23 ' A' ' 25' ' ' THR . 1.3 t0 -60.77 110.92 1.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 63.12 109.34 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.93 145.28 2.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.408 1.068 . . . . 73.35 110.97 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.471 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -95.45 161.96 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 75.41 109.333 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.89 146.09 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 74.41 109.333 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.2 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.04 110.302 179.988 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.438 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.47 0.533 0 N-CA-C 107.61 -1.255 . . . . 74.34 107.61 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 44.1 m-80 -130.14 146.39 51.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 109.278 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -45.11 152.1 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 74.45 110.243 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.69 31.24 70.45 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 63.32 110.99 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -102.8 174.41 5.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 0.802 . . . . 74.21 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.569 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 4.2 t -138.91 132.54 39.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 73.41 109.316 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.631 ' O ' ' HE3' ' B' ' 33' ' ' MET . 6.9 m-85 -123.94 120.91 33.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 73.32 111.071 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.508 ' HB2' HG13 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -115.15 134.22 55.35 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.453 1.096 . . . . 75.35 109.258 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . 0.417 ' HB2' ' SD ' ' B' ' 33' ' ' MET . 49.7 t -77.97 140.67 39.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.143 . . . . 64.43 108.274 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.724 ' HG3' HG11 ' B' ' 34' ' ' VAL . 0.9 OUTLIER -91.2 32.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 63.4 110.244 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.905 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.2 tp -142.11 -82.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 72.21 109.321 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 18.8 p -65.6 -41.4 92.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 74.43 108.355 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.75 30.89 6.58 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.477 1.111 . . . . 50.4 110.976 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . 0.411 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 10.7 tt0 -79.13 119.28 22.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 74.51 110.324 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.838 HG12 HD21 ' A' ' 19' ' ' LEU . 2.0 t -110.41 121.66 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.133 . . . . 52.3 109.26 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.784 HG12 HG22 ' A' ' 18' ' ' VAL . 3.1 m -127.33 136.6 60.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 75.24 109.265 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.26 113.04 24.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 62.32 109.309 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.473 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.2 t -69.04 123.68 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 60.34 109.319 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.748 HD21 HG12 ' A' ' 15' ' ' VAL . 0.5 OUTLIER -103.33 -39.28 6.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 72.12 109.31 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -122.44 104.39 9.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 74.43 110.296 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.427 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 44.8 tt0 -59.99 151.43 26.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 63.13 110.359 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.427 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -132.44 -146.42 5.65 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.557 1.161 . . . . 64.13 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.83 44.78 1.16 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.969 -0.853 . . . . 73.3 110.969 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.24 -171.22 22.32 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.953 -0.859 . . . . 64.44 110.953 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.446 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 16.9 m -124.6 162.55 23.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 0.729 . . . . 74.01 110.402 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.521 HD21 ' OE1' ' A' ' 14' ' ' GLN . 2.9 mt -100.73 79.24 2.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 64.35 109.269 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.97 105.56 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 73.02 109.288 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.455 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.8 t -117.77 133.37 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 65.31 108.306 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.905 ' HB3' HD23 ' B' ' 11' ' ' LEU . 84.2 m 58.25 39.56 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 60.45 108.312 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.52 22.8 53.09 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.497 1.123 . . . . 75.53 111.074 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -138.17 121.28 16.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 73.3 110.343 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.07 110.62 0.97 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 72.03 109.301 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.631 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -42.15 148.98 0.17 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 72.21 110.994 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.724 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -95.91 158.56 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 42.53 109.284 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.569 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 0.8 OUTLIER -92.17 151.08 20.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 64.24 109.299 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 22.9 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 63.22 110.315 179.962 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.289 -0.264 . . . . 63.13 110.289 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.9 37.2 87.87 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 72.53 110.986 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -119.81 171.45 8.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 0.785 . . . . 64.13 109.3 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.2 t -130.9 145.05 36.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.42 1.075 . . . . 75.52 109.326 179.917 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.667 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 10.2 m-85 -130.72 118.41 20.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.39 1.056 . . . . 70.34 111.023 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.449 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -112.21 132.42 54.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 74.44 109.301 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.408 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 41.9 t -75.08 139.26 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 41.32 108.297 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.613 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.3 mm-40 -94.23 33.32 1.39 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.462 1.101 . . . . 74.5 110.335 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.621 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.41 -66.15 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 70.12 109.354 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -86.74 -45.83 10.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 73.03 108.36 179.918 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.47 29.78 4.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.127 . . . . 73.32 110.987 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -79.36 120.11 23.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 61.34 110.283 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.535 HG12 HD21 ' B' ' 19' ' ' LEU . 4.9 t -107.86 128.71 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 72.11 109.356 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.655 ' HA ' HD23 ' B' ' 19' ' ' LEU . 2.7 m -135.22 134.96 52.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 71.43 109.339 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -91.5 113.68 26.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 70.24 109.285 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.427 HG23 ' HD2' ' A' ' 7' ' ' TYR . 48.6 t -64.32 119.28 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 72.21 109.265 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tp -85.38 -56.46 3.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 73.2 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.1 pt-20 -137.07 107.61 6.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.601 1.188 . . . . 73.43 110.32 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.2 tm-20 -57.24 156.98 6.73 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.45 1.094 . . . . 65.12 110.316 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -124.88 -79.65 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 74.21 110.999 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 169.98 55.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.024 0 N-CA-C 110.986 -0.846 . . . . 73.23 110.986 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.4 -174.16 34.72 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.994 -0.843 . . . . 64.34 110.994 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.426 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.4 m -122.6 153.12 39.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 64.22 110.382 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.1 mt -93.79 83.47 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 73.4 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 59.3 t -80.64 105.56 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 62.03 109.265 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.472 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.4 t -119.58 139.5 52.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 75.13 108.306 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.621 ' HB3' HD22 ' A' ' 11' ' ' LEU . 62.9 m 62.61 19.7 11.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 51.42 108.295 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 76.93 25.14 65.11 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.444 1.09 . . . . 64.14 110.977 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -139.86 135.02 32.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 73.34 110.318 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 108.09 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 64.4 109.29 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.438 ' HG3' ' C ' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -40.9 148.25 0.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 72.03 111.038 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.613 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -98.74 160.94 3.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 72.52 109.331 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.667 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -91.43 149.88 21.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 61.25 109.344 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 72.23 110.31 -179.943 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.417 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.311 -0.626 . . . . 73.3 109.311 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -135.49 146.82 48.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 73.4 109.332 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 54.7 mt-10 -46.57 157.81 0.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 71.24 110.271 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.26 29.14 74.35 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.542 1.151 . . . . 74.54 111.058 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -108.05 164.06 12.61 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.527 0.781 . . . . 63.43 109.274 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -135.53 136.36 50.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 71.23 109.305 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.44 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 11.6 m-85 -120.48 127.79 52.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 63.51 111.001 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.554 ' HD3' HG22 ' B' ' 15' ' ' VAL . 0.8 OUTLIER -118.74 131.84 56.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 73.12 109.256 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 52.4 t -72.97 155.5 39.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 54.33 108.276 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.478 ' HG3' HG11 ' B' ' 34' ' ' VAL . 3.1 mm-40 -104.7 31.66 4.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 63.05 110.332 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.881 HD23 ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -144.92 -77.77 0.2 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 1.138 . . . . 73.24 109.274 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.0 p -69.71 -38.47 76.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 30.4 108.275 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.46 33.72 7.42 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.135 . . . . 72.31 110.978 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.2 tt0 -77.96 128.72 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 75.1 110.322 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.554 HG22 ' HD3' ' B' ' 8' ' ' LYS . 48.7 t -112.64 128.26 69.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 64.2 109.273 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.8 m -133.0 134.5 57.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 42.1 109.321 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.407 ' O ' ' HG3' ' B' ' 17' ' ' LYS . 0.0 OUTLIER -95.91 116.12 28.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 75.11 109.332 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.535 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.7 t -69.87 124.53 26.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 61.4 109.302 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.655 HD23 ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -96.19 -40.07 9.37 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.131 . . . . 72.41 109.265 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -146.04 111.45 5.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.429 1.081 . . . . 73.14 110.302 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -57.61 165.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 72.41 110.271 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.43 -73.94 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.498 1.124 . . . . 74.14 111.0 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.17 53.62 0.01 OUTLIER Glycine 0 CA--C 1.53 0.975 0 N-CA-C 110.991 -0.844 . . . . 72.23 110.991 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . 0.412 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -168.01 -165.14 24.9 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.024 -0.83 . . . . 71.05 111.024 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.519 HG21 ' HB3' ' B' ' 32' ' ' ASP . 26.6 m -127.37 156.47 41.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 0.76 . . . . 73.25 110.442 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -99.88 83.04 2.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 64.25 109.327 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.8 t -71.96 107.43 2.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 73.3 109.382 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.426 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.6 t -118.97 130.75 55.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 71.15 108.301 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.881 ' HB3' HD23 ' B' ' 11' ' ' LEU . 98.6 m 61.98 35.84 15.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.116 . . . . 41.04 108.288 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 61.8 22.62 62.34 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.522 1.139 . . . . 23.54 111.009 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -138.0 120.68 16.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 0.765 . . . . 75.23 110.358 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.519 ' HB3' HG21 ' B' ' 25' ' ' THR . 5.2 m-20 -56.69 113.93 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 63.01 109.318 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.7 ttm -47.24 142.14 4.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 53.31 110.989 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.478 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.35 160.02 2.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.559 1.162 . . . . 73.33 109.255 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.414 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 1.6 tmtm? -94.33 151.28 19.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 74.14 109.232 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.414 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 22.0 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 63.01 110.295 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.285 -0.265 . . . . 64.13 110.285 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.96 21.49 73.93 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.528 1.142 . . . . 74.24 110.953 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -113.75 128.62 56.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 0.801 . . . . 63.15 109.276 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.462 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -90.81 155.36 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 73.11 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.562 ' CE1' ' HD2' ' A' ' 35' ' ' LYS . 19.9 m-85 -139.56 124.92 19.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 75.11 110.969 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.491 ' HD3' ' CG2' ' A' ' 15' ' ' VAL . 1.1 tptm -115.06 134.8 54.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 54.42 109.303 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.4 t -78.33 147.5 34.19 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 75.4 108.376 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -102.45 34.1 2.9 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 74.22 110.323 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.7 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -139.23 -68.16 0.44 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 54.01 109.323 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.4 p -84.77 -47.36 10.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 71.21 108.29 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.93 34.46 2.78 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.46 1.1 . . . . 41.41 110.97 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.407 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 14.4 tt0 -79.58 131.24 35.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.781 . . . . 72.21 110.274 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.491 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.5 t -111.43 120.74 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 63.42 109.274 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -130.9 136.42 58.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 71.34 109.254 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.416 ' CE ' HG23 ' A' ' 6' ' ' VAL . 0.8 OUTLIER -100.17 122.15 42.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 73.44 109.309 179.963 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.454 ' HA ' HG12 ' B' ' 16' ' ' VAL . 93.0 t -73.81 121.23 24.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 73.22 109.348 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 mp -98.67 -55.81 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 73.4 109.278 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -110.3 122.09 46.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 65.11 110.256 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 39.0 tt0 -67.5 150.87 48.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 74.22 110.313 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.92 -62.42 0.09 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 71.22 110.998 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 124.84 46.18 0.25 Allowed Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.002 -0.839 . . . . 72.45 111.002 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.95 -168.41 13.75 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 110.985 -0.846 . . . . 75.41 110.985 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.437 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.6 m -124.86 147.68 48.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 62.54 110.376 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -96.6 79.46 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 74.44 109.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 97.1 t -73.25 106.58 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 55.41 109.305 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 18.0 t -120.31 135.41 55.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.54 108.311 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.7 ' HB3' HD13 ' A' ' 11' ' ' LEU . 68.7 m 63.76 27.23 14.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 74.43 108.323 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.48 22.65 76.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.527 1.142 . . . . 74.34 111.033 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 -138.26 127.68 24.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 75.52 110.305 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -61.25 116.95 5.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 64.2 109.334 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . 0.413 ' HE3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -52.82 150.28 5.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 75.31 110.983 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.444 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -99.41 159.93 3.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.533 1.146 . . . . 70.21 109.279 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -88.96 152.99 21.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 62.34 109.329 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.462 ' CG ' HG12 ' A' ' 6' ' ' VAL . 22.4 mm-40 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.1 . . . . 73.44 110.28 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.414 ' N ' ' HB2' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.281 -0.637 . . . . 44.33 109.281 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 176.62 119.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 52.22 109.342 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 30.6 mt-10 -48.69 149.38 1.75 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 74.24 110.298 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . 0.408 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 70.76 34.65 66.4 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.489 1.118 . . . . 43.14 110.967 179.932 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.412 ' CB ' ' HE2' ' B' ' 35' ' ' LYS . 1.0 OUTLIER -116.48 163.8 15.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 0.722 . . . . 74.24 109.269 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.858 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 3.2 t -131.03 135.26 60.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 72.04 109.3 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.43 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 12.7 m-85 -124.45 122.99 39.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 73.33 110.963 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.496 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -117.91 131.86 56.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 74.13 109.297 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.5 t -76.35 140.99 41.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 62.11 108.322 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.75 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.4 mm-40 -97.33 27.48 4.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.583 1.177 . . . . 74.1 110.289 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.614 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -128.99 -66.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 64.35 109.263 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.8 p -87.45 -48.1 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 42.13 108.313 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.09 29.13 3.12 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.445 1.091 . . . . 75.03 111.018 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -76.25 118.83 19.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 0.769 . . . . 75.24 110.295 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.496 HG22 ' HB2' ' B' ' 8' ' ' LYS . 76.0 t -108.85 116.89 53.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 53.11 109.255 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.454 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.0 m -125.48 137.22 58.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 63.02 109.319 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . 0.408 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 1.3 tmtm? -95.93 114.21 25.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 73.25 109.306 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.421 HG23 ' HD2' ' B' ' 7' ' ' TYR . 50.7 t -63.3 120.69 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 73.53 109.275 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 30.3 mt -92.94 -50.56 5.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 70.45 109.257 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -125.69 101.25 6.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 64.3 110.323 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.414 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 2.6 pt-20 -52.38 159.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 75.0 110.277 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.64 -131.38 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.53 1.144 . . . . 51.21 110.938 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -146.04 48.17 0.69 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.966 -0.854 . . . . 73.22 110.966 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.65 -174.68 28.68 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.99 -0.844 . . . . 74.22 110.99 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -124.49 148.02 47.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 0.758 . . . . 75.01 110.407 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -88.12 82.61 7.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.547 1.154 . . . . 64.12 109.297 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 70.3 t -74.24 107.17 4.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 74.32 109.329 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.437 ' HA ' ' O ' ' A' ' 25' ' ' THR . 11.3 t -119.63 136.59 54.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 74.14 108.327 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.614 ' HB3' HD22 ' B' ' 11' ' ' LEU . 64.3 m 62.03 29.78 17.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 74.1 108.284 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.93 24.07 72.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.441 1.088 . . . . 61.3 110.982 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -140.92 128.72 21.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 0.744 . . . . 71.42 110.271 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -61.8 113.11 2.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 72.5 109.255 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.426 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -44.5 150.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 54.22 111.037 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.75 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -96.88 158.37 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 74.14 109.319 -179.941 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.858 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 1.9 tmtm? -93.47 152.14 19.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 62.02 109.328 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 54.4 110.329 179.968 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 67.6 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.23 -0.285 . . . . 71.14 110.23 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . 0.475 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 67.39 36.8 89.69 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 72.32 111.032 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -123.11 167.88 13.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 63.33 109.302 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.449 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.3 t -134.15 147.91 30.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 64.11 109.347 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.514 ' CZ ' ' HD2' ' A' ' 35' ' ' LYS . 11.6 m-85 -130.89 121.8 25.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 71.44 111.024 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.486 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -114.16 129.1 56.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 70.43 109.306 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.4 t -73.67 141.25 46.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.566 1.166 . . . . 65.43 108.343 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.78 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.5 mm-40 -97.23 30.38 2.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.482 1.114 . . . . 62.44 110.319 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.576 HD13 ' CB ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -132.56 -64.79 0.74 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 64.21 109.273 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.23 -47.54 7.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 75.33 108.318 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.6 32.11 2.8 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.471 1.107 . . . . 64.33 110.982 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 1' ' ' ALA . 13.4 tt0 -80.68 122.99 27.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 0.792 . . . . 72.32 110.274 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.992 HG12 HD21 ' B' ' 19' ' ' LEU . 19.8 t -108.49 125.91 65.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 64.04 109.343 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.1 m -131.64 135.93 58.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 72.05 109.329 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.475 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.2 OUTLIER -97.79 117.51 32.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 74.33 109.301 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.638 HG22 HG12 ' B' ' 16' ' ' VAL . 54.9 t -69.31 121.26 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 73.34 109.283 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.719 HD21 HG12 ' B' ' 15' ' ' VAL . 0.4 OUTLIER -91.91 -39.89 11.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 45.11 109.334 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.474 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 6.0 pt-20 -148.71 98.76 2.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 74.32 110.304 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.9 tm-20 -55.77 158.24 3.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 74.5 110.276 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -123.72 -78.86 0.41 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 43.11 110.981 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 170.34 58.67 0.04 OUTLIER Glycine 0 CA--C 1.529 0.967 0 N-CA-C 110.992 -0.843 . . . . 52.24 110.992 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.98 -173.72 37.61 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.97 -0.852 . . . . 72.15 110.97 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.458 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 21.8 m -121.39 158.79 27.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 74.4 110.393 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -102.47 86.3 2.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.15 . . . . 60.3 109.327 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 96.1 t -81.65 105.7 11.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 41.52 109.322 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.415 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 25.3 t -114.71 140.9 48.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.112 . . . . 74.55 108.194 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.576 ' CB ' HD13 ' A' ' 11' ' ' LEU . 66.1 m 61.85 21.94 12.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 72.22 108.347 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.01 26.91 67.64 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.448 1.092 . . . . 62.53 111.053 -179.939 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -142.02 133.44 26.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 0.77 . . . . 75.4 110.37 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -63.35 115.45 4.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 62.44 109.303 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.5 ttm -49.02 148.96 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 61.03 111.052 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.78 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -94.7 157.39 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 70.35 109.303 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.514 ' HD2' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -89.67 150.84 22.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 73.21 109.248 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.449 ' CG ' HG12 ' A' ' 6' ' ' VAL . 25.2 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 54.1 110.291 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.656 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.321 -0.622 . . . . 40.24 109.321 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . 0.543 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.8 p-10 44.09 101.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.22 109.244 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . 0.478 ' C ' ' O ' ' B' ' 2' ' ' ASN . 52.6 mt-10 -33.03 149.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 54.23 110.25 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.81 33.81 23.41 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.138 . . . . 42.25 110.987 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . 0.417 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -123.46 169.09 11.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 0.725 . . . . 64.34 109.283 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.6 t -134.95 137.0 51.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 52.32 109.261 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.584 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 12.4 m-85 -121.35 121.78 38.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 72.12 110.97 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.63 ' HD3' HG22 ' B' ' 15' ' ' VAL . 1.9 tptt -114.01 138.39 50.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 70.04 109.345 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 51.3 t -81.85 153.74 26.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 73.21 108.29 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -108.33 33.24 4.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 72.24 110.295 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.403 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -139.86 -69.78 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.16 . . . . 60.34 109.288 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.4 p -80.48 -49.57 11.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 54.12 108.353 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.07 29.64 3.44 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.534 1.146 . . . . 52.4 111.014 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.4 tt0 -80.01 129.18 34.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.449 0.735 . . . . 62.31 110.377 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.719 HG12 HD21 ' A' ' 19' ' ' LEU . 16.2 t -117.98 128.28 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 74.14 109.284 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.638 HG12 HG22 ' A' ' 18' ' ' VAL . 2.8 m -132.42 135.49 57.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 71.12 109.34 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.73 117.74 30.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 73.34 109.329 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . 0.656 HG11 ' HB1' ' B' ' 1' ' ' ALA . 73.1 t -68.88 119.36 14.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 73.12 109.258 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.992 HD21 HG12 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -99.04 -35.75 9.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 72.34 109.18 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -133.0 99.27 4.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.574 1.171 . . . . 74.31 110.299 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.437 ' HB2' ' HB3' ' B' ' 1' ' ' ALA . 1.2 pt-20 -64.46 162.32 15.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 74.22 110.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.98 -110.63 0.77 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.448 1.093 . . . . 50.34 111.0 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.57 55.06 0.29 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.954 -0.858 . . . . 54.45 110.954 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . 0.415 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -160.41 -175.53 31.51 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.996 -0.842 . . . . 63.03 110.996 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.431 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -119.73 172.27 7.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 53.15 110.409 179.957 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.431 HD12 ' CG ' ' B' ' 7' ' ' TYR . 6.4 mt -113.66 83.55 1.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.403 1.065 . . . . 72.13 109.263 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . 0.431 HG23 ' CG2' ' B' ' 25' ' ' THR . 49.0 t -72.69 106.91 3.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 75.42 109.266 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.4 t -122.43 135.37 54.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 74.04 108.321 179.907 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.403 ' HB3' HD22 ' B' ' 11' ' ' LEU . 63.3 m 61.28 26.5 16.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.11 108.311 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 25.82 74.83 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.498 1.124 . . . . 73.04 111.078 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -144.01 126.01 15.4 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 72.54 110.31 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.3 117.53 4.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 74.02 109.319 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 8.1 ttm -50.97 149.11 3.73 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.58 1.175 . . . . 71.14 111.036 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.424 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.3 m -99.58 160.72 3.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.42 1.075 . . . . 71.24 109.301 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . 0.584 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -92.26 153.09 19.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 74.14 109.279 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 61.53 110.288 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 80.5 mt-10 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.312 -0.255 . . . . 71.11 110.312 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.24 40.01 94.64 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.503 1.127 . . . . 51.22 110.946 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . 0.4 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.3 OUTLIER -123.7 165.36 17.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 73.1 109.322 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' VAL . . . . . 0.5 HG12 ' CG ' ' A' ' 36' ' ' GLN . 9.9 t -130.87 138.69 52.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 51.14 109.341 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.523 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 7.0 m-85 -128.67 119.9 25.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 75.55 111.061 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.03 134.88 54.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 75.25 109.306 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.2 t -78.84 143.0 36.39 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 51.25 108.303 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.695 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.7 mm-40 -99.74 27.52 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 63.04 110.353 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.547 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -128.8 -66.82 0.81 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.104 . . . . 75.23 109.296 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 21.3 p -87.32 -49.08 7.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 72.03 108.35 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.97 32.02 2.14 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.522 1.139 . . . . 72.42 111.007 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.0 tt0 -78.04 121.8 24.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 75.21 110.298 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.401 ' HB ' ' CB ' ' B' ' 20' ' ' GLU . 64.7 t -109.16 127.46 65.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 70.53 109.334 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' B' ' 16' ' ' VAL . 1.0 OUTLIER -138.2 137.17 44.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 62.34 109.39 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.464 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 0.1 OUTLIER -100.8 116.14 31.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 75.3 109.312 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 93.1 t -68.67 126.2 28.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.365 1.041 . . . . 62.33 109.307 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 pp -109.27 -32.27 7.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 72.32 109.343 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -129.23 95.01 3.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 73.23 110.315 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.8 pt-20 -58.29 159.6 5.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 73.11 110.335 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.52 -105.93 0.66 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 75.41 111.026 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -173.02 45.93 0.16 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.034 -0.827 . . . . 65.15 111.034 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . 0.404 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.41 -176.63 26.08 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 111.021 -0.832 . . . . 42.41 111.021 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . 0.555 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.7 OUTLIER -116.61 169.56 9.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 0.734 . . . . 70.32 110.404 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.405 HD12 ' CG ' ' A' ' 7' ' ' TYR . 7.8 mt -111.18 75.14 0.9 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 73.22 109.324 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.555 HG23 ' CG2' ' A' ' 25' ' ' THR . 46.8 t -68.26 105.94 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 64.33 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.1 t -120.44 134.91 55.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 70.32 108.333 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.547 ' HB3' HD22 ' A' ' 11' ' ' LEU . 59.8 m 64.69 23.1 12.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 60.12 108.254 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.34 21.34 79.03 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 54.42 111.017 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.56 127.07 25.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 71.52 110.312 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.36 110.86 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 74.13 109.344 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 8.8 ttm -42.19 153.68 0.06 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.449 1.093 . . . . 74.25 111.058 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' VAL . . . . . 0.695 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -102.34 158.64 4.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.579 1.174 . . . . 61.01 109.271 -179.906 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . 0.523 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -88.95 153.73 20.79 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 74.24 109.248 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.5 ' CG ' HG12 ' A' ' 6' ' ' VAL . 21.4 mm-40 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 73.41 110.271 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 1' ' ' ALA . . . . . 0.643 ' HB3' ' HE2' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.261 -0.644 . . . . 73.22 109.261 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 56.51 101.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 71.11 109.34 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 10.2 mt-10 -42.36 155.07 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 73.33 110.255 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.92 36.51 61.08 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.523 1.14 . . . . 71.33 111.058 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -116.97 171.38 7.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.3 109.313 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 6' ' ' VAL . . . . . 0.546 HG12 ' HG3' ' B' ' 36' ' ' GLN . 21.5 t -135.48 140.97 43.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 53.31 109.374 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 7' ' ' TYR . . . . . 0.643 ' HE2' ' HB3' ' B' ' 1' ' ' ALA . 8.1 m-85 -128.38 121.82 30.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 72.1 111.015 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 8' ' ' LYS . . . . . 0.469 ' O ' HG22 ' B' ' 34' ' ' VAL . 1.5 tttt -115.62 132.45 56.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 74.13 109.379 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 50.6 t -75.48 148.81 38.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.479 1.112 . . . . 64.1 108.331 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 10' ' ' GLU . . . . . 0.616 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.6 mm-40 -103.61 33.27 3.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 73.54 110.326 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.452 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -138.07 -64.35 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.085 . . . . 64.04 109.349 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -89.45 -46.09 8.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.123 . . . . 62.32 108.292 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.06 27.5 4.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.123 . . . . 73.52 111.008 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -71.35 120.12 16.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 0.728 . . . . 74.21 110.286 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 15' ' ' VAL . . . . . 0.446 HG22 ' HB2' ' B' ' 8' ' ' LYS . 39.4 t -110.36 121.09 62.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 42.42 109.361 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' A' ' 16' ' ' VAL . 1.6 m -125.88 149.57 30.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.512 1.133 . . . . 75.54 109.285 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.77 120.11 40.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 64.35 109.367 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 58.5 t -68.84 122.26 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 73.4 109.314 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 19' ' ' LEU . . . . . 0.464 ' CD1' ' HB2' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -103.88 -50.3 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 72.25 109.293 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 20' ' ' GLU . . . . . 0.401 ' CB ' ' HB ' ' A' ' 15' ' ' VAL . 3.0 tt0 -115.61 99.91 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 61.01 110.321 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 62.1 tt0 -46.24 153.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.4 1.063 . . . . 73.1 110.217 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -162.35 139.92 6.24 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.557 1.16 . . . . 40.55 111.01 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -70.54 61.82 0.87 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.992 -0.843 . . . . 43.52 110.992 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -154.19 176.6 31.99 Favored Glycine 0 CA--C 1.53 0.997 0 N-CA-C 111.005 -0.838 . . . . 63.53 111.005 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 25' ' ' THR . . . . . 0.423 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 8.7 m -125.45 160.77 28.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 62.24 110.376 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -108.06 80.18 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 63.11 109.303 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.3 t -73.11 106.75 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 75.43 109.317 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 28' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.6 t -117.22 136.16 53.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 70.13 108.344 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 29' ' ' CYS . . . . . 0.452 ' HB3' HD22 ' B' ' 11' ' ' LEU . 67.2 m 61.39 29.13 18.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.433 1.083 . . . . 74.13 108.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.71 26.08 73.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.498 1.123 . . . . 61.35 111.023 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -140.57 125.44 18.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 62.43 110.265 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 32' ' ' ASP . . . . . 0.406 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.0 OUTLIER -59.07 112.06 1.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 75.34 109.247 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 33' ' ' MET . . . . . 0.408 ' CE ' ' HB2' ' B' ' 28' ' ' CYS . 7.0 ttm -45.49 145.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 70.21 110.941 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.616 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -93.79 160.66 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 74.22 109.319 179.905 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.71 152.77 20.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 75.42 109.334 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 36' ' ' GLN . . . . . 0.546 ' HG3' HG12 ' B' ' 6' ' ' VAL . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 65.25 110.282 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.406 ' HA ' ' OE1' ' A' ' 21' ' ' GLU . 3.2 m120 67.18 130.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 57.8 mt-10 -46.07 167.34 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.28 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.56 44.07 93.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.446 1.091 . . . . 0.0 110.977 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.3 168.14 19.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 0.774 . . . . 0.0 109.268 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.408 HG12 ' HB2' ' A' ' 36' ' ' GLN . 2.3 t -134.0 146.04 32.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.61 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 14.2 m-85 -129.76 120.55 25.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.19 133.31 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.32 138.96 36.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 108.3 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -94.67 29.59 2.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 110.312 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.749 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.92 -65.59 0.74 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.539 1.149 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.7 p -88.68 -43.89 10.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 108.308 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.25 29.74 4.71 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.535 1.147 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -78.12 124.77 28.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 11.7 t -110.4 127.05 67.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.712 ' CG1' HG22 ' B' ' 18' ' ' VAL . 1.7 m -133.74 135.46 55.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.5 tmtt? -96.28 115.15 26.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.339 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 65.4 t -61.78 123.82 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.06 HD21 HG12 ' B' ' 15' ' ' VAL . 1.1 pp -100.22 -33.6 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 26.5 mt-10 -138.23 93.96 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.406 ' OE1' ' HA ' ' A' ' 2' ' ' ASN . 0.0 OUTLIER -43.31 163.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -164.48 162.3 35.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -84.02 60.63 4.83 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.96 178.25 35.21 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 3.7 m -126.47 160.37 30.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.427 0.722 . . . . 0.0 110.396 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mt -104.99 80.6 1.64 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 87.4 t -74.57 106.5 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' B' ' 25' ' ' THR . 20.3 t -120.19 136.22 54.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 108.35 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.749 ' HB3' HD13 ' A' ' 11' ' ' LEU . 65.7 m 61.54 29.93 18.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 108.304 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.05 25.76 72.2 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -141.76 124.15 15.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 0.765 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -59.78 111.9 1.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.264 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.21 147.62 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.971 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.466 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.7 m -97.7 161.52 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.61 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -89.78 148.89 22.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.334 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.408 ' HB2' HG12 ' A' ' 6' ' ' VAL . 15.1 mm-40 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 m-20 -174.06 112.9 0.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 78.8 mt-10 -42.09 151.64 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.345 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.61 32.92 75.31 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.991 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -114.35 167.42 10.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 0.759 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.8 t -135.95 133.61 50.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.506 ' CG ' HD12 ' B' ' 26' ' ' LEU . 8.5 m-85 -122.66 122.72 39.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.032 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.47 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.0 OUTLIER -115.82 135.72 53.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.1 t -80.75 141.62 34.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 108.27 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.418 ' HG3' HG11 ' B' ' 34' ' ' VAL . 5.7 mm-40 -98.47 28.96 3.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.481 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.2 OUTLIER -130.59 -65.37 0.8 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.329 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.6 p -88.66 -47.63 8.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 108.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 112.6 29.09 3.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.471 1.107 . . . . 0.0 111.027 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 8.3 tt0 -77.89 122.2 25.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 0.743 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 1.06 HG12 HD21 ' A' ' 19' ' ' LEU . 3.1 t -113.3 127.78 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 3.4 m -133.54 136.04 55.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.62 112.63 24.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.712 HG22 ' CG1' ' A' ' 16' ' ' VAL . 92.6 t -68.8 125.94 27.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.52 1.138 . . . . 0.0 109.343 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.732 ' H ' HD13 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -113.19 -9.25 13.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 109.284 -179.945 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.719 ' N ' HD22 ' B' ' 19' ' ' LEU . 3.0 tt0 -149.07 101.51 3.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 25.1 pt-20 -62.77 156.61 23.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -134.52 -103.71 0.79 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -177.37 45.95 0.1 OUTLIER Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.82 -167.39 17.21 Favored Glycine 0 CA--C 1.53 0.992 0 N-CA-C 110.981 -0.847 . . . . 0.0 110.981 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.439 HG22 ' N ' ' B' ' 26' ' ' LEU . 4.5 m -125.81 167.13 15.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 0.755 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.506 HD12 ' CG ' ' B' ' 7' ' ' TYR . 2.0 mt -108.86 78.73 1.16 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 85.7 t -72.56 106.36 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -118.97 136.47 54.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 108.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.481 ' HB3' HD22 ' B' ' 11' ' ' LEU . 67.7 m 60.38 33.25 20.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 108.354 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.38 22.5 65.58 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.49 1.119 . . . . 0.0 111.035 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 26.9 tt0 -137.96 125.53 22.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 0.733 . . . . 0.0 110.293 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -58.27 116.88 3.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -50.29 148.53 3.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.989 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.47 HG22 ' O ' ' B' ' 8' ' ' LYS . 1.5 m -95.28 161.64 2.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.47 149.86 21.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.335 179.972 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.954 ' HB1' ' HZ3' ' A' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.333 -0.617 . . . . 73.03 109.333 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.409 ' O ' ' OD1' ' A' ' 5' ' ' ASP . 4.1 m-20 53.87 95.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 72.1 109.342 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.8 mt-10 -40.16 159.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.131 . . . . 74.33 110.355 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.55 39.38 95.52 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.48 1.113 . . . . 73.25 111.006 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.409 ' OD1' ' O ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -120.24 168.91 10.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 0.761 . . . . 74.22 109.336 179.948 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.407 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.7 t -130.65 145.44 35.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 71.41 109.314 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.509 ' HE2' ' HB3' ' A' ' 1' ' ' ALA . 10.7 m-85 -131.65 122.86 26.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 111.022 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.714 ' HB2' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.1 133.03 56.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 70.13 109.302 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.418 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 44.0 t -78.16 139.36 38.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 44.04 108.348 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.64 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.2 mm-40 -96.01 30.21 2.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 63.25 110.294 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.606 HD13 ' CB ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.93 -66.12 0.72 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 75.32 109.282 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.4 p -88.12 -49.99 6.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 50.1 108.313 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.69 32.91 1.81 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.501 1.126 . . . . 55.42 111.011 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.403 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 9.7 tt0 -79.77 120.4 23.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 74.03 110.366 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.765 HG12 HD12 ' B' ' 19' ' ' LEU . 54.3 t -109.48 124.04 65.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 73.32 109.26 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.6 m -135.73 140.12 44.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 74.35 109.287 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.548 ' HB3' HD21 ' B' ' 19' ' ' LEU . 0.5 OUTLIER -100.0 120.58 40.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 73.53 109.315 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.428 HG22 HG12 ' B' ' 16' ' ' VAL . 72.1 t -67.82 123.42 21.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 72.3 109.304 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.996 HD21 HG12 ' B' ' 15' ' ' VAL . 0.7 OUTLIER -93.47 -39.32 10.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 64.23 109.261 -179.953 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.522 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 7.1 pt-20 -142.82 108.91 5.21 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 63.41 110.294 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.781 ' HG3' ' H1 ' ' A' ' 1' ' ' ALA . 21.8 tt0 -57.2 160.83 3.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 74.03 110.335 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.527 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -136.49 -114.3 1.33 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.54 1.15 . . . . 42.23 110.958 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -160.74 49.69 0.37 Allowed Glycine 0 CA--C 1.53 0.993 0 N-CA-C 111.017 -0.833 . . . . 51.41 111.017 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -161.31 -173.71 30.28 Favored Glycine 0 CA--C 1.531 1.035 0 N-CA-C 110.995 -0.842 . . . . 72.14 110.995 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.458 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 6.0 m -125.15 155.08 40.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 0.768 . . . . 63.45 110.43 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.2 mt -95.76 77.46 3.25 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.573 1.171 . . . . 74.04 109.363 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.6 t -73.55 105.77 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 74.13 109.335 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.1 t -117.46 138.11 52.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 74.14 108.312 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.606 ' CB ' HD13 ' A' ' 11' ' ' LEU . 69.1 m 61.08 27.89 17.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 63.25 108.302 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 68.23 28.36 73.35 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.511 1.132 . . . . 72.02 110.929 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 12.7 tt0 -143.44 126.11 16.0 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.501 0.766 . . . . 62.13 110.319 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.31 110.37 1.23 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 65.31 109.322 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.418 ' SD ' ' HB2' ' A' ' 9' ' ' CYS . 0.0 OUTLIER -43.92 146.43 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.415 1.072 . . . . 75.42 110.939 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.64 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -93.35 160.25 2.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.33 109.294 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.954 ' HZ3' ' HB1' ' A' ' 1' ' ' ALA . 0.0 OUTLIER -93.49 155.24 17.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 74.42 109.278 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.449 ' OE1' ' NZ ' ' A' ' 8' ' ' LYS . 23.2 mm-40 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 72.5 110.264 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.479 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.28 -0.637 . . . . 75.53 109.28 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -108.21 142.87 37.81 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 70.42 109.387 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 91.3 mt-10 -47.55 157.5 0.23 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 71.4 110.365 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.18 37.31 92.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.559 1.162 . . . . 51.13 110.967 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -118.39 166.96 12.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 0.778 . . . . 61.42 109.376 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 8.3 t -135.08 140.89 44.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.095 . . . . 71.25 109.31 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.479 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 10.3 m-85 -126.98 123.29 36.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.604 1.19 . . . . 74.5 110.987 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.522 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.5 OUTLIER -117.57 133.88 55.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 74.52 109.343 179.936 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 45.4 t -77.46 151.07 34.85 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.45 1.094 . . . . 60.03 108.283 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.544 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.2 mm-40 -105.86 29.26 6.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 53.14 110.333 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.454 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -133.82 -69.81 0.53 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 74.32 109.29 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -81.01 -51.53 8.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 61.53 108.296 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.56 27.0 3.46 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.498 1.124 . . . . 11.24 111.011 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tt0 -77.56 129.74 36.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 70.42 110.33 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.996 HG12 HD21 ' A' ' 19' ' ' LEU . 8.1 t -119.05 131.94 70.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 75.13 109.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.539 ' HA ' HD23 ' A' ' 19' ' ' LEU . 2.9 m -134.72 143.83 36.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 62.11 109.309 -179.924 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.24 121.31 38.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 75.11 109.353 179.909 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 97.5 t -67.45 117.25 8.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.15 . . . . 75.12 109.358 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.765 HD12 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -86.86 -63.79 1.25 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 34.13 109.315 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -127.51 121.87 31.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 70.15 110.305 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -56.57 163.82 1.66 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 73.23 110.34 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.75 -62.78 0.03 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 31.25 110.949 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 134.79 55.5 0.07 OUTLIER Glycine 0 CA--C 1.529 0.937 0 N-CA-C 111.033 -0.827 . . . . 72.35 111.033 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . 0.406 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.87 -168.35 23.65 Favored Glycine 0 CA--C 1.53 0.989 0 N-CA-C 110.955 -0.858 . . . . 74.44 110.955 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.617 HG21 ' OD2' ' B' ' 32' ' ' ASP . 15.6 m -126.93 158.02 37.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 65.32 110.372 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.1 mt -102.71 76.36 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.456 1.097 . . . . 72.2 109.28 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 95.6 t -69.0 105.61 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.133 . . . . 73.32 109.305 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.7 t -120.25 133.75 55.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 62.01 108.297 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.454 ' HB3' HD22 ' B' ' 11' ' ' LEU . 63.9 m 63.39 30.94 15.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 65.25 108.295 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.61 22.8 70.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.549 1.156 . . . . 74.41 111.043 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -139.62 123.48 17.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 74.31 110.355 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.617 ' OD2' HG21 ' B' ' 25' ' ' THR . 3.4 m-20 -56.95 114.93 2.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 71.14 109.296 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.422 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -47.92 150.6 1.08 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.579 1.174 . . . . 65.11 111.042 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.544 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.5 m -97.7 161.51 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 72.25 109.351 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.556 ' HZ2' ' C ' ' B' ' 36' ' ' GLN . 0.5 OUTLIER -97.76 147.73 24.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 74.13 109.28 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.556 ' C ' ' HZ2' ' B' ' 35' ' ' LYS . 24.4 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 74.43 110.241 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.242 -0.651 . . . . 74.14 109.242 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -101.51 139.21 37.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.544 1.153 . . . . 75.33 109.331 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 -60.03 141.17 56.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 64.23 110.306 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.95 25.79 51.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.446 1.091 . . . . 74.11 110.966 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -112.88 131.32 55.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 0.805 . . . . 61.13 109.293 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.472 HG23 ' HE2' ' A' ' 17' ' ' LYS . 2.6 t -89.92 154.49 3.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 71.35 109.317 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.559 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 16.4 m-85 -142.2 127.85 19.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 53.31 110.979 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.678 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -122.54 133.83 54.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 62.33 109.254 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 45.8 t -76.41 137.16 39.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.44 108.287 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.773 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.6 mm-40 -94.2 26.89 3.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 75.3 110.298 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.722 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -126.96 -65.19 0.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 74.11 109.263 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 p -90.2 -47.18 7.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.415 1.072 . . . . 71.43 108.283 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.36 24.72 4.02 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.532 1.145 . . . . 74.22 111.022 -179.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.917 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.9 tt0 -69.06 112.48 5.71 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.454 0.738 . . . . 72.21 110.284 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.98 HG12 HD21 ' B' ' 19' ' ' LEU . 3.5 t -102.97 125.73 57.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.483 1.115 . . . . 64.02 109.329 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.474 HG12 HG22 ' B' ' 18' ' ' VAL . 1.4 m -135.41 167.9 24.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 63.14 109.312 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.472 ' HE2' HG23 ' A' ' 6' ' ' VAL . 0.0 OUTLIER -129.82 118.51 21.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 75.33 109.304 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 18.5 t -68.08 124.06 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.161 . . . . 71.34 109.26 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.907 HD12 ' HG3' ' A' ' 20' ' ' GLU . 1.0 OUTLIER -107.41 -37.44 6.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.538 1.149 . . . . 73.51 109.273 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.907 ' HG3' HD12 ' A' ' 19' ' ' LEU . 23.3 mt-10 -134.03 91.35 2.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 74.0 110.333 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 pt-20 -48.32 163.15 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 74.3 110.218 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.44 -104.68 0.78 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.542 1.151 . . . . 60.22 110.994 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -171.56 48.36 0.18 Allowed Glycine 0 CA--C 1.53 1.029 0 N-CA-C 111.044 -0.822 . . . . 64.2 111.044 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -170.89 30.17 Favored Glycine 0 CA--C 1.53 1.003 0 N-CA-C 110.97 -0.852 . . . . 31.22 110.97 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.497 HG21 ' HB2' ' A' ' 32' ' ' ASP . 22.1 m -123.99 144.4 49.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 0.795 . . . . 74.34 110.47 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.417 ' CD2' ' HE1' ' B' ' 33' ' ' MET . 4.1 mt -81.74 79.28 8.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 63.4 109.315 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 52.8 t -72.96 105.99 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 74.33 109.245 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' O ' ' B' ' 25' ' ' THR . 8.8 t -117.07 132.66 56.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 51.23 108.278 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.722 ' HB3' HD22 ' A' ' 11' ' ' LEU . 68.9 m 64.26 30.31 13.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 1.094 . . . . 62.54 108.271 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.81 19.03 71.05 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.521 1.138 . . . . 70.54 111.037 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -133.3 126.92 32.5 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 0.752 . . . . 71.41 110.319 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.497 ' HB2' HG21 ' A' ' 25' ' ' THR . 5.6 p-10 -61.46 107.39 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.417 1.073 . . . . 72.53 109.302 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 144.99 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 71.53 111.067 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.773 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.8 m -88.07 161.08 2.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 72.11 109.306 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.559 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -95.52 148.65 22.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 64.21 109.31 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.469 ' CG ' HG12 ' A' ' 6' ' ' VAL . 15.2 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.13 110.291 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.996 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.24 -0.652 . . . . 74.53 109.24 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.432 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.8 p-10 -126.77 147.0 50.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 72.03 109.332 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -48.92 137.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 73.55 110.35 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.73 22.03 41.09 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.457 1.098 . . . . 60.42 111.018 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.432 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 1.4 m-20 -100.29 166.41 10.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.644 0.849 . . . . 73.32 109.271 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.3 t -130.5 126.72 61.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.35 109.285 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.996 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 14.6 m-85 -115.31 118.37 33.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 74.43 111.043 179.918 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.618 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.57 137.7 51.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 74.22 109.284 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 31.1 t -81.87 139.92 34.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.577 1.173 . . . . 74.24 108.331 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.97 11.84 32.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 74.34 110.283 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.926 HD23 ' SG ' ' B' ' 29' ' ' CYS . 2.9 tp -108.4 -70.64 0.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 70.25 109.236 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.0 p -87.84 -42.75 12.33 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.573 1.17 . . . . 71.25 108.298 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . 0.422 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 113.07 19.91 6.58 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.489 1.118 . . . . 63.05 111.029 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -65.85 113.95 4.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 0.753 . . . . 70.34 110.23 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.804 HG12 HD21 ' A' ' 19' ' ' LEU . 5.4 t -105.11 133.58 48.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 62.14 109.305 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -140.78 142.21 30.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 65.12 109.321 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.77 119.51 36.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.566 1.166 . . . . 72.32 109.229 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.474 HG22 HG12 ' A' ' 16' ' ' VAL . 5.6 t -78.58 120.8 30.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.118 . . . . 64.5 109.301 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.98 HD21 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -100.09 -38.5 8.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 73.44 109.276 -179.919 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -127.46 101.36 6.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 64.42 110.266 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 21.9 pt-20 -49.72 165.85 0.07 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 71.51 110.29 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -163.09 153.65 24.27 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.419 1.074 . . . . 54.13 110.986 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -79.11 60.02 4.25 Favored Glycine 0 CA--C 1.529 0.935 0 N-CA-C 111.034 -0.827 . . . . 55.41 111.034 179.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.5 179.8 34.84 Favored Glycine 0 CA--C 1.531 1.062 0 N-CA-C 111.01 -0.836 . . . . 52.4 111.01 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.43 HG23 ' OD1' ' B' ' 32' ' ' ASP . 3.3 m -121.56 165.12 16.16 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.551 0.795 . . . . 51.33 110.46 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.917 HD21 ' OE1' ' A' ' 14' ' ' GLN . 18.5 mt -107.37 76.93 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 33.33 109.286 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 69.5 t -71.51 105.47 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 73.23 109.287 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.411 ' O ' ' SG ' ' B' ' 29' ' ' CYS . 47.5 t -111.87 130.32 55.86 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.402 1.064 . . . . 70.22 108.295 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.926 ' SG ' HD23 ' B' ' 11' ' ' LEU . 27.7 p 43.76 54.2 5.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 75.42 108.183 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 50.51 45.06 46.63 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.469 1.106 . . . . 62.23 110.985 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -156.72 111.26 2.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 0.756 . . . . 73.32 110.292 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.43 ' OD1' HG23 ' B' ' 25' ' ' THR . 0.9 OUTLIER -63.61 123.44 18.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 70.32 109.281 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.417 ' HE1' ' CD2' ' A' ' 26' ' ' LEU . 6.2 ttm -58.89 150.2 24.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 62.23 110.956 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.434 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 2.2 m -104.32 162.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 75.43 109.297 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.59 147.57 23.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 75.11 109.359 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 15.3 mm-40 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 75.41 110.287 -179.97 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.473 ' HB3' HG21 ' A' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.33 -0.618 . . . . 63.43 109.33 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.7 m120 58.44 98.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 74.34 109.288 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.0 mt-10 -45.09 152.84 0.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 63.4 110.301 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 64.21 38.34 95.79 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.437 1.086 . . . . 35.42 110.992 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.446 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 1.0 OUTLIER -118.71 160.12 22.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.566 0.804 . . . . 72.33 109.253 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.463 HG12 ' HG3' ' A' ' 36' ' ' GLN . 15.6 t -129.46 134.92 62.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 71.33 109.286 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.476 ' CE2' ' NZ ' ' A' ' 35' ' ' LYS . 15.0 m-85 -123.31 122.77 39.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 71.21 110.998 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.576 ' HD3' HG22 ' A' ' 15' ' ' VAL . 7.3 tptp -114.04 134.04 55.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.413 1.071 . . . . 72.24 109.286 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 43.3 t -76.67 148.17 37.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.565 1.165 . . . . 73.31 108.276 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.595 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.2 mm-40 -103.36 29.41 5.64 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.438 1.087 . . . . 42.11 110.352 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.675 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -133.1 -68.12 0.6 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 64.12 109.242 -179.893 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 20.9 p -84.5 -50.0 8.12 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 71.01 108.296 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.465 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 113.18 33.24 2.01 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 65.21 110.951 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.568 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.6 tt0 -78.82 122.36 25.97 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 0.75 . . . . 72.14 110.206 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.79 HG12 HD21 ' B' ' 19' ' ' LEU . 20.5 t -107.93 114.89 47.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.515 1.134 . . . . 73.34 109.331 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.407 HG12 HG22 ' B' ' 18' ' ' VAL . 1.1 m -119.51 150.07 22.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 75.52 109.331 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.436 ' O ' ' HG3' ' A' ' 17' ' ' LYS . 0.0 OUTLIER -114.71 114.46 25.67 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.506 1.129 . . . . 63.41 109.283 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.561 HG22 ' CG1' ' B' ' 16' ' ' VAL . 62.4 t -65.71 120.46 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 74.42 109.325 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.709 HD21 HG12 ' B' ' 15' ' ' VAL . 0.8 OUTLIER -92.93 -38.53 11.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.558 1.161 . . . . 74.53 109.328 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.452 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 11.0 pt-20 -146.86 116.3 7.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.503 1.127 . . . . 75.24 110.325 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.457 ' HA ' ' N ' ' A' ' 1' ' ' ALA . 17.4 tt0 -58.05 156.06 10.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 55.24 110.342 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.445 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . -128.37 -72.53 0.16 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.505 1.128 . . . . 72.52 110.894 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 150.89 52.98 0.01 OUTLIER Glycine 0 CA--C 1.53 1.022 0 N-CA-C 111.068 -0.813 . . . . 54.22 111.068 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.63 -168.77 27.26 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.989 -0.844 . . . . 65.44 110.989 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.404 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.2 m -123.56 164.21 19.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 65.01 110.378 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.8 mt -109.92 77.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 74.13 109.305 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 79.3 t -73.09 106.05 2.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 71.35 109.259 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.412 ' HA ' ' O ' ' B' ' 25' ' ' THR . 13.9 t -119.54 135.44 54.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 63.42 108.325 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.675 ' HB3' HD22 ' A' ' 11' ' ' LEU . 95.0 m 60.04 32.06 20.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 71.25 108.329 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.32 23.78 70.25 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.561 1.163 . . . . 51.14 110.968 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -139.49 124.67 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 73.41 110.241 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -61.76 114.69 3.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 52.41 109.31 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.512 ' HE1' ' CD2' ' B' ' 26' ' ' LEU . 7.9 ttm -45.5 141.86 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 54.44 110.984 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.595 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.1 m -92.57 160.18 2.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.513 1.133 . . . . 75.01 109.251 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.476 ' NZ ' ' CE2' ' A' ' 7' ' ' TYR . 2.2 mttm -88.14 156.99 18.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 64.22 109.283 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.463 ' HG3' HG12 ' A' ' 6' ' ' VAL . 34.7 mm-40 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 64.11 110.301 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.68 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.34 -0.615 . . . . 64.11 109.34 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 21.7 p30 -128.13 152.81 47.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.145 . . . . 72.41 109.264 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 75.3 mt-10 -46.84 157.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 73.33 110.292 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.35 35.73 76.94 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.534 1.146 . . . . 71.13 111.03 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -115.76 165.55 12.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.538 0.787 . . . . 73.42 109.3 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 4.4 t -131.64 132.67 62.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 50.55 109.3 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.68 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 11.4 m-85 -123.83 118.1 26.37 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.541 1.151 . . . . 71.34 111.039 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.832 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -116.89 135.01 54.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 72.04 109.28 179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.451 ' O ' ' CD ' ' B' ' 8' ' ' LYS . 52.4 t -75.84 145.51 40.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 74.14 108.383 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.749 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.5 mm-40 -97.24 32.7 2.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 74.05 110.285 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.888 HD23 ' HB3' ' B' ' 29' ' ' CYS . 10.2 tp -141.79 -80.73 0.23 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 44.34 109.281 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.0 p -66.93 -44.44 80.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 70.44 108.291 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 104.66 29.48 5.29 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.503 1.127 . . . . 54.14 110.999 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.433 ' OE1' ' N ' ' A' ' 1' ' ' ALA . 10.2 tt0 -79.6 115.1 19.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.417 0.716 . . . . 73.33 110.309 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.832 HG22 ' HB2' ' B' ' 8' ' ' LYS . 2.5 t -109.53 126.78 66.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 75.32 109.35 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.561 ' CG1' HG22 ' A' ' 18' ' ' VAL . 2.9 m -132.33 136.08 56.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 61.24 109.26 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 9.2 tmtt? -95.44 113.36 25.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.34 109.318 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.407 HG22 HG12 ' A' ' 16' ' ' VAL . 73.3 t -67.82 122.95 20.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.089 . . . . 70.34 109.291 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.79 HD21 HG12 ' A' ' 15' ' ' VAL . 0.6 OUTLIER -99.87 -39.64 8.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 50.51 109.329 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -124.09 123.44 40.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 1.089 . . . . 63.1 110.238 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.421 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 53.1 tt0 -77.03 147.95 36.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 63.21 110.276 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.421 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -125.14 -83.76 0.55 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.495 1.122 . . . . 73.44 111.027 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.97 45.86 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.05 -0.82 . . . . 53.33 111.05 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -150.91 -167.09 14.29 Favored Glycine 0 CA--C 1.529 0.956 0 N-CA-C 111.054 -0.818 . . . . 51.13 111.054 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.559 HG22 HG23 ' B' ' 27' ' ' VAL . 0.8 OUTLIER -124.2 162.7 23.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 0.771 . . . . 70.24 110.385 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.568 HD21 ' OE1' ' A' ' 14' ' ' GLN . 9.8 mt -106.4 73.12 0.95 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 71.41 109.29 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.559 HG23 HG22 ' B' ' 25' ' ' THR . 62.3 t -66.12 105.03 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 72.23 109.306 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 25' ' ' THR . 25.3 t -119.96 133.25 55.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 74.3 108.363 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.888 ' HB3' HD23 ' B' ' 11' ' ' LEU . 84.8 m 61.73 30.84 18.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.481 1.113 . . . . 32.32 108.359 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.59 23.57 73.79 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.558 1.161 . . . . 62.43 111.0 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -141.19 127.44 19.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 0.806 . . . . 64.23 110.319 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.454 ' OD1' ' C ' ' B' ' 32' ' ' ASP . 19.8 t0 -61.11 111.26 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.137 . . . . 75.33 109.301 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.629 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.1 OUTLIER -41.84 153.3 0.06 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.605 1.191 . . . . 73.42 111.014 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.749 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -99.0 157.97 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 71.54 109.331 179.925 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.53 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -91.85 154.62 18.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 73.22 109.362 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.432 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 19.5 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 75.42 110.287 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.409 ' N ' ' CG ' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.298 -0.63 . . . . 62.44 109.298 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.408 ' O ' ' OD2' ' A' ' 5' ' ' ASP . 3.6 m-20 173.33 114.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 53.24 109.317 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.9 mt-10 -38.45 156.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 74.3 110.335 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.55 38.81 93.66 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.492 1.12 . . . . 52.4 111.017 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.408 ' OD2' ' O ' ' A' ' 2' ' ' ASN . 0.5 OUTLIER -128.83 161.1 30.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.565 0.803 . . . . 63.41 109.338 179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.46 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.2 t -131.9 146.64 33.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 74.21 109.346 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.491 ' CZ ' ' HE2' ' A' ' 35' ' ' LYS . 15.1 m-85 -130.78 123.29 28.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 74.14 110.999 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.449 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -117.04 130.39 56.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 74.4 109.293 -179.948 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 48.0 t -76.01 137.74 40.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 60.24 108.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.684 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.3 mm-40 -94.41 30.11 2.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.584 1.177 . . . . 70.12 110.289 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.723 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -131.82 -65.02 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 60.13 109.326 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.06 -47.18 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 71.53 108.258 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.05 30.71 3.09 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.477 1.111 . . . . 73.13 110.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.1 tt0 -78.47 120.86 23.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 0.818 . . . . 73.44 110.306 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.449 HG22 ' CG ' ' A' ' 8' ' ' LYS . 86.9 t -107.66 120.76 59.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.525 1.141 . . . . 73.1 109.239 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.3 m -129.45 134.42 63.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 71.21 109.298 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.554 ' HB2' HD11 ' B' ' 19' ' ' LEU . 14.1 tmtt? -97.22 121.07 38.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.539 1.149 . . . . 60.34 109.348 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.77 123.82 16.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 65.24 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.5 tp -88.66 -51.41 5.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.418 1.074 . . . . 74.25 109.347 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.507 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 5.3 pt-20 -142.89 115.2 8.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 74.34 110.241 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.409 ' CG ' ' N ' ' A' ' 1' ' ' ALA . 7.0 tm-20 -53.07 147.58 9.34 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.432 1.083 . . . . 72.23 110.27 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -125.65 -60.52 0.16 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.491 1.119 . . . . 73.21 111.024 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 138.62 59.86 0.05 OUTLIER Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.934 -0.866 . . . . 54.44 110.934 179.918 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -167.2 -170.48 32.11 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 111.027 -0.829 . . . . 64.5 111.027 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.484 ' CG2' ' OD1' ' A' ' 32' ' ' ASP . 16.3 m -124.01 168.03 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 0.772 . . . . 63.12 110.429 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.452 ' N ' HG22 ' A' ' 25' ' ' THR . 2.0 mt -116.54 77.32 1.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 72.14 109.271 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 57.5 t -76.23 106.42 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.427 1.079 . . . . 71.42 109.274 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.451 ' HA ' ' O ' ' B' ' 25' ' ' THR . 29.4 t -119.29 137.78 53.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 73.11 108.285 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.723 ' HB3' HD22 ' A' ' 11' ' ' LEU . 64.6 m 64.3 24.32 13.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.133 . . . . 63.45 108.309 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.55 23.93 77.44 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.469 1.106 . . . . 75.01 110.998 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -139.78 128.4 23.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 0.734 . . . . 64.3 110.35 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.484 ' OD1' ' CG2' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.04 112.24 2.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 75.01 109.329 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.437 ' HE3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -45.01 145.36 1.0 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 65.12 110.954 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.684 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.1 m -93.06 159.2 2.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 74.25 109.273 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.491 ' HE2' ' CZ ' ' A' ' 7' ' ' TYR . 12.6 mttt -91.4 150.69 21.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 74.02 109.252 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.46 ' CG ' HG12 ' A' ' 6' ' ' VAL . 13.6 mm-40 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 64.54 110.29 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.863 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.271 -0.641 . . . . 52.44 109.271 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.409 ' O ' ' O ' ' B' ' 3' ' ' GLU . 5.0 m120 44.15 34.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 73.35 109.276 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.426 ' CG ' ' O ' ' B' ' 19' ' ' LEU . 29.1 tt0 59.6 149.61 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 63.11 110.363 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 88.26 -26.47 7.85 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.446 1.091 . . . . 55.13 111.026 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.414 ' CB ' ' HA ' ' B' ' 1' ' ' ALA . 1.5 m-20 -66.81 168.93 8.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 0.779 . . . . 74.21 109.335 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -137.94 143.29 33.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 74.41 109.314 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.521 ' CZ ' ' HD3' ' B' ' 35' ' ' LYS . 13.2 m-85 -124.62 130.22 52.02 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 70.44 111.042 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.741 ' HD3' HG22 ' B' ' 15' ' ' VAL . 10.2 tptp -123.19 133.05 54.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 73.15 109.247 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.421 ' N ' ' HD2' ' B' ' 8' ' ' LYS . 54.1 t -72.89 161.24 30.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 75.13 108.331 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.549 ' HG3' HG11 ' B' ' 34' ' ' VAL . 4.2 mm-40 -112.15 28.94 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.11 . . . . 70.43 110.376 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.792 HD23 ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -141.62 -78.51 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.56 1.163 . . . . 53.01 109.286 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.8 p -67.86 -40.48 83.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 71.24 108.312 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . 0.417 ' HA2' ' CE ' ' B' ' 8' ' ' LYS . . . 95.99 33.14 6.45 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.456 1.098 . . . . 61.02 110.967 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 tt0 -81.49 124.95 29.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 72.12 110.292 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.741 HG22 ' HD3' ' B' ' 8' ' ' LYS . 6.9 t -111.51 128.19 68.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 74.12 109.295 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -132.72 137.24 54.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 53.23 109.262 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.51 ' NZ ' HD23 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -94.4 123.63 37.93 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.532 1.145 . . . . 64.31 109.286 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.863 HG11 ' HB1' ' B' ' 1' ' ' ALA . 41.8 t -72.0 121.11 21.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 74.34 109.28 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.554 HD11 ' HB2' ' A' ' 17' ' ' LYS . 66.2 mt -92.62 -46.42 7.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 72.25 109.24 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -141.76 103.34 4.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.079 . . . . 73.23 110.371 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.511 ' HG3' ' HB3' ' B' ' 1' ' ' ALA . 53.8 tt0 -56.55 154.62 8.41 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.125 . . . . 71.15 110.321 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -122.6 -96.54 1.32 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.447 1.092 . . . . 61.43 111.038 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -175.78 52.86 0.12 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.051 -0.82 . . . . 52.31 111.051 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.99 -165.42 22.26 Favored Glycine 0 CA--C 1.529 0.958 0 N-CA-C 110.976 -0.85 . . . . 70.14 110.976 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.602 HG21 ' HB3' ' B' ' 32' ' ' ASP . 15.1 m -125.13 157.74 35.62 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 0.756 . . . . 74.11 110.426 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.4 mt -97.18 75.05 2.57 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 62.21 109.327 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 86.6 t -64.72 105.61 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 53.23 109.341 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.412 ' SG ' ' O ' ' A' ' 25' ' ' THR . 29.6 t -120.22 129.84 54.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 73.42 108.276 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.792 ' HB3' HD23 ' B' ' 11' ' ' LEU . 64.0 m 62.49 32.7 16.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 73.11 108.347 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.66 21.1 70.7 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.474 1.109 . . . . 73.31 111.003 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -139.5 122.95 17.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 75.01 110.341 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.602 ' HB3' HG21 ' B' ' 25' ' ' THR . 0.9 OUTLIER -58.24 112.71 1.64 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 73.53 109.403 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.409 ' HG2' ' N ' ' B' ' 8' ' ' LYS . 8.9 ttm -43.64 140.69 1.72 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 55.12 110.986 -179.93 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.549 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -85.25 159.58 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 62.34 109.307 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.521 ' HD3' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -95.35 149.18 21.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 74.4 109.3 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.442 ' NE2' HG23 ' B' ' 34' ' ' VAL . 24.5 mm-40 . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.399 1.062 . . . . 61.41 110.251 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.802 ' HB1' ' HE3' ' A' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.28 -0.637 . . . . 61.33 109.28 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.411 ' O ' ' C ' ' A' ' 3' ' ' GLU . 2.0 m120 41.14 90.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.423 1.077 . . . . 71.34 109.22 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.411 ' C ' ' O ' ' A' ' 2' ' ' ASN . 48.9 mt-10 -37.93 151.84 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.426 1.079 . . . . 72.1 110.365 179.906 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 85.94 27.42 31.57 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.436 1.085 . . . . 70.43 111.061 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.21 177.64 4.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 73.11 109.249 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.7 t -138.64 146.44 26.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 52.11 109.273 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.659 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 12.7 m-85 -127.95 121.01 28.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 73.14 111.036 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.435 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.11 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 45.4 109.257 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 49.0 t -78.79 128.73 33.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 54.21 108.345 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.634 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.0 OUTLIER -88.84 38.92 0.9 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 73.15 110.294 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.821 HD13 ' HB3' ' A' ' 29' ' ' CYS . 5.2 mt -140.76 -62.22 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 73.45 109.338 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 24.9 p -92.2 -49.04 6.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.466 1.104 . . . . 62.33 108.264 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.31 31.72 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.433 1.083 . . . . 53.44 111.067 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -80.25 115.0 19.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 72.15 110.254 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.435 HG22 ' CG ' ' A' ' 8' ' ' LYS . 5.3 t -108.32 126.79 65.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 73.15 109.314 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.0 m -131.41 154.58 40.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.161 . . . . 75.01 109.255 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.49 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -107.92 122.93 47.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 72.34 109.356 179.917 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 84.1 t -72.54 118.75 18.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 64.32 109.325 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.49 HD12 ' O ' ' A' ' 17' ' ' LYS . 2.2 mp -98.16 -50.83 4.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 74.22 109.279 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.408 ' O ' ' HA ' ' B' ' 14' ' ' GLN . 14.2 tt0 -127.77 102.44 6.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 74.25 110.309 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.416 ' HB2' ' N ' ' A' ' 1' ' ' ALA . 0.5 OUTLIER -51.28 158.44 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 63.44 110.264 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.44 -63.21 0.09 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.574 1.171 . . . . 63.32 110.999 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 140.93 -11.91 2.86 Favored Glycine 0 CA--C 1.531 1.064 0 N-CA-C 110.999 -0.84 . . . . 72.24 110.999 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.53 -167.22 40.58 Favored Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.999 -0.84 . . . . 55.12 110.999 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.2 m -129.04 146.22 51.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.557 0.798 . . . . 74.32 110.427 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -87.51 93.09 9.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 72.01 109.261 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.422 ' HA ' ' O ' ' A' ' 31' ' ' GLU . 54.1 t -83.45 107.34 14.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 64.15 109.368 179.879 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 25' ' ' THR . 24.8 t -124.19 137.56 54.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.108 . . . . 65.11 108.334 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.821 ' HB3' HD13 ' A' ' 11' ' ' LEU . 55.8 m 65.4 14.16 9.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 74.3 108.273 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 84.75 5.45 86.45 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.127 . . . . 51.34 111.055 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.422 ' O ' ' HA ' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -115.59 163.07 16.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 74.44 110.263 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.36 109.42 20.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.14 . . . . 63.45 109.313 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.4 ttm -44.43 149.58 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 54.41 111.028 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.634 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -102.54 158.52 4.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.481 1.113 . . . . 42.45 109.291 -179.96 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.802 ' HE3' ' HB1' ' A' ' 1' ' ' ALA . 0.0 OUTLIER -90.49 152.26 21.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.23 109.267 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 24.7 mm-40 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 72.24 110.275 -179.946 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.291 -0.633 . . . . 61.33 109.291 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 37.9 m-20 69.41 129.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 74.31 109.298 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.8 mt-10 -57.84 156.45 8.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 74.4 110.294 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.73 40.01 65.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.127 . . . . 71.53 111.004 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -124.95 166.27 16.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 0.778 . . . . 73.23 109.287 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.46 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 2.9 t -132.1 144.45 37.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.572 1.17 . . . . 63.12 109.326 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.605 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 11.4 m-85 -130.64 124.84 32.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 74.04 111.071 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.502 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -122.23 131.29 53.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.615 1.197 . . . . 71.32 109.299 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 41.8 t -72.55 138.19 46.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 44.41 108.299 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.772 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.2 mm-40 -89.86 35.82 0.85 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 72.02 110.286 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.881 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.8 tp -145.26 -78.73 0.19 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 70.13 109.254 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.1 p -71.3 -39.49 71.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 73.12 108.247 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.99 31.05 6.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.529 1.143 . . . . 73.25 110.998 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.421 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 7.9 tt0 -74.08 115.04 13.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.51 0.771 . . . . 71.21 110.351 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.502 HG22 ' HB2' ' B' ' 8' ' ' LYS . 79.7 t -102.31 131.54 50.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 61.43 109.271 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -145.73 136.01 18.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 73.13 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.407 ' HB3' HD11 ' A' ' 19' ' ' LEU . 4.4 tmtm? -95.64 121.42 37.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.503 1.127 . . . . 62.32 109.315 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.45 HG23 ' HD2' ' B' ' 7' ' ' TYR . 40.6 t -65.84 119.99 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 63.21 109.271 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mt -85.98 -57.16 3.14 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.538 1.149 . . . . 73.42 109.334 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.497 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -134.36 117.53 16.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 61.13 110.292 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -51.03 164.45 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 74.24 110.255 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.53 -87.83 0.25 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 55.14 110.991 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 168.27 47.74 0.03 OUTLIER Glycine 0 CA--C 1.529 0.966 0 N-CA-C 111.013 -0.835 . . . . 54.1 111.013 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.02 -165.22 26.05 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.983 -0.847 . . . . 51.32 110.983 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.424 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 4.9 m -127.6 155.95 43.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 0.776 . . . . 75.01 110.401 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -96.24 80.88 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 62.41 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 94.1 t -74.95 105.75 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 73.12 109.351 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' A' ' 25' ' ' THR . 14.0 t -112.22 131.79 55.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 73.12 108.309 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.881 ' HB3' HD23 ' B' ' 11' ' ' LEU . 98.6 m 64.49 27.39 13.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 73.33 108.298 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 21.12 78.46 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.528 1.142 . . . . 71.44 111.02 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -134.28 124.62 26.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 0.782 . . . . 62.41 110.252 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.5 110.03 1.02 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 62.35 109.302 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.4 ttm -42.79 144.73 0.53 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 64.22 110.983 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.772 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.61 158.05 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.449 1.093 . . . . 75.13 109.332 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.605 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -89.8 151.6 21.71 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 71.01 109.279 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.46 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 17.6 mm-40 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 73.1 110.248 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.421 ' HB1' ' HZ3' ' A' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.281 -0.637 . . . . 63.02 109.281 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.403 ' CG ' ' O ' ' A' ' 1' ' ' ALA . 27.3 m-20 -176.14 116.81 0.13 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 63.24 109.278 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -43.44 152.71 0.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 71.42 110.321 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 70.87 34.66 65.73 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.509 1.131 . . . . 74.25 111.065 -179.881 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.64 163.01 19.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.481 0.754 . . . . 73.34 109.27 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.498 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -129.85 138.53 53.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 74.11 109.347 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.501 ' CZ ' ' HD3' ' A' ' 35' ' ' LYS . 14.3 m-85 -127.0 123.2 36.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 74.32 110.939 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.523 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -118.65 135.48 54.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.1 . . . . 62.42 109.394 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.6 t -80.22 142.33 34.75 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.465 1.103 . . . . 71.34 108.327 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.559 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.2 mm-40 -99.28 32.68 2.65 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 70.13 110.287 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.602 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.46 -67.05 0.55 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 62.23 109.302 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.8 p -86.01 -49.38 7.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 74.02 108.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.92 29.43 2.6 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.488 1.117 . . . . 63.24 111.05 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.887 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.6 tt0 -75.18 117.11 16.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 0.782 . . . . 71.11 110.281 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.523 HG22 ' CG ' ' A' ' 8' ' ' LYS . 77.5 t -108.33 110.71 33.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 62.34 109.263 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.54 HG11 ' OE1' ' A' ' 14' ' ' GLN . 1.5 m -121.94 135.51 61.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 54.55 109.281 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -98.85 120.98 40.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 72.5 109.367 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.402 HG23 ' HD2' ' A' ' 7' ' ' TYR . 78.5 t -70.62 124.34 26.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 73.52 109.338 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.404 ' CD2' ' HB2' ' B' ' 17' ' ' LYS . 1.0 OUTLIER -107.03 -36.77 6.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 70.32 109.256 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -126.62 92.01 3.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 64.13 110.342 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -54.63 156.74 3.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 64.11 110.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -135.93 -94.13 0.41 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.498 1.124 . . . . 73.14 111.033 179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 173.14 48.28 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.024 -0.831 . . . . 53.31 111.024 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . 0.424 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.96 -179.19 29.13 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.035 -0.826 . . . . 44.32 111.035 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.799 HG23 HG23 ' A' ' 27' ' ' VAL . 4.1 t -112.5 166.17 11.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 0.789 . . . . 74.41 110.451 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.408 HD12 ' CG ' ' A' ' 7' ' ' TYR . 8.5 mt -111.41 73.03 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 64.12 109.29 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.799 HG23 HG23 ' A' ' 25' ' ' THR . 84.6 t -68.94 106.62 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 74.42 109.241 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.418 ' SG ' ' O ' ' B' ' 25' ' ' THR . 12.7 t -121.1 137.36 54.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 74.15 108.323 179.9 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.602 ' HB3' HD22 ' A' ' 11' ' ' LEU . 69.4 m 61.32 24.69 14.76 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.356 1.035 . . . . 64.13 108.266 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.77 25.59 73.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 75.34 110.999 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.28 127.67 19.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 61.42 110.29 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.407 ' OD1' ' OG1' ' A' ' 25' ' ' THR . 0.1 OUTLIER -62.09 113.94 3.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 73.25 109.296 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -47.21 141.99 4.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 72.12 111.009 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.559 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -90.98 157.61 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 71.32 109.316 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.501 ' HD3' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -90.65 153.82 20.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 60.54 109.362 179.915 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.498 ' CG ' HG12 ' A' ' 6' ' ' VAL . 18.2 mm-40 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 73.41 110.352 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.343 -0.614 . . . . 74.13 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 m120 69.24 129.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.412 1.07 . . . . 74.15 109.295 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -56.78 160.9 3.13 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 51.52 110.341 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.84 39.05 89.82 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.525 1.141 . . . . 51.32 111.002 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -124.73 170.11 11.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 0.776 . . . . 75.2 109.322 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.7 t -135.08 145.89 31.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.562 1.163 . . . . 73.44 109.33 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.672 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 10.0 m-85 -129.57 123.44 31.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 72.13 111.044 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.463 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.5 OUTLIER -116.46 130.85 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 73.51 109.289 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 54.0 t -73.95 153.19 39.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 62.42 108.3 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.432 ' HG3' HG11 ' B' ' 34' ' ' VAL . 7.6 mm-40 -106.56 32.99 4.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 53.21 110.308 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.491 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -139.85 -70.18 0.4 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.466 1.104 . . . . 75.33 109.241 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.2 p -81.07 -46.56 14.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.148 . . . . 74.22 108.357 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.62 33.01 3.44 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.528 1.143 . . . . 54.51 111.013 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.9 tt0 -79.01 129.07 34.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 61.41 110.329 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.463 HG22 ' HB2' ' B' ' 8' ' ' LYS . 81.7 t -114.16 122.78 68.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 74.43 109.32 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.519 HG21 HG21 ' A' ' 16' ' ' VAL . 1.5 m -129.56 136.71 58.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 53.31 109.322 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CD ' HD22 ' B' ' 19' ' ' LEU . 2.5 tmtt? -93.9 121.49 35.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 73.43 109.291 -179.881 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.2 t -70.41 109.65 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 71.51 109.298 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.472 HD22 ' CD ' ' B' ' 17' ' ' LYS . 2.1 mm? -80.32 -55.58 4.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.429 1.081 . . . . 73.42 109.303 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -128.16 108.62 10.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 73.21 110.242 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -61.81 163.86 6.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 75.14 110.237 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.11 -82.6 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.514 1.134 . . . . 44.22 110.996 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 163.27 56.6 0.02 OUTLIER Glycine 0 CA--C 1.531 1.076 0 N-CA-C 110.986 -0.846 . . . . 72.43 110.986 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -155.55 -169.18 19.65 Favored Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.027 -0.829 . . . . 45.52 111.027 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.418 ' O ' ' SG ' ' A' ' 28' ' ' CYS . 1.5 m -125.94 158.64 34.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 0.79 . . . . 73.4 110.436 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.887 HD21 ' OE1' ' A' ' 14' ' ' GLN . 10.3 mt -105.31 76.57 1.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 72.23 109.306 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 51.0 t -70.01 105.69 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 72.45 109.335 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.424 ' SG ' ' HA3' ' A' ' 24' ' ' GLY . 10.8 t -119.13 137.0 53.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 71.1 108.346 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.491 ' CB ' HD13 ' B' ' 11' ' ' LEU . 80.2 m 60.71 26.76 16.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 70.22 108.356 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.17 26.98 73.51 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.424 1.078 . . . . 33.4 111.018 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 32.6 tt0 -142.99 128.88 19.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.424 0.72 . . . . 75.12 110.337 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.46 117.22 5.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 52.3 109.318 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.418 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.06 149.97 6.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 75.24 110.99 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.432 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -98.75 160.88 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 72.14 109.318 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.672 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.2 OUTLIER -95.28 150.49 20.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.123 . . . . 64.2 109.299 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.404 ' NE2' HG23 ' B' ' 34' ' ' VAL . 27.9 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 74.22 110.248 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.545 ' HB2' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.35 -0.611 . . . . 64.45 109.35 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -121.9 149.09 43.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 61.21 109.268 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -48.29 157.92 0.29 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.423 1.077 . . . . 64.32 110.301 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.415 ' HA2' ' NZ ' ' A' ' 17' ' ' LYS . . . 68.55 37.27 85.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.512 1.132 . . . . 54.1 110.999 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -123.42 167.25 14.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 0.786 . . . . 73.1 109.29 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.44 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.5 t -131.81 148.66 32.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 65.42 109.265 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.545 ' OH ' ' HB2' ' A' ' 1' ' ' ALA . 7.0 m-85 -132.71 126.15 31.86 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.567 1.167 . . . . 72.55 111.045 179.917 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.643 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -118.17 134.06 55.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 73.21 109.354 180.0 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.5 t -80.54 141.86 34.7 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 73.21 108.251 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -99.42 34.83 2.09 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.423 1.077 . . . . 71.42 110.328 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.572 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.52 -63.34 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 63.45 109.266 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 19.2 p -91.12 -48.39 6.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.127 . . . . 74.4 108.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 114.11 27.8 3.31 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.504 1.128 . . . . 61.53 111.007 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -72.74 122.09 20.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 0.779 . . . . 74.22 110.298 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.464 HG22 ' CD ' ' A' ' 8' ' ' LYS . 87.9 t -111.58 112.73 41.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 65.34 109.339 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -121.47 147.7 25.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 72.14 109.328 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.71 ' HB3' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -107.34 124.9 50.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.522 1.139 . . . . 74.44 109.326 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.411 ' N ' ' HD3' ' A' ' 17' ' ' LYS . 95.2 t -72.0 118.52 17.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 74.23 109.271 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.5 tp -92.61 -53.33 4.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 61.22 109.333 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -125.1 90.37 3.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 72.1 110.296 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -44.61 163.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 74.41 110.273 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.31 -121.83 1.71 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.44 1.088 . . . . 53.34 110.934 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -153.37 50.23 0.5 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.006 -0.838 . . . . 74.55 111.006 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -160.34 -177.59 33.57 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.973 -0.851 . . . . 75.41 110.973 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.449 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -117.03 173.2 6.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 0.76 . . . . 73.4 110.367 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 mt -114.66 78.8 1.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.404 1.065 . . . . 75.15 109.318 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.449 HG23 ' CG2' ' A' ' 25' ' ' THR . 44.2 t -71.89 105.19 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.333 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.402 ' SG ' ' O ' ' B' ' 25' ' ' THR . 19.6 t -117.87 136.15 53.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.165 . . . . 72.33 108.29 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.572 ' HB3' HD22 ' A' ' 11' ' ' LEU . 59.9 m 65.21 23.02 12.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 75.13 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 73.61 22.28 78.58 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.413 1.07 . . . . 54.54 111.026 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -138.63 128.43 25.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 0.77 . . . . 72.24 110.275 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.54 114.72 2.86 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 64.1 109.292 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 9.8 ttm -49.32 150.93 1.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 72.45 110.976 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.643 HG22 ' O ' ' A' ' 8' ' ' LYS . 2.8 m -98.59 164.4 2.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 65.31 109.321 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.418 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -95.99 151.72 19.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 73.41 109.254 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.44 ' CG ' HG12 ' A' ' 6' ' ' VAL . 23.3 mm-40 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.571 1.169 . . . . 71.24 110.257 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.435 ' C ' ' CG ' ' B' ' 2' ' ' ASN . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.286 -0.635 . . . . 65.02 109.286 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.435 ' CG ' ' C ' ' B' ' 1' ' ' ALA . 0.7 OUTLIER 43.37 93.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 74.05 109.267 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 42.8 mt-10 -38.51 157.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 73.33 110.351 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.94 39.37 38.53 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.507 1.129 . . . . 70.44 110.991 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.408 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.4 OUTLIER -126.29 164.39 21.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 0.779 . . . . 72.34 109.348 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.7 t -131.22 143.61 40.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 65.33 109.299 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.432 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 13.9 m-85 -127.2 126.85 43.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 63.54 110.968 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.471 ' HD3' ' CG2' ' B' ' 15' ' ' VAL . 4.7 tptm -119.66 131.9 55.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 74.52 109.282 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 46.6 t -76.25 149.45 37.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 74.42 108.326 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.519 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.1 mm-40 -105.3 31.74 4.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.122 . . . . 74.4 110.318 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.43 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.95 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 74.43 109.316 179.933 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 13.9 p -88.8 -46.51 8.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.088 . . . . 74.51 108.249 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . 0.426 ' CA ' ' HE3' ' B' ' 8' ' ' LYS . . . 110.4 28.5 4.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.499 1.124 . . . . 71.11 110.946 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 1.8 tt0 -69.45 123.98 22.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 0.757 . . . . 62.43 110.295 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.471 ' CG2' ' HD3' ' B' ' 8' ' ' LYS . 76.4 t -110.82 117.42 54.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 74.44 109.346 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 m -127.46 151.86 34.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.427 1.08 . . . . 71.24 109.34 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.4 ' HD2' ' O ' ' B' ' 18' ' ' VAL . 0.0 OUTLIER -111.72 124.23 51.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.162 . . . . 73.44 109.256 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.4 ' O ' ' HD2' ' B' ' 17' ' ' LYS . 92.5 t -70.14 115.92 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.159 . . . . 43.23 109.298 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.71 HD11 ' HB3' ' A' ' 17' ' ' LYS . 39.7 mt -91.22 -55.43 3.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.483 1.114 . . . . 73.21 109.261 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -122.07 103.88 9.11 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.503 1.127 . . . . 63.15 110.2 -179.907 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.426 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 6.2 pt-20 -52.63 158.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 54.51 110.304 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -138.97 -124.4 2.2 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.417 1.073 . . . . 23.23 111.0 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -154.34 44.45 0.57 Allowed Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.028 -0.829 . . . . 65.3 111.028 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.49 -175.88 28.92 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.032 -0.827 . . . . 74.43 111.032 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.572 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -117.49 172.27 7.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 0.765 . . . . 75.21 110.381 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.412 ' N ' HG23 ' B' ' 25' ' ' THR . 3.2 mt -110.97 77.74 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 74.13 109.323 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.582 HG22 ' OD1' ' B' ' 32' ' ' ASP . 73.8 t -70.86 105.72 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.597 1.186 . . . . 75.03 109.327 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.408 ' SG ' ' O ' ' A' ' 25' ' ' THR . 24.0 t -118.01 135.94 53.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 75.01 108.246 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.43 ' CB ' HD13 ' B' ' 11' ' ' LEU . 68.7 m 62.42 26.71 15.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.445 1.091 . . . . 64.32 108.256 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.96 26.23 74.59 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.501 1.126 . . . . 73.4 111.06 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -141.58 124.01 15.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 0.761 . . . . 73.12 110.226 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.582 ' OD1' HG22 ' B' ' 27' ' ' VAL . 1.9 m-20 -58.14 110.64 0.98 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 75.25 109.299 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.426 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -46.01 147.05 1.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 75.43 110.992 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.519 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.2 m -94.65 160.48 2.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.57 1.168 . . . . 63.23 109.235 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.452 ' NZ ' ' C ' ' B' ' 36' ' ' GLN . 0.1 OUTLIER -95.46 148.89 21.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 74.42 109.317 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.452 ' C ' ' NZ ' ' B' ' 35' ' ' LYS . 17.9 mm-40 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.546 1.154 . . . . 74.2 110.316 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.406 ' O ' ' CB ' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.337 -0.616 . . . . 62.42 109.337 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 9.9 m-20 -93.47 135.9 34.27 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 63.14 109.316 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.9 mt-10 -50.77 161.74 0.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 73.41 110.279 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.95 35.88 80.16 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.543 1.152 . . . . 72.23 110.982 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -123.44 170.55 10.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.567 0.804 . . . . 64.52 109.355 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.446 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -134.21 145.48 32.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 73.21 109.249 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.481 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 9.0 m-85 -129.26 123.38 31.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.123 . . . . 75.4 111.063 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.676 ' HB2' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -116.4 132.04 56.78 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.532 1.145 . . . . 70.23 109.355 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.7 t -75.99 134.48 40.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 70.1 108.346 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.73 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.8 mm-40 -91.3 35.03 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 72.44 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.45 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.67 -61.84 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 72.21 109.283 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.1 p -93.2 -45.89 7.65 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 53.45 108.264 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.14 23.09 5.36 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.474 1.109 . . . . 54.54 111.013 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.46 ' OE1' HD21 ' B' ' 26' ' ' LEU . 6.2 tt0 -68.59 111.64 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.365 0.685 . . . . 75.14 110.377 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.676 HG22 ' HB2' ' A' ' 8' ' ' LYS . 89.3 t -105.82 118.94 54.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 72.45 109.313 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.9 m -125.14 156.85 34.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 71.51 109.3 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.711 ' CB ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -111.02 122.48 48.0 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 74.44 109.334 -179.94 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.527 ' HA ' HG12 ' B' ' 16' ' ' VAL . 53.5 t -68.82 111.98 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 74.54 109.29 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.472 ' CD1' ' CB ' ' B' ' 17' ' ' LYS . 1.1 mp -80.82 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 63.34 109.287 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.529 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.2 pt-20 -130.21 113.65 14.71 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.404 1.065 . . . . 75.14 110.257 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.406 ' CB ' ' O ' ' A' ' 1' ' ' ALA . 4.8 pt-20 -51.91 165.07 0.22 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.483 1.114 . . . . 64.21 110.312 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.42 -64.51 0.03 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.613 1.196 . . . . 52.32 110.905 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 141.52 56.72 0.03 OUTLIER Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.966 -0.854 . . . . 42.5 110.966 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.62 -172.31 31.94 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.965 -0.854 . . . . 54.42 110.965 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.471 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 2.7 m -125.49 154.4 42.12 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 0.784 . . . . 71.25 110.42 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.2 mt -99.44 79.01 2.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.429 1.081 . . . . 53.44 109.297 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 94.7 t -72.68 105.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 73.15 109.271 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.426 ' HA ' ' O ' ' B' ' 25' ' ' THR . 11.6 t -118.56 134.87 54.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 53.2 108.279 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.45 ' HB3' HD22 ' A' ' 11' ' ' LEU . 68.9 m 62.83 31.6 16.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 72.4 108.264 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.54 21.61 68.97 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.128 . . . . 23.32 110.98 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -136.18 126.85 27.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 0.732 . . . . 71.31 110.279 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -61.15 112.76 2.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.088 . . . . 74.31 109.319 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.3 ttm -44.12 145.93 0.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 75.31 110.988 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.73 HG11 ' HG3' ' A' ' 10' ' ' GLU . 2.5 m -94.96 163.68 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 70.45 109.264 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -92.76 151.83 19.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 52.45 109.333 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.446 ' CG ' HG12 ' A' ' 6' ' ' VAL . 16.4 mm-40 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 61.21 110.329 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.516 ' HB1' ' HZ3' ' B' ' 35' ' ' LYS . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.309 -0.626 . . . . 72.01 109.309 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.413 ' ND2' ' OD1' ' B' ' 5' ' ' ASP . 7.3 p-10 168.37 125.56 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 73.43 109.289 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -48.7 159.72 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 65.35 110.342 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.57 40.79 96.24 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.498 1.124 . . . . 62.31 110.93 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.413 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.8 OUTLIER -129.48 164.33 23.95 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 0.773 . . . . 73.24 109.301 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.3 t -134.76 139.07 48.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.589 1.18 . . . . 74.0 109.32 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.575 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 13.2 m-85 -123.83 123.74 41.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.425 1.078 . . . . 74.53 111.002 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.534 ' CG ' HG22 ' B' ' 15' ' ' VAL . 0.3 OUTLIER -119.06 133.77 55.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 75.32 109.35 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.7 t -77.21 142.24 39.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 72.11 108.274 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.635 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.6 mm-40 -93.13 32.96 1.23 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 72.32 110.34 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.896 HD23 ' HB3' ' B' ' 29' ' ' CYS . 7.8 tp -142.72 -80.63 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 60.31 109.247 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 19.3 p -67.67 -40.94 84.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.455 1.097 . . . . 64.2 108.36 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.78 30.73 6.65 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.478 1.111 . . . . 71.12 111.042 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.426 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 9.0 tt0 -77.29 118.38 19.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 70.35 110.287 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.534 HG22 ' CG ' ' B' ' 8' ' ' LYS . 41.9 t -109.37 124.8 66.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 64.43 109.329 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.527 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.4 m -134.23 137.93 50.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.142 . . . . 71.24 109.338 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.472 ' CB ' ' CD1' ' A' ' 19' ' ' LEU . 11.7 tmtt? -96.11 121.43 37.87 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 73.45 109.257 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 72.1 t -67.73 121.75 17.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.54 1.15 . . . . 70.2 109.292 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.711 HD11 ' CB ' ' A' ' 17' ' ' LYS . 5.6 mt -93.4 -53.86 3.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.33 109.338 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 -123.5 116.14 22.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 74.1 110.3 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.432 ' HG3' ' N ' ' B' ' 1' ' ' ALA . 41.8 tt0 -64.03 154.87 32.92 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 75.41 110.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.422 ' N ' ' CG ' ' B' ' 21' ' ' GLU . . . -131.79 -98.01 0.73 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.632 1.207 . . . . 64.4 110.952 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 175.79 46.55 0.06 OUTLIER Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.025 -0.83 . . . . 71.22 111.025 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -154.92 -164.72 13.25 Favored Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.027 -0.829 . . . . 53.32 111.027 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.448 ' CG2' ' N ' ' B' ' 26' ' ' LEU . 0.9 OUTLIER -129.03 164.99 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.788 . . . . 52.14 110.365 -179.927 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.46 HD21 ' OE1' ' A' ' 14' ' ' GLN . 6.5 mt -105.61 78.6 1.37 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 73.12 109.31 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 92.9 t -70.95 104.92 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 74.23 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.471 ' HA ' ' O ' ' A' ' 25' ' ' THR . 15.8 t -117.54 135.23 54.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.09 . . . . 64.51 108.289 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.896 ' HB3' HD23 ' B' ' 11' ' ' LEU . 89.4 m 59.8 35.43 22.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 65.3 108.352 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 62.05 21.83 61.93 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.533 1.146 . . . . 62.0 111.033 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -137.27 125.41 23.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 0.779 . . . . 71.33 110.252 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.33 115.47 3.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 73.44 109.301 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.427 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -49.26 151.8 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.43 1.082 . . . . 62.22 110.996 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.635 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -99.23 160.98 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 34.1 109.313 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.575 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -96.49 150.97 20.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 62.23 109.215 -179.928 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 21.1 mm-40 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 72.22 110.309 179.973 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.307 -0.627 . . . . 55.23 109.307 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -116.97 135.9 53.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 73.22 109.311 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -52.42 163.77 0.39 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.556 1.16 . . . . 74.2 110.269 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 62.11 35.65 91.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.518 1.136 . . . . 71.44 110.966 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -121.05 169.16 10.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 0.772 . . . . 74.24 109.279 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -132.3 146.64 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 70.11 109.287 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CE2' ' HE2' ' A' ' 35' ' ' LYS . 13.1 m-85 -128.21 126.3 40.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 74.2 110.99 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.499 ' HZ2' ' HA2' ' A' ' 13' ' ' GLY . 0.8 OUTLIER -116.1 133.02 56.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 74.31 109.232 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.4 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 36.7 t -76.2 148.5 37.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.14 . . . . 72.04 108.325 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.466 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.4 mm-40 -100.13 30.82 3.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 73.14 110.358 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.759 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -135.53 -70.56 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.155 . . . . 63.23 109.293 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.48 ' CB ' ' O ' ' B' ' 22' ' ' GLY . 8.3 p -85.11 -48.14 9.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 63.54 108.297 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.499 ' HA2' ' HZ2' ' A' ' 8' ' ' LYS . . . 114.15 24.65 4.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 75.33 111.04 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.759 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.3 tt0 -63.72 124.31 21.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 70.44 110.29 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.465 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.4 t -111.73 119.46 59.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 73.51 109.308 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.505 HG11 ' OE1' ' A' ' 14' ' ' GLN . 2.1 m -130.47 134.79 61.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 75.34 109.282 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.896 ' HB2' HD11 ' B' ' 19' ' ' LEU . 10.4 tmtt? -97.51 120.62 38.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.123 . . . . 75.22 109.287 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.484 HG22 ' CG1' ' B' ' 16' ' ' VAL . 71.1 t -70.49 124.16 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 74.55 109.317 179.921 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.598 HD23 ' HA ' ' B' ' 16' ' ' VAL . 0.5 OUTLIER -96.46 -39.81 9.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 70.1 109.263 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 9.5 pt-20 -148.73 98.9 2.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.576 1.173 . . . . 42.22 110.306 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -49.35 165.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 75.11 110.278 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.26 -70.59 0.1 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.508 1.13 . . . . 32.32 111.009 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.39 53.5 0.01 OUTLIER Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.011 -0.836 . . . . 33.42 111.011 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -166.16 -167.97 27.62 Favored Glycine 0 CA--C 1.531 1.032 0 N-CA-C 110.998 -0.841 . . . . 52.23 110.998 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.432 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.8 m -123.66 159.53 29.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 0.779 . . . . 72.34 110.415 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 4.3 mt -103.59 77.92 1.53 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 62.21 109.278 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 55.2 t -70.59 106.66 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 72.43 109.333 179.926 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.414 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 14.4 t -117.43 136.92 52.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 64.21 108.285 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.759 ' HB3' HD13 ' A' ' 11' ' ' LEU . 65.4 m 59.03 30.42 20.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 64.2 108.282 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.31 31.18 78.24 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.495 1.122 . . . . 74.34 111.014 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -146.98 123.72 11.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.578 0.811 . . . . 64.23 110.252 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.11 116.63 3.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 73.13 109.299 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.419 ' HG2' ' HB3' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -52.08 143.34 14.26 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 1.124 . . . . 75.11 110.995 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.466 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -92.48 161.26 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 75.23 109.259 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.57 ' HE2' ' CE2' ' A' ' 7' ' ' TYR . 8.2 mttt -94.54 153.18 18.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 41.11 109.321 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.4 mm-40 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 74.24 110.284 -179.985 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.667 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.258 -0.645 . . . . 74.4 109.258 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 16.6 m-20 -127.53 146.53 50.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 74.53 109.32 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 48.7 mt-10 -51.72 155.86 1.55 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 70.23 110.272 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.405 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 62.68 36.27 93.04 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.495 1.122 . . . . 70.24 111.045 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -108.55 178.39 4.5 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 73.23 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.9 t -137.63 137.19 45.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 65.11 109.288 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.667 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 7.2 m-85 -125.81 122.6 36.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 72.32 110.96 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.43 ' C ' ' HG3' ' B' ' 33' ' ' MET . 0.0 OUTLIER -116.46 132.87 56.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 73.03 109.352 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.5 t -75.15 153.62 38.12 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.492 1.12 . . . . 72.35 108.366 179.916 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.486 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.0 mm-40 -107.38 33.28 4.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 71.14 110.26 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.423 HD13 ' CB ' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -140.58 -71.09 0.37 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.107 . . . . 72.22 109.316 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 17.9 p -78.83 -50.05 11.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 64.33 108.287 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.91 33.21 2.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.535 1.147 . . . . 71.34 111.027 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -81.27 125.35 30.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.5 0.764 . . . . 74.45 110.273 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.515 ' HB ' ' CG ' ' A' ' 20' ' ' GLU . 2.2 t -113.57 124.61 70.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 72.44 109.329 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.598 ' HA ' HD23 ' A' ' 19' ' ' LEU . 2.3 m -133.18 135.98 55.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.122 . . . . 63.24 109.301 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.405 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 0.0 OUTLIER -92.28 121.4 33.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 55.0 109.266 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.423 HG23 ' HD2' ' B' ' 7' ' ' TYR . 38.0 t -71.95 121.11 21.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 60.35 109.354 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.896 HD11 ' HB2' ' A' ' 17' ' ' LYS . 4.7 mt -94.82 -50.43 5.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.148 . . . . 62.02 109.278 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -125.88 116.26 21.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 63.21 110.347 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.3 pt-20 -73.7 167.37 21.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 72.32 110.312 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.507 ' O ' ' C ' ' B' ' 23' ' ' GLY . . . -177.45 52.79 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.58 1.175 . . . . 54.41 111.001 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . 0.507 ' C ' ' O ' ' B' ' 22' ' ' GLY . . . 28.97 75.81 0.02 OUTLIER Glycine 0 CA--C 1.53 1.021 0 N-CA-C 111.03 -0.828 . . . . 71.03 111.03 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -155.37 158.65 28.59 Favored Glycine 0 CA--C 1.531 1.037 0 N-CA-C 111.072 -0.811 . . . . 70.22 111.072 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.807 ' CG2' HG23 ' B' ' 27' ' ' VAL . 1.1 t -110.06 162.27 14.72 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.604 0.826 . . . . 65.44 110.421 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.759 HD21 ' OE1' ' A' ' 14' ' ' GLN . 27.7 mt -116.23 68.29 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.415 1.072 . . . . 70.23 109.314 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.807 HG23 ' CG2' ' B' ' 25' ' ' THR . 96.2 t -64.14 106.19 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 52.2 109.293 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.432 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.2 t -122.08 134.52 54.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.098 . . . . 72.42 108.269 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.423 ' CB ' HD13 ' B' ' 11' ' ' LEU . 86.9 m 61.05 27.72 17.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 74.2 108.344 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.07 27.94 73.39 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.529 1.143 . . . . 71.33 110.979 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -144.28 119.76 10.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.769 . . . . 75.03 110.302 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 8.7 p-10 -54.2 114.25 1.55 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.471 1.107 . . . . 62.45 109.205 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.441 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -48.3 148.2 1.98 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 62.04 110.959 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.486 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.3 m -97.3 161.4 2.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 54.31 109.35 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.478 ' HZ2' ' C ' ' B' ' 36' ' ' GLN . 0.3 OUTLIER -95.43 150.28 20.47 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.123 . . . . 74.43 109.307 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.478 ' C ' ' HZ2' ' B' ' 35' ' ' LYS . 18.6 mm-40 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.558 1.161 . . . . 74.0 110.287 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.508 ' HB3' ' HE1' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.369 -0.604 . . . . 64.32 109.369 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 7.5 m-20 56.18 98.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 43.05 109.287 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 70.9 mt-10 -44.28 154.36 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 51.12 110.292 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.432 ' C ' ' HZ2' ' A' ' 17' ' ' LYS . . . 75.42 29.51 59.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.532 1.145 . . . . 72.12 111.038 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -118.98 160.56 21.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 0.786 . . . . 72.53 109.321 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.3 t -124.73 146.43 30.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 73.03 109.37 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.508 ' HE1' ' HB3' ' A' ' 1' ' ' ALA . 8.9 m-85 -125.77 127.27 45.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.147 . . . . 70.22 111.052 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.704 ' O ' HG22 ' A' ' 34' ' ' VAL . 13.0 tptp -118.38 136.68 53.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 75.32 109.212 -179.919 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.3 t -81.12 142.95 32.77 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 61.33 108.228 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.681 ' HG3' HG11 ' A' ' 34' ' ' VAL . 7.5 mm-40 -99.8 28.81 4.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 64.41 110.283 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.756 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.2 OUTLIER -129.59 -65.62 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 65.5 109.261 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 22.7 p -90.19 -49.75 6.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 63.43 108.35 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.477 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 116.08 30.27 2.16 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.437 1.086 . . . . 65.41 110.978 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.403 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 1.7 tt0 -75.34 126.63 31.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 0.776 . . . . 71.33 110.308 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.815 HG12 HD21 ' B' ' 19' ' ' LEU . 24.8 t -111.88 130.07 66.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 74.4 109.272 -179.939 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.459 HG12 HG22 ' B' ' 18' ' ' VAL . 1.0 OUTLIER -135.21 152.83 32.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.367 1.042 . . . . 62.5 109.331 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.432 ' HZ2' ' C ' ' A' ' 4' ' ' GLY . 1.3 tppt? -108.55 112.37 24.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 62.33 109.329 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 40.6 t -63.09 109.26 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 42.1 109.306 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -78.22 -58.22 3.37 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.51 1.131 . . . . 33.23 109.324 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.515 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.0 pt-20 -138.98 114.69 9.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 63.31 110.264 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.504 ' HB2' ' H2 ' ' A' ' 1' ' ' ALA . 10.3 pt-20 -50.42 161.19 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 64.13 110.31 179.922 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -130.98 -61.61 0.09 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.544 1.152 . . . . 75.24 110.95 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 152.42 -21.14 0.83 Allowed Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.018 -0.833 . . . . 32.11 111.018 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -94.2 -168.89 37.6 Favored Glycine 0 CA--C 1.53 0.974 0 N-CA-C 111.037 -0.825 . . . . 63.24 111.037 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.441 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 16.1 m -124.93 165.53 17.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 0.771 . . . . 74.15 110.356 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.415 ' N ' HG22 ' A' ' 25' ' ' THR . 3.8 mt -104.66 77.05 1.33 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 74.3 109.323 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 63.8 t -71.79 105.87 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 72.5 109.294 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.438 ' HA ' ' O ' ' B' ' 25' ' ' THR . 42.7 t -120.25 137.98 53.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 52.12 108.319 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.756 ' HB3' HD22 ' A' ' 11' ' ' LEU . 50.6 m 65.83 16.23 10.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 74.41 108.326 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 80.78 17.88 71.69 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.425 1.078 . . . . 30.14 111.024 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -135.66 128.39 30.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 0.748 . . . . 73.33 110.295 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.4 ' O ' ' O ' ' A' ' 33' ' ' MET . 0.3 OUTLIER -58.8 107.11 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.611 1.195 . . . . 72.13 109.307 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.4 ' O ' ' O ' ' A' ' 32' ' ' ASP . 19.2 ttm -38.33 158.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 61.3 111.03 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.704 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.2 m -106.65 161.06 5.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.549 1.156 . . . . 74.14 109.356 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.55 145.97 29.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.531 1.144 . . . . 62.24 109.252 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.481 ' NE2' HG23 ' A' ' 34' ' ' VAL . 16.6 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.571 1.17 . . . . 74.43 110.292 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.267 -0.642 . . . . 54.54 109.267 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -166.08 139.23 4.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 63.54 109.34 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -42.15 122.26 2.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 75.01 110.317 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 102.7 -21.17 41.55 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.48 1.112 . . . . 75.2 110.985 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.41 ' OD2' ' NZ ' ' B' ' 35' ' ' LYS . 0.5 OUTLIER -55.0 161.02 1.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 0.771 . . . . 53.11 109.305 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 4.8 t -130.88 135.9 59.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 71.05 109.294 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.535 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 9.6 m-85 -125.12 127.24 46.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 64.11 110.993 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.692 ' O ' HG22 ' B' ' 34' ' ' VAL . 0.5 OUTLIER -123.65 132.48 53.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.172 . . . . 74.55 109.274 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 49.4 t -74.15 151.9 39.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.103 . . . . 51.13 108.302 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.708 ' HG3' HG11 ' B' ' 34' ' ' VAL . 3.6 mm-40 -103.36 32.1 3.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 73.43 110.295 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.877 HD23 ' HB3' ' B' ' 29' ' ' CYS . 7.2 tp -142.35 -77.69 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 71.32 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 20.7 p -70.84 -41.82 70.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 71.12 108.265 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 99.93 31.89 5.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.379 1.05 . . . . 74.1 110.98 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.405 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 3.0 tt0 -76.36 121.52 23.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 0.771 . . . . 64.12 110.246 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.588 HG22 ' HB2' ' B' ' 8' ' ' LYS . 64.6 t -110.11 129.5 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.095 . . . . 44.22 109.271 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 1.7 m -141.3 136.02 32.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.513 1.133 . . . . 74.32 109.29 179.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.24 115.41 28.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.111 . . . . 64.33 109.366 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.459 HG22 HG12 ' A' ' 16' ' ' VAL . 3.5 t -67.79 125.59 25.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.594 1.184 . . . . 55.52 109.349 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.815 HD21 HG12 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -104.32 -35.6 7.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 73.04 109.317 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -128.75 94.97 3.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 75.44 110.369 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 41.7 tt0 -55.57 144.08 27.64 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.625 1.203 . . . . 71.31 110.319 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.436 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -124.57 -143.69 6.21 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.552 1.157 . . . . 65.51 111.01 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.72 49.25 0.92 Allowed Glycine 0 CA--C 1.53 0.979 0 N-CA-C 111.01 -0.836 . . . . 71.04 111.01 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -157.4 -173.74 26.21 Favored Glycine 0 CA--C 1.531 1.078 0 N-CA-C 111.003 -0.839 . . . . 42.4 111.003 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.438 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 18.5 m -124.07 154.36 40.06 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 0.81 . . . . 75.22 110.399 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 mt -93.63 77.12 4.34 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.501 1.126 . . . . 75.1 109.278 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 84.4 t -69.27 105.39 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 74.32 109.294 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.441 ' HA ' ' O ' ' A' ' 25' ' ' THR . 26.5 t -120.46 131.71 54.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 70.12 108.291 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.877 ' HB3' HD23 ' B' ' 11' ' ' LEU . 69.0 m 62.85 32.48 15.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 71.34 108.333 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 65.42 19.25 66.43 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.556 1.16 . . . . 75.14 110.96 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 21.9 tt0 -136.98 123.09 20.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 71.55 110.286 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.31 109.49 0.78 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.522 1.139 . . . . 65.52 109.338 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -38.41 148.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 73.23 110.959 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.708 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -94.11 162.24 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 53.33 109.26 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.535 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -97.82 151.04 20.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.53 1.144 . . . . 75.11 109.34 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 24.1 mm-40 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.545 1.153 . . . . 61.21 110.311 -179.981 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.407 ' N ' ' HB2' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.343 -0.614 . . . . 64.25 109.343 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -158.07 124.86 4.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 72.54 109.356 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -64.95 116.31 6.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 64.42 110.282 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 108.02 -24.64 22.69 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.455 1.097 . . . . 45.12 111.094 -179.915 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -70.71 138.55 50.67 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 0.769 . . . . 54.03 109.271 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.432 ' CG1' ' N ' ' A' ' 7' ' ' TYR . 0.9 OUTLIER -101.42 161.5 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 62.3 109.328 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.464 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 16.2 m-85 -138.99 134.63 33.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 72.12 111.051 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.672 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.0 OUTLIER -126.08 136.25 52.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 75.4 109.287 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.405 ' N ' ' HG3' ' A' ' 8' ' ' LYS . 41.8 t -82.4 142.17 32.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 73.22 108.273 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.586 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.9 mm-40 -99.69 31.8 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 73.15 110.36 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.461 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -133.49 -64.28 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 75.5 109.301 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.4 p -91.67 -48.46 6.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 54.04 108.338 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 117.1 23.26 3.93 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.462 1.101 . . . . 71.14 111.023 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.444 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -62.11 124.44 20.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 0.786 . . . . 62.02 110.357 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.43 HG22 ' HD3' ' A' ' 8' ' ' LYS . 71.0 t -114.49 115.97 51.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 64.13 109.225 -179.902 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.2 m -128.6 153.83 38.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 71.42 109.312 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.44 122.92 48.77 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 64.42 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.46 ' HA ' HG12 ' B' ' 16' ' ' VAL . 86.8 t -73.23 115.65 14.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.517 1.136 . . . . 65.42 109.315 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.467 ' CD1' ' HB2' ' B' ' 17' ' ' LYS . 0.2 OUTLIER -94.49 -58.9 2.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 74.02 109.279 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -117.85 92.45 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 74.0 110.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.407 ' HB2' ' N ' ' A' ' 1' ' ' ALA . 0.0 OUTLIER -50.49 157.99 0.66 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.554 1.159 . . . . 71.45 110.33 179.957 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.91 -112.31 1.35 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.42 1.075 . . . . 41.33 110.984 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -164.29 51.32 0.29 Allowed Glycine 0 CA--C 1.531 1.072 0 N-CA-C 111.019 -0.832 . . . . 75.51 111.019 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.51 -170.24 21.42 Favored Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.024 -0.831 . . . . 73.45 111.024 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.476 HG21 ' CB ' ' A' ' 32' ' ' ASP . 3.4 m -126.72 145.83 50.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 0.769 . . . . 71.42 110.363 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -86.72 76.37 9.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.59 1.181 . . . . 72.32 109.3 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 71.8 t -68.54 105.11 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 71.02 109.252 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.408 ' HA ' ' O ' ' B' ' 25' ' ' THR . 34.3 t -120.97 134.05 55.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.522 1.139 . . . . 73.52 108.333 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.461 ' HB3' HD22 ' A' ' 11' ' ' LEU . 33.9 m 64.15 28.33 14.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 51.04 108.295 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.18 21.06 75.51 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.465 1.103 . . . . 74.53 111.036 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -137.83 129.1 27.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 0.745 . . . . 43.42 110.34 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.476 ' CB ' HG21 ' A' ' 25' ' ' THR . 0.5 OUTLIER -61.02 104.81 0.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 70.3 109.26 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -39.27 147.46 0.07 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.119 . . . . 53.04 110.995 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.672 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.4 m -91.49 161.3 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 72.21 109.326 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.413 ' HD3' ' N ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -106.65 150.65 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 63.41 109.363 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.413 ' N ' ' HD3' ' A' ' 35' ' ' LYS . 20.5 mm-40 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 61.33 110.251 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.717 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.338 -0.616 . . . . 61.02 109.338 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.507 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.4 p30 44.04 100.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.095 . . . . 73.31 109.276 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.472 ' C ' ' O ' ' B' ' 2' ' ' ASN . 46.3 mt-10 -33.63 149.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 54.02 110.235 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.17 29.84 36.19 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.579 1.174 . . . . 54.14 111.016 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.409 ' CG ' ' OD1' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -125.0 169.73 11.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 0.746 . . . . 61.52 109.26 -179.936 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.2 t -133.11 146.61 32.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 74.4 109.264 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.49 ' HE2' HG21 ' B' ' 18' ' ' VAL . 18.7 m-85 -128.02 121.28 29.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 74.04 110.957 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.497 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -114.49 128.42 56.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 72.03 109.268 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.0 t -72.75 137.42 45.86 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.153 . . . . 63.44 108.302 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.781 ' HG3' HG11 ' B' ' 34' ' ' VAL . 2.3 mm-40 -91.58 33.65 1.0 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 75.11 110.257 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.851 HD13 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -135.86 -64.78 0.61 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.464 1.102 . . . . 75.52 109.384 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 6.8 p -93.71 -44.32 8.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 75.22 108.34 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . 0.649 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 116.18 16.77 6.52 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.555 1.159 . . . . 73.54 111.032 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.402 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -53.57 107.85 0.29 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 0.729 . . . . 62.4 110.271 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.649 HG23 ' O ' ' B' ' 13' ' ' GLY . 73.1 t -105.05 111.03 32.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.574 1.171 . . . . 61.13 109.262 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.46 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.1 m -124.57 145.36 31.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 73.24 109.246 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.467 ' HB2' ' CD1' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -101.97 123.89 46.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 65.1 109.248 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.717 HG11 ' HB1' ' B' ' 1' ' ' ALA . 65.9 t -67.6 117.06 8.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 74.3 109.262 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.68 -53.91 4.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 64.35 109.25 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.5 ' O ' ' CG ' ' B' ' 20' ' ' GLU . 0.1 OUTLIER -131.41 117.89 19.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 73.43 110.322 179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.689 ' HG3' ' HB3' ' B' ' 1' ' ' ALA . 74.2 tt0 -58.31 155.27 11.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 75.35 110.308 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.435 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -139.12 -133.65 3.07 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.479 1.112 . . . . 71.2 110.986 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -144.55 50.25 0.66 Allowed Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.974 -0.851 . . . . 74.34 110.974 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . 0.402 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -161.56 -175.0 32.12 Favored Glycine 0 CA--C 1.529 0.943 0 N-CA-C 110.997 -0.841 . . . . 51.41 110.997 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.408 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 26.4 m -125.1 165.65 17.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.408 0.711 . . . . 75.13 110.454 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.403 ' N ' HG22 ' B' ' 25' ' ' THR . 2.1 mt -106.63 81.84 1.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 74.23 109.356 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 75.4 t -76.25 106.64 6.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 71.5 109.317 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' A' ' 25' ' ' THR . 27.6 t -120.17 134.61 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 72.42 108.258 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.851 ' HB3' HD13 ' B' ' 11' ' ' LEU . 54.1 m 62.3 32.23 17.13 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.111 . . . . 44.34 108.274 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 63.77 24.82 68.53 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.547 1.154 . . . . 71.45 111.037 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -141.29 124.04 16.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.566 0.804 . . . . 50.1 110.296 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -60.16 112.79 2.04 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.479 1.112 . . . . 72.11 109.234 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.404 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 5.7 ttm -41.52 143.67 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 65.52 110.964 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.781 HG11 ' HG3' ' B' ' 10' ' ' GLU . 0.9 OUTLIER -93.1 156.08 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 74.33 109.281 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.428 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 0.0 OUTLIER -87.7 145.36 26.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.446 1.091 . . . . 75.41 109.288 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.428 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 11.8 mm-40 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.383 1.052 . . . . 73.31 110.249 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.694 ' HB3' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.309 -0.626 . . . . 72.35 109.309 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -119.43 137.51 53.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 73.24 109.295 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.2 mt-10 -47.37 157.73 0.2 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 74.34 110.344 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.82 34.27 77.19 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 35.44 110.995 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -115.69 170.6 8.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 0.752 . . . . 73.32 109.256 -179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.487 HG12 ' CG ' ' A' ' 36' ' ' GLN . 4.1 t -130.4 146.16 34.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 61.0 109.299 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.574 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 6.6 m-85 -133.24 122.23 23.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 75.11 111.048 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.852 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -116.53 131.25 57.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 63.31 109.312 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.2 t -77.93 133.4 38.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.161 . . . . 63.14 108.352 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.762 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.2 mm-40 -89.85 30.26 1.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.562 1.164 . . . . 73.25 110.326 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.607 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -129.92 -62.85 0.94 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 65.22 109.289 -179.93 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 9.6 p -96.48 -44.23 7.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 64.14 108.345 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.499 ' O ' HG23 ' A' ' 15' ' ' VAL . . . 114.99 19.95 5.81 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.521 1.138 . . . . 75.41 110.993 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.81 116.06 4.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 63.21 110.276 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.786 ' O ' HD22 ' B' ' 19' ' ' LEU . 10.9 t -107.3 118.9 55.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 74.45 109.266 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.521 ' CG1' HG22 ' B' ' 18' ' ' VAL . 0.9 OUTLIER -130.49 137.43 56.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 72.44 109.263 179.933 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.526 ' N ' HD11 ' B' ' 19' ' ' LEU . 0.0 OUTLIER -97.23 115.7 28.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 54.53 109.264 -179.926 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.416 HG23 ' HD2' ' A' ' 7' ' ' TYR . 38.2 t -65.3 118.07 7.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 64.23 109.276 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.417 ' C ' HD12 ' A' ' 19' ' ' LEU . 1.3 tp -92.15 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 51.23 109.288 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -122.75 91.73 3.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 43.2 110.272 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.694 ' HG3' ' HB3' ' A' ' 1' ' ' ALA . 10.1 tm-20 -65.2 155.93 33.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 54.51 110.291 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -129.54 -96.43 0.8 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.519 1.137 . . . . 71.31 111.012 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.73 55.17 0.28 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.048 -0.821 . . . . 73.21 111.048 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . 0.4 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -157.1 178.22 33.59 Favored Glycine 0 CA--C 1.531 1.06 0 N-CA-C 110.986 -0.845 . . . . 73.01 110.986 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.635 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.6 OUTLIER -116.36 172.16 7.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 0.766 . . . . 74.02 110.385 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 2.7 mt -115.19 76.33 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 62.11 109.278 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.635 HG23 ' CG2' ' A' ' 25' ' ' THR . 85.0 t -69.82 106.29 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 65.22 109.273 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.445 ' CB ' ' O ' ' B' ' 25' ' ' THR . 46.9 t -121.05 135.5 55.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 71.14 108.291 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.607 ' HB3' HD22 ' A' ' 11' ' ' LEU . 32.8 m 66.03 22.04 11.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 72.3 108.258 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 75.82 17.15 80.22 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.501 1.125 . . . . 34.23 110.993 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -135.84 131.43 35.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 0.776 . . . . 70.52 110.304 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.6 111.89 2.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 64.42 109.299 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 7.9 ttm -41.13 153.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 73.03 110.947 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.852 HG22 ' O ' ' A' ' 8' ' ' LYS . 1.5 m -98.91 162.05 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 42.3 109.312 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.574 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -94.03 153.63 18.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 73.22 109.288 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.487 ' CG ' HG12 ' A' ' 6' ' ' VAL . 27.1 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 74.4 110.26 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.478 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.272 -0.64 . . . . 70.44 109.272 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -137.28 149.32 47.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.12 109.288 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -50.35 159.55 0.47 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 73.11 110.264 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.45 30.2 77.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.558 1.161 . . . . 40.42 111.021 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -109.55 168.58 9.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 0.756 . . . . 74.04 109.351 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.43 ' CG1' ' HB2' ' B' ' 36' ' ' GLN . 3.2 t -132.63 135.87 56.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 74.33 109.2 -179.907 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.478 ' OH ' ' HB2' ' B' ' 1' ' ' ALA . 9.1 m-85 -126.4 121.09 31.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 64.22 110.979 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.632 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.0 OUTLIER -117.22 132.59 56.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 73.23 109.304 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 53.3 t -74.55 139.34 43.68 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.555 1.159 . . . . 64.52 108.378 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.712 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.3 mm-40 -90.36 35.48 0.87 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.481 1.113 . . . . 70.02 110.341 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.846 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.7 tp -143.16 -77.89 0.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 74.32 109.298 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 9.4 p -75.55 -40.58 56.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 71.23 108.373 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . 0.591 ' O ' HG23 ' B' ' 15' ' ' VAL . . . 106.58 20.57 8.89 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.536 1.148 . . . . 22.33 111.028 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.404 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 0.2 OUTLIER -59.33 107.25 0.54 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.551 0.795 . . . . 75.43 110.322 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' B' ' 8' ' ' LYS . 98.8 t -104.5 116.02 47.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 61.22 109.318 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' A' ' 16' ' ' VAL . 1.9 m -126.67 136.02 62.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 63.53 109.362 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.55 ' O ' HD13 ' B' ' 19' ' ' LEU . 0.2 OUTLIER -98.62 114.93 27.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 73.55 109.327 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.521 HG22 ' CG1' ' A' ' 16' ' ' VAL . 87.1 t -74.72 131.8 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 72.24 109.313 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.786 HD22 ' O ' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -120.8 -8.48 9.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 72.21 109.28 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.554 ' OE1' HG21 ' A' ' 15' ' ' VAL . 6.0 tt0 -145.25 107.13 4.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 72.22 110.242 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 18.3 pt-20 -71.2 159.7 34.18 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.537 1.148 . . . . 65.02 110.26 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -141.59 -105.3 0.57 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.497 1.123 . . . . 70.55 111.066 179.858 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -172.31 47.86 0.17 Allowed Glycine 0 CA--C 1.531 1.065 0 N-CA-C 110.936 -0.866 . . . . 75.02 110.936 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . 0.407 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -159.77 -178.14 33.5 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.01 -0.836 . . . . 62.21 111.01 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.602 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -116.53 172.91 6.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.535 0.785 . . . . 65.2 110.452 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.7 mt -112.49 76.59 0.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 70.34 109.342 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.602 HG23 ' CG2' ' B' ' 25' ' ' THR . 75.8 t -69.34 106.24 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 71.25 109.326 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.402 ' HA ' ' O ' ' A' ' 25' ' ' THR . 36.0 t -118.06 132.31 56.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 72.44 108.293 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.846 ' HB3' HD23 ' B' ' 11' ' ' LEU . 95.9 m 62.63 29.15 16.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.04 108.255 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 70.05 18.7 74.88 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.567 1.167 . . . . 45.3 111.038 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 58.2 tt0 -135.47 125.94 26.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 73.41 110.286 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -60.26 114.58 2.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.441 1.088 . . . . 75.21 109.283 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.405 ' SD ' ' HB3' ' B' ' 7' ' ' TYR . 7.5 ttm -45.42 148.37 0.68 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.639 1.212 . . . . 74.43 110.994 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.712 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -95.48 158.7 2.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 72.24 109.261 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.418 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 6.7 tmtt? -90.96 148.3 22.52 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.533 1.146 . . . . 63.34 109.253 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.43 ' HB2' ' CG1' ' B' ' 6' ' ' VAL . 12.5 mm-40 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 75.33 110.238 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.409 ' N ' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.342 -0.614 . . . . 55.32 109.342 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 163.72 117.04 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 55.42 109.276 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -44.14 148.48 0.42 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.595 1.185 . . . . 74.31 110.274 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.55 34.57 79.21 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.481 1.113 . . . . 73.51 110.995 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -116.65 164.94 13.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 0.76 . . . . 71.04 109.308 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 2.1 t -130.01 147.89 33.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 41.32 109.267 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.471 ' HA ' ' O ' ' A' ' 34' ' ' VAL . 6.1 m-85 -131.64 128.05 38.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 74.14 110.977 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.473 ' CE ' ' HA2' ' A' ' 13' ' ' GLY . 11.1 tptp -117.29 137.33 52.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 74.25 109.301 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.401 ' N ' ' HD2' ' A' ' 8' ' ' LYS . 47.5 t -82.08 145.12 30.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 52.4 108.35 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.431 ' HG3' ' CG1' ' A' ' 34' ' ' VAL . 1.5 mm-40 -100.57 33.35 2.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.136 . . . . 63.31 110.305 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.556 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.69 -70.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 45.23 109.281 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.9 p -82.17 -51.44 7.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 63.52 108.232 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.473 ' HA2' ' CE ' ' A' ' 8' ' ' LYS . . . 114.61 33.71 1.69 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.525 1.141 . . . . 54.43 110.99 -179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.521 ' OE1' HD21 ' B' ' 26' ' ' LEU . 5.4 tt0 -79.75 130.95 35.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 71.53 110.352 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.748 HG12 HD21 ' B' ' 19' ' ' LEU . 39.4 t -115.84 123.78 71.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.573 1.171 . . . . 75.22 109.338 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.538 ' HA ' HD23 ' B' ' 19' ' ' LEU . 1.6 m -130.49 138.42 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 72.33 109.324 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -103.28 112.4 25.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 72.12 109.274 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.784 HG22 HG12 ' B' ' 16' ' ' VAL . 42.8 t -62.44 121.4 11.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 73.33 109.296 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.838 HD21 HG12 ' B' ' 15' ' ' VAL . 0.6 OUTLIER -90.51 -37.01 14.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.112 . . . . 74.24 109.283 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.511 ' CD ' ' CG2' ' B' ' 15' ' ' VAL . 3.5 pt-20 -149.44 114.59 5.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 73.4 110.248 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' A' ' 22' ' ' GLY . 48.1 tt0 -56.86 153.05 11.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 72.21 110.262 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' A' ' 21' ' ' GLU . . . -126.08 -61.48 0.16 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.47 1.107 . . . . 52.03 111.017 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 137.57 57.17 0.05 OUTLIER Glycine 0 CA--C 1.531 1.042 0 N-CA-C 110.968 -0.853 . . . . 42.34 110.968 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -164.64 -169.25 27.96 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 110.995 -0.842 . . . . 45.23 110.995 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.455 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 31.3 m -123.88 160.25 27.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 73.32 110.465 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 5.1 mt -108.52 77.43 1.09 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 55.22 109.319 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 95.9 t -72.33 105.11 2.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 64.34 109.328 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.446 ' HA ' ' O ' ' B' ' 25' ' ' THR . 35.6 t -120.3 136.88 54.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 61.14 108.359 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.556 ' HB3' HD13 ' A' ' 11' ' ' LEU . 63.0 m 63.5 23.91 13.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 73.52 108.301 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 72.55 25.28 74.57 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.522 1.139 . . . . 63.24 110.976 179.921 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.4 127.29 19.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.44 0.729 . . . . 74.55 110.334 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.439 ' OD1' HG23 ' A' ' 25' ' ' THR . 1.3 t0 -60.77 110.92 1.44 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 63.12 109.34 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.93 145.28 2.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.408 1.068 . . . . 73.35 110.97 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.471 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -95.45 161.96 2.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 75.41 109.333 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.89 146.09 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 74.41 109.333 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 21.2 mm-40 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.04 110.302 179.988 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.438 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.47 0.533 0 N-CA-C 107.61 -1.255 . . . . 74.34 107.61 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 44.1 m-80 -130.14 146.39 51.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 74.42 109.278 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -45.11 152.1 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 74.45 110.243 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 69.69 31.24 70.45 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.47 1.106 . . . . 63.32 110.99 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -102.8 174.41 5.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 0.802 . . . . 74.21 109.255 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.569 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 4.2 t -138.91 132.54 39.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 73.41 109.316 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.631 ' O ' ' HE3' ' B' ' 33' ' ' MET . 6.9 m-85 -123.94 120.91 33.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 73.32 111.071 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.508 ' HB2' HG13 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -115.15 134.22 55.35 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.453 1.096 . . . . 75.35 109.258 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . 0.417 ' HB2' ' SD ' ' B' ' 33' ' ' MET . 49.7 t -77.97 140.67 39.23 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.143 . . . . 64.43 108.274 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.724 ' HG3' HG11 ' B' ' 34' ' ' VAL . 0.9 OUTLIER -91.2 32.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 63.4 110.244 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.905 HD23 ' HB3' ' B' ' 29' ' ' CYS . 8.2 tp -142.11 -82.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 72.21 109.321 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 18.8 p -65.6 -41.4 92.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 74.43 108.355 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.75 30.89 6.58 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.477 1.111 . . . . 50.4 110.976 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.411 ' O ' ' HA ' ' B' ' 8' ' ' LYS . 10.7 tt0 -79.13 119.28 22.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 74.51 110.324 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.838 HG12 HD21 ' A' ' 19' ' ' LEU . 2.0 t -110.41 121.66 63.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.133 . . . . 52.3 109.26 -179.914 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.784 HG12 HG22 ' A' ' 18' ' ' VAL . 3.1 m -127.33 136.6 60.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 75.24 109.265 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.26 113.04 24.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 62.32 109.309 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.473 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.2 t -69.04 123.68 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 60.34 109.319 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.748 HD21 HG12 ' A' ' 15' ' ' VAL . 0.5 OUTLIER -103.33 -39.28 6.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 72.12 109.31 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -122.44 104.39 9.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 74.43 110.296 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.427 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 44.8 tt0 -59.99 151.43 26.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 63.13 110.359 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.427 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -132.44 -146.42 5.65 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.557 1.161 . . . . 64.13 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -133.83 44.78 1.16 Allowed Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.969 -0.853 . . . . 73.3 110.969 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -156.24 -171.22 22.32 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 110.953 -0.859 . . . . 64.44 110.953 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.446 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 16.9 m -124.6 162.55 23.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 0.729 . . . . 74.01 110.402 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.521 HD21 ' OE1' ' A' ' 14' ' ' GLN . 2.9 mt -100.73 79.24 2.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 64.35 109.269 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 93.8 t -70.97 105.56 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 73.02 109.288 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.455 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.8 t -117.77 133.37 56.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 65.31 108.306 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.905 ' HB3' HD23 ' B' ' 11' ' ' LEU . 84.2 m 58.25 39.56 25.58 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 60.45 108.312 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 58.52 22.8 53.09 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.497 1.123 . . . . 75.53 111.074 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -138.17 121.28 16.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 73.3 110.343 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -58.07 110.62 0.97 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 72.03 109.301 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.631 ' HE3' ' O ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -42.15 148.98 0.17 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 72.21 110.994 -179.919 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.724 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -95.91 158.56 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 42.53 109.284 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.569 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 0.8 OUTLIER -92.17 151.08 20.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 64.24 109.299 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 22.9 mm-40 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 63.22 110.315 179.962 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.494 ' HB3' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.347 -0.612 . . . . 74.11 109.347 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.402 ' O ' ' OD2' ' A' ' 5' ' ' ASP . 1.2 m120 -114.29 139.56 49.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 64.55 109.294 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 -58.03 157.64 7.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 63.13 110.289 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 67.9 37.2 87.87 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.473 1.108 . . . . 72.53 110.986 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.402 ' OD2' ' O ' ' A' ' 2' ' ' ASN . 1.0 OUTLIER -119.81 171.45 8.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 0.785 . . . . 64.13 109.3 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 3.2 t -130.9 145.05 36.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.42 1.075 . . . . 75.52 109.326 179.917 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.667 ' CZ ' ' CD ' ' A' ' 35' ' ' LYS . 10.2 m-85 -130.72 118.41 20.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.39 1.056 . . . . 70.34 111.023 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.449 ' CG ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -112.21 132.42 54.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 74.44 109.301 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.408 ' HB2' ' SD ' ' A' ' 33' ' ' MET . 41.9 t -75.08 139.26 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 41.32 108.297 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.613 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.3 mm-40 -94.23 33.32 1.39 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.462 1.101 . . . . 74.5 110.335 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.621 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -137.41 -66.15 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 70.12 109.354 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.8 p -86.74 -45.83 10.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 73.03 108.36 179.918 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.47 29.78 4.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.502 1.127 . . . . 73.32 110.987 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -79.36 120.11 23.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 61.34 110.283 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.535 HG12 HD21 ' B' ' 19' ' ' LEU . 4.9 t -107.86 128.71 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 72.11 109.356 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.655 ' HA ' HD23 ' B' ' 19' ' ' LEU . 2.7 m -135.22 134.96 52.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 71.43 109.339 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -91.5 113.68 26.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 70.24 109.285 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.427 HG23 ' HD2' ' A' ' 7' ' ' TYR . 48.6 t -64.32 119.28 8.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 72.21 109.265 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tp -85.38 -56.46 3.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 73.2 109.28 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.533 ' CG ' ' O ' ' A' ' 20' ' ' GLU . 5.1 pt-20 -137.07 107.61 6.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.601 1.188 . . . . 73.43 110.32 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.494 ' HG3' ' HB3' ' A' ' 1' ' ' ALA . 9.2 tm-20 -57.24 156.98 6.73 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.45 1.094 . . . . 65.12 110.316 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -124.88 -79.65 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 74.21 110.999 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 169.98 55.61 0.04 OUTLIER Glycine 0 CA--C 1.53 1.024 0 N-CA-C 110.986 -0.846 . . . . 73.23 110.986 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.4 -174.16 34.72 Favored Glycine 0 CA--C 1.53 1.02 0 N-CA-C 110.994 -0.843 . . . . 64.34 110.994 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.426 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 4.4 m -122.6 153.12 39.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 0.766 . . . . 64.22 110.382 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.1 mt -93.79 83.47 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 73.4 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 59.3 t -80.64 105.56 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 62.03 109.265 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.472 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.4 t -119.58 139.5 52.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 75.13 108.306 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.621 ' HB3' HD22 ' A' ' 11' ' ' LEU . 62.9 m 62.61 19.7 11.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 51.42 108.295 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 76.93 25.14 65.11 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.444 1.09 . . . . 64.14 110.977 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -139.86 135.02 32.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 73.34 110.318 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.5 108.09 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 64.4 109.29 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.438 ' HG3' ' C ' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -40.9 148.25 0.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 72.03 111.038 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.613 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.2 m -98.74 160.94 3.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 72.52 109.331 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.667 ' CD ' ' CZ ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -91.43 149.88 21.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 61.25 109.344 -179.976 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 72.23 110.31 -179.943 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.417 ' HB2' ' OH ' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.311 -0.626 . . . . 73.3 109.311 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -135.49 146.82 48.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 73.4 109.332 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 54.7 mt-10 -46.57 157.81 0.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 71.24 110.271 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.26 29.14 74.35 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.542 1.151 . . . . 74.54 111.058 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -108.05 164.06 12.61 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.527 0.781 . . . . 63.43 109.274 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 2.6 t -135.53 136.36 50.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 71.23 109.305 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.44 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 11.6 m-85 -120.48 127.79 52.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.118 . . . . 63.51 111.001 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.554 ' HD3' HG22 ' B' ' 15' ' ' VAL . 0.8 OUTLIER -118.74 131.84 56.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 73.12 109.256 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 52.4 t -72.97 155.5 39.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 54.33 108.276 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.478 ' HG3' HG11 ' B' ' 34' ' ' VAL . 3.1 mm-40 -104.7 31.66 4.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 63.05 110.332 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.881 HD23 ' HB3' ' B' ' 29' ' ' CYS . 6.4 tp -144.92 -77.77 0.2 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 1.138 . . . . 73.24 109.274 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 22.0 p -69.71 -38.47 76.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 30.4 108.275 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.46 33.72 7.42 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.517 1.135 . . . . 72.31 110.978 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.2 tt0 -77.96 128.72 34.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 75.1 110.322 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.554 HG22 ' HD3' ' B' ' 8' ' ' LYS . 48.7 t -112.64 128.26 69.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 64.2 109.273 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 2.8 m -133.0 134.5 57.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 42.1 109.321 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.407 ' O ' ' HG3' ' B' ' 17' ' ' LYS . 0.0 OUTLIER -95.91 116.12 28.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 75.11 109.332 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.535 HG22 ' CG1' ' A' ' 16' ' ' VAL . 53.7 t -69.87 124.53 26.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 61.4 109.302 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.655 HD23 ' HA ' ' A' ' 16' ' ' VAL . 0.4 OUTLIER -96.19 -40.07 9.37 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.131 . . . . 72.41 109.265 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.542 ' CG ' ' O ' ' B' ' 20' ' ' GLU . 5.5 pt-20 -146.04 111.45 5.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.429 1.081 . . . . 73.14 110.302 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 pt-20 -57.61 165.39 1.64 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.463 1.102 . . . . 72.41 110.271 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -132.43 -73.94 0.1 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.498 1.124 . . . . 74.14 111.0 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . 156.17 53.62 0.01 OUTLIER Glycine 0 CA--C 1.53 0.975 0 N-CA-C 110.991 -0.844 . . . . 72.23 110.991 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . 0.412 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -168.01 -165.14 24.9 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.024 -0.83 . . . . 71.05 111.024 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.519 HG21 ' HB3' ' B' ' 32' ' ' ASP . 26.6 m -127.37 156.47 41.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 0.76 . . . . 73.25 110.442 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -99.88 83.04 2.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 64.25 109.327 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.8 t -71.96 107.43 2.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 73.3 109.382 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.426 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.6 t -118.97 130.75 55.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 71.15 108.301 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.881 ' HB3' HD23 ' B' ' 11' ' ' LEU . 98.6 m 61.98 35.84 15.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.116 . . . . 41.04 108.288 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 61.8 22.62 62.34 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.522 1.139 . . . . 23.54 111.009 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -138.0 120.68 16.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 0.765 . . . . 75.23 110.358 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.519 ' HB3' HG21 ' B' ' 25' ' ' THR . 5.2 m-20 -56.69 113.93 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 63.01 109.318 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 7.7 ttm -47.24 142.14 4.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 53.31 110.989 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.478 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -91.35 160.02 2.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.559 1.162 . . . . 73.33 109.255 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.414 ' HD3' ' N ' ' B' ' 36' ' ' GLN . 1.6 tmtm? -94.33 151.28 19.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.583 1.177 . . . . 74.14 109.232 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.414 ' N ' ' HD3' ' B' ' 35' ' ' LYS . 22.0 mm-40 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 63.01 110.295 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.541 ' HB1' ' OH ' ' A' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.323 -0.621 . . . . 61.14 109.323 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.6 m120 -168.79 133.04 1.5 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 74.22 109.304 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 -72.51 137.41 46.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 64.13 110.285 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 76.96 21.49 73.93 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.528 1.142 . . . . 74.24 110.953 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -113.75 128.62 56.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 0.801 . . . . 63.15 109.276 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.462 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.4 t -90.81 155.36 3.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 73.11 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.562 ' CE1' ' HD2' ' A' ' 35' ' ' LYS . 19.9 m-85 -139.56 124.92 19.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 75.11 110.969 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.491 ' HD3' ' CG2' ' A' ' 15' ' ' VAL . 1.1 tptm -115.06 134.8 54.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.433 1.083 . . . . 54.42 109.303 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 50.4 t -78.33 147.5 34.19 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 75.4 108.376 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.6 mm-40 -102.45 34.1 2.9 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 74.22 110.323 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.7 HD13 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -139.23 -68.16 0.44 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 54.01 109.323 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.4 p -84.77 -47.36 10.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 71.21 108.29 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 107.93 34.46 2.78 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.46 1.1 . . . . 41.41 110.97 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.407 ' O ' ' HA ' ' A' ' 8' ' ' LYS . 14.4 tt0 -79.58 131.24 35.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.527 0.781 . . . . 72.21 110.274 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.491 ' CG2' ' HD3' ' A' ' 8' ' ' LYS . 54.5 t -111.43 120.74 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 63.42 109.274 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.3 m -130.9 136.42 58.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 71.34 109.254 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.416 ' CE ' HG23 ' A' ' 6' ' ' VAL . 0.8 OUTLIER -100.17 122.15 42.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 73.44 109.309 179.963 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.454 ' HA ' HG12 ' B' ' 16' ' ' VAL . 93.0 t -73.81 121.23 24.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.57 1.169 . . . . 73.22 109.348 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.4 mp -98.67 -55.81 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 73.4 109.278 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -110.3 122.09 46.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 65.11 110.256 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 39.0 tt0 -67.5 150.87 48.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 74.22 110.313 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -131.92 -62.42 0.09 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.129 . . . . 71.22 110.998 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 124.84 46.18 0.25 Allowed Glycine 0 CA--C 1.531 1.034 0 N-CA-C 111.002 -0.839 . . . . 72.45 111.002 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -146.95 -168.41 13.75 Favored Glycine 0 CA--C 1.53 0.994 0 N-CA-C 110.985 -0.846 . . . . 75.41 110.985 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.437 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 1.6 m -124.86 147.68 48.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 62.54 110.376 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mt -96.6 79.46 3.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 74.44 109.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 97.1 t -73.25 106.58 3.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 55.41 109.305 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 18.0 t -120.31 135.41 55.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 73.54 108.311 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.7 ' HB3' HD13 ' A' ' 11' ' ' LEU . 68.7 m 63.76 27.23 14.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 74.43 108.323 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 69.48 22.65 76.57 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.527 1.142 . . . . 74.34 111.033 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.1 tt0 -138.26 127.68 24.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 75.52 110.305 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -61.25 116.95 5.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 64.2 109.334 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.413 ' HE3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -52.82 150.28 5.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 75.31 110.983 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.444 ' O ' ' HA ' ' A' ' 7' ' ' TYR . 1.3 m -99.41 159.93 3.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.533 1.146 . . . . 70.21 109.279 -179.923 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -88.96 152.99 21.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 62.34 109.329 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.462 ' CG ' HG12 ' A' ' 6' ' ' VAL . 22.4 mm-40 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.1 . . . . 73.44 110.28 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.414 ' N ' ' HB2' ' B' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.281 -0.637 . . . . 44.33 109.281 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 176.62 119.05 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 52.22 109.342 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 30.6 mt-10 -48.69 149.38 1.75 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 74.24 110.298 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . 0.408 ' HA2' ' NZ ' ' B' ' 17' ' ' LYS . . . 70.76 34.65 66.4 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.489 1.118 . . . . 43.14 110.967 179.932 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.412 ' CB ' ' HE2' ' B' ' 35' ' ' LYS . 1.0 OUTLIER -116.48 163.8 15.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 0.722 . . . . 74.24 109.269 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.858 ' H ' ' NZ ' ' B' ' 35' ' ' LYS . 3.2 t -131.03 135.26 60.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 72.04 109.3 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.43 ' HA ' ' O ' ' B' ' 34' ' ' VAL . 12.7 m-85 -124.45 122.99 39.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 73.33 110.963 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.496 ' HB2' HG22 ' B' ' 15' ' ' VAL . 0.1 OUTLIER -117.91 131.86 56.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 74.13 109.297 -179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 48.5 t -76.35 140.99 41.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.583 1.177 . . . . 62.11 108.322 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.75 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.4 mm-40 -97.33 27.48 4.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.583 1.177 . . . . 74.1 110.289 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.614 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -128.99 -66.37 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 64.35 109.263 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.8 p -87.45 -48.1 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 42.13 108.313 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.09 29.13 3.12 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.445 1.091 . . . . 75.03 111.018 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -76.25 118.83 19.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 0.769 . . . . 75.24 110.295 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.496 HG22 ' HB2' ' B' ' 8' ' ' LYS . 76.0 t -108.85 116.89 53.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 53.11 109.255 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.454 HG12 ' HA ' ' A' ' 18' ' ' VAL . 3.0 m -125.48 137.22 58.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 63.02 109.319 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . 0.408 ' NZ ' ' HA2' ' B' ' 4' ' ' GLY . 1.3 tmtm? -95.93 114.21 25.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.46 1.1 . . . . 73.25 109.306 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.421 HG23 ' HD2' ' B' ' 7' ' ' TYR . 50.7 t -63.3 120.69 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 73.53 109.275 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . . . . . . . . . 30.3 mt -92.94 -50.56 5.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 70.45 109.257 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -125.69 101.25 6.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 64.3 110.323 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.414 ' HB2' ' N ' ' B' ' 1' ' ' ALA . 2.6 pt-20 -52.38 159.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.444 1.09 . . . . 75.0 110.277 -179.926 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -137.64 -131.38 2.92 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.53 1.144 . . . . 51.21 110.938 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -146.04 48.17 0.69 Allowed Glycine 0 CA--C 1.531 1.043 0 N-CA-C 110.966 -0.854 . . . . 73.22 110.966 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.65 -174.68 28.68 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 110.99 -0.844 . . . . 74.22 110.99 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . . . . . . . . . 17.8 m -124.49 148.02 47.98 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 0.758 . . . . 75.01 110.407 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -88.12 82.61 7.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.547 1.154 . . . . 64.12 109.297 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 70.3 t -74.24 107.17 4.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 74.32 109.329 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.437 ' HA ' ' O ' ' A' ' 25' ' ' THR . 11.3 t -119.63 136.59 54.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 74.14 108.327 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.614 ' HB3' HD22 ' B' ' 11' ' ' LEU . 64.3 m 62.03 29.78 17.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 74.1 108.284 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 66.93 24.07 72.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.441 1.088 . . . . 61.3 110.982 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -140.92 128.72 21.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 0.744 . . . . 71.42 110.271 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -61.8 113.11 2.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 72.5 109.255 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.426 ' HG3' ' C ' ' B' ' 8' ' ' LYS . 0.0 OUTLIER -44.5 150.52 0.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 54.22 111.037 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.75 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.0 OUTLIER -96.88 158.37 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 74.14 109.319 -179.941 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.858 ' NZ ' ' H ' ' B' ' 6' ' ' VAL . 1.9 tmtm? -93.47 152.14 19.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 62.02 109.328 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 54.4 110.329 179.968 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.717 ' HB3' ' HG3' ' A' ' 21' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.337 -0.616 . . . . 71.24 109.337 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -141.75 139.91 32.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 75.01 109.255 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 67.6 mt-10 -47.59 156.27 0.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 71.14 110.23 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.475 ' HA2' ' CE ' ' A' ' 17' ' ' LYS . . . 67.39 36.8 89.69 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 72.32 111.032 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -123.11 167.88 13.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 0.782 . . . . 63.33 109.302 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.449 HG12 ' CG ' ' A' ' 36' ' ' GLN . 2.3 t -134.15 147.91 30.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 64.11 109.347 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.514 ' CZ ' ' HD2' ' A' ' 35' ' ' LYS . 11.6 m-85 -130.89 121.8 25.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 71.44 111.024 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.486 ' O ' HG22 ' A' ' 34' ' ' VAL . 0.1 OUTLIER -114.16 129.1 56.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 70.43 109.306 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 42.4 t -73.67 141.25 46.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.566 1.166 . . . . 65.43 108.343 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.78 ' HG3' HG11 ' A' ' 34' ' ' VAL . 2.5 mm-40 -97.23 30.38 2.82 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.482 1.114 . . . . 62.44 110.319 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.576 HD13 ' CB ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -132.56 -64.79 0.74 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.523 1.139 . . . . 64.21 109.273 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.2 p -89.23 -47.54 7.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 75.33 108.318 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.6 32.11 2.8 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.471 1.107 . . . . 64.33 110.982 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.501 ' OE1' ' CB ' ' B' ' 1' ' ' ALA . 13.4 tt0 -80.68 122.99 27.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 0.792 . . . . 72.32 110.274 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.992 HG12 HD21 ' B' ' 19' ' ' LEU . 19.8 t -108.49 125.91 65.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 64.04 109.343 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 2.1 m -131.64 135.93 58.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 72.05 109.329 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.475 ' CE ' ' HA2' ' A' ' 4' ' ' GLY . 0.2 OUTLIER -97.79 117.51 32.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 74.33 109.301 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.638 HG22 HG12 ' B' ' 16' ' ' VAL . 54.9 t -69.31 121.26 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 73.34 109.283 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.719 HD21 HG12 ' B' ' 15' ' ' VAL . 0.4 OUTLIER -91.91 -39.89 11.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 45.11 109.334 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.474 ' CG ' ' HB ' ' B' ' 15' ' ' VAL . 6.0 pt-20 -148.71 98.76 2.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 74.32 110.304 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.717 ' HG3' ' HB3' ' A' ' 1' ' ' ALA . 3.9 tm-20 -55.77 158.24 3.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.102 . . . . 74.5 110.276 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -123.72 -78.86 0.41 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.513 1.133 . . . . 43.11 110.981 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 170.34 58.67 0.04 OUTLIER Glycine 0 CA--C 1.529 0.967 0 N-CA-C 110.992 -0.843 . . . . 52.24 110.992 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -169.98 -173.72 37.61 Favored Glycine 0 CA--C 1.531 1.066 0 N-CA-C 110.97 -0.852 . . . . 72.15 110.97 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.458 ' O ' ' HA ' ' B' ' 28' ' ' CYS . 21.8 m -121.39 158.79 27.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 74.4 110.393 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -102.47 86.3 2.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.15 . . . . 60.3 109.327 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . 96.1 t -81.65 105.7 11.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 41.52 109.322 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.415 ' SG ' ' HA3' ' B' ' 24' ' ' GLY . 25.3 t -114.71 140.9 48.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.112 . . . . 74.55 108.194 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.576 ' CB ' HD13 ' A' ' 11' ' ' LEU . 66.1 m 61.85 21.94 12.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 72.22 108.347 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.01 26.91 67.64 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.448 1.092 . . . . 62.53 111.053 -179.939 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -142.02 133.44 26.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 0.77 . . . . 75.4 110.37 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -63.35 115.45 4.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 62.44 109.303 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 6.5 ttm -49.02 148.96 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.455 1.097 . . . . 61.03 111.052 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.78 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -94.7 157.39 3.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.415 1.072 . . . . 70.35 109.303 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.514 ' HD2' ' CZ ' ' A' ' 7' ' ' TYR . 0.1 OUTLIER -89.67 150.84 22.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 73.21 109.248 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.449 ' CG ' HG12 ' A' ' 6' ' ' VAL . 25.2 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 54.1 110.291 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.656 ' HB1' HG11 ' B' ' 18' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.321 -0.622 . . . . 40.24 109.321 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . 0.543 ' O ' ' O ' ' B' ' 1' ' ' ALA . 1.8 p-10 44.09 101.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.22 109.244 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.478 ' C ' ' O ' ' B' ' 2' ' ' ASN . 52.6 mt-10 -33.03 149.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 54.23 110.25 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.81 33.81 23.41 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.138 . . . . 42.25 110.987 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . 0.417 ' OD1' ' ND2' ' B' ' 2' ' ' ASN . 0.6 OUTLIER -123.46 169.09 11.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.432 0.725 . . . . 64.34 109.283 179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . . . . . . . . . 3.6 t -134.95 137.0 51.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 52.32 109.261 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.584 ' CZ ' ' CD ' ' B' ' 35' ' ' LYS . 12.4 m-85 -121.35 121.78 38.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 72.12 110.97 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.63 ' HD3' HG22 ' B' ' 15' ' ' VAL . 1.9 tptt -114.01 138.39 50.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 70.04 109.345 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 51.3 t -81.85 153.74 26.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 73.21 108.29 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -108.33 33.24 4.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 72.24 110.295 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.403 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -139.86 -69.78 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.16 . . . . 60.34 109.288 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 14.4 p -80.48 -49.57 11.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 54.12 108.353 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 111.07 29.64 3.44 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.534 1.146 . . . . 52.4 111.014 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.4 tt0 -80.01 129.18 34.29 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.449 0.735 . . . . 62.31 110.377 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.719 HG12 HD21 ' A' ' 19' ' ' LEU . 16.2 t -117.98 128.28 75.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 74.14 109.284 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.638 HG12 HG22 ' A' ' 18' ' ' VAL . 2.8 m -132.42 135.49 57.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 71.12 109.34 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.73 117.74 30.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 73.34 109.329 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . 0.656 HG11 ' HB1' ' B' ' 1' ' ' ALA . 73.1 t -68.88 119.36 14.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 73.12 109.258 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.992 HD21 HG12 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -99.04 -35.75 9.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.154 . . . . 72.34 109.18 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -133.0 99.27 4.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.574 1.171 . . . . 74.31 110.299 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.437 ' HB2' ' HB3' ' B' ' 1' ' ' ALA . 1.2 pt-20 -64.46 162.32 15.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.573 1.171 . . . . 74.22 110.309 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . . . . . . . . . . . -142.98 -110.63 0.77 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.448 1.093 . . . . 50.34 111.0 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -163.57 55.06 0.29 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 110.954 -0.858 . . . . 54.45 110.954 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . 0.415 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -160.41 -175.53 31.51 Favored Glycine 0 CA--C 1.531 1.034 0 N-CA-C 110.996 -0.842 . . . . 63.03 110.996 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.431 ' CG2' HG23 ' B' ' 27' ' ' VAL . 0.6 OUTLIER -119.73 172.27 7.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 53.15 110.409 179.957 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.431 HD12 ' CG ' ' B' ' 7' ' ' TYR . 6.4 mt -113.66 83.55 1.87 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.403 1.065 . . . . 72.13 109.263 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . 0.431 HG23 ' CG2' ' B' ' 25' ' ' THR . 49.0 t -72.69 106.91 3.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.156 . . . . 75.42 109.266 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.458 ' HA ' ' O ' ' A' ' 25' ' ' THR . 13.4 t -122.43 135.37 54.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.128 . . . . 74.04 108.321 179.907 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.403 ' HB3' HD22 ' B' ' 11' ' ' LEU . 63.3 m 61.28 26.5 16.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.11 108.311 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 71.2 25.82 74.83 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.498 1.124 . . . . 73.04 111.078 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -144.01 126.01 15.4 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 72.54 110.31 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.3 117.53 4.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 74.02 109.319 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . . . . . . . . . 8.1 ttm -50.97 149.11 3.73 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.58 1.175 . . . . 71.14 111.036 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.424 ' O ' ' HA ' ' B' ' 7' ' ' TYR . 1.3 m -99.58 160.72 3.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.42 1.075 . . . . 71.24 109.301 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . 0.584 ' CD ' ' CZ ' ' B' ' 7' ' ' TYR . 0.0 OUTLIER -92.26 153.09 19.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 74.14 109.279 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 61.53 110.288 179.964 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.495 ' CB ' ' OE1' ' B' ' 14' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.333 -0.617 . . . . 52.11 109.333 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.7 m120 62.45 138.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 64.15 109.264 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 80.5 mt-10 -63.13 157.88 21.22 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.438 1.086 . . . . 71.11 110.312 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.24 40.01 94.64 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.503 1.127 . . . . 51.22 110.946 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.414 ' OD2' ' NZ ' ' A' ' 35' ' ' LYS . 0.3 OUTLIER -123.7 165.36 17.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 0.764 . . . . 73.1 109.322 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.5 HG12 ' CG ' ' A' ' 36' ' ' GLN . 9.9 t -130.87 138.69 52.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 51.14 109.341 179.936 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.523 ' CE2' ' HD2' ' A' ' 35' ' ' LYS . 7.0 m-85 -128.67 119.9 25.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 75.55 111.061 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.03 134.88 54.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 75.25 109.306 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 44.2 t -78.84 143.0 36.39 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 51.25 108.303 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.695 ' HG3' HG11 ' A' ' 34' ' ' VAL . 1.7 mm-40 -99.74 27.52 5.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 63.04 110.353 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.547 HD22 ' HB3' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -128.8 -66.82 0.81 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.104 . . . . 75.23 109.296 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 21.3 p -87.32 -49.08 7.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 72.03 108.35 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 113.97 32.02 2.14 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.522 1.139 . . . . 72.42 111.007 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.0 tt0 -78.04 121.8 24.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.554 0.796 . . . . 75.21 110.298 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.401 ' HB ' ' CB ' ' B' ' 20' ' ' GLU . 64.7 t -109.16 127.46 65.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 70.53 109.334 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' B' ' 16' ' ' VAL . 1.0 OUTLIER -138.2 137.17 44.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 62.34 109.39 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.464 ' HB2' ' CD1' ' B' ' 19' ' ' LEU . 0.1 OUTLIER -100.8 116.14 31.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 75.3 109.312 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 93.1 t -68.67 126.2 28.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.365 1.041 . . . . 62.33 109.307 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 pp -109.27 -32.27 7.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 72.32 109.343 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -129.23 95.01 3.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 73.23 110.315 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.8 pt-20 -58.29 159.6 5.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 73.11 110.335 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -139.52 -105.93 0.66 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.537 1.148 . . . . 75.41 111.026 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -173.02 45.93 0.16 Allowed Glycine 0 CA--C 1.529 0.959 0 N-CA-C 111.034 -0.827 . . . . 65.15 111.034 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . 0.404 ' HA3' ' SG ' ' B' ' 28' ' ' CYS . . . -153.41 -176.63 26.08 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 111.021 -0.832 . . . . 42.41 111.021 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.555 ' CG2' HG23 ' A' ' 27' ' ' VAL . 0.7 OUTLIER -116.61 169.56 9.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 0.734 . . . . 70.32 110.404 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.405 HD12 ' CG ' ' A' ' 7' ' ' TYR . 7.8 mt -111.18 75.14 0.9 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.105 . . . . 73.22 109.324 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.555 HG23 ' CG2' ' A' ' 25' ' ' THR . 46.8 t -68.26 105.94 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 64.33 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.423 ' HA ' ' O ' ' B' ' 25' ' ' THR . 16.1 t -120.44 134.91 55.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.115 . . . . 70.32 108.333 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.547 ' HB3' HD22 ' A' ' 11' ' ' LEU . 59.8 m 64.69 23.1 12.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 60.12 108.254 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 74.34 21.34 79.03 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 54.42 111.017 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.56 127.07 25.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 71.52 110.312 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -59.36 110.86 1.18 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 74.13 109.344 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . . . . . . . . . 8.8 ttm -42.19 153.68 0.06 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.449 1.093 . . . . 74.25 111.058 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.695 HG11 ' HG3' ' A' ' 10' ' ' GLU . 1.0 OUTLIER -102.34 158.64 4.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.579 1.174 . . . . 61.01 109.271 -179.906 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.523 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 0.0 OUTLIER -88.95 153.73 20.79 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 74.24 109.248 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.5 ' CG ' HG12 ' A' ' 6' ' ' VAL . 21.4 mm-40 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 73.41 110.271 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 1' ' ' ALA . . . . . 0.643 ' HB3' ' HE2' ' B' ' 7' ' ' TYR . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.261 -0.644 . . . . 73.22 109.261 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 2' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 56.51 101.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 71.11 109.34 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 10.2 mt-10 -42.36 155.07 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 73.33 110.255 -179.911 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.92 36.51 61.08 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.523 1.14 . . . . 71.33 111.058 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -116.97 171.38 7.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.3 109.313 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 6' ' ' VAL . . . . . 0.546 HG12 ' HG3' ' B' ' 36' ' ' GLN . 21.5 t -135.48 140.97 43.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 53.31 109.374 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 7' ' ' TYR . . . . . 0.643 ' HE2' ' HB3' ' B' ' 1' ' ' ALA . 8.1 m-85 -128.38 121.82 30.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 72.1 111.015 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 8' ' ' LYS . . . . . 0.469 ' O ' HG22 ' B' ' 34' ' ' VAL . 1.5 tttt -115.62 132.45 56.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 74.13 109.379 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 9' ' ' CYS . . . . . . . . . . . . . 50.6 t -75.48 148.81 38.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.479 1.112 . . . . 64.1 108.331 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 10' ' ' GLU . . . . . 0.616 ' HG3' HG11 ' B' ' 34' ' ' VAL . 1.6 mm-40 -103.61 33.27 3.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.46 1.1 . . . . 73.54 110.326 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.452 HD22 ' HB3' ' B' ' 29' ' ' CYS . 0.1 OUTLIER -138.07 -64.35 0.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.437 1.085 . . . . 64.04 109.349 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 12' ' ' CYS . . . . . . . . . . . . . 11.1 p -89.45 -46.09 8.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.123 . . . . 62.32 108.292 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 13' ' ' GLY . . . . . . . . . . . . . . . 110.06 27.5 4.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.123 . . . . 73.52 111.008 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . 0.495 ' OE1' ' CB ' ' A' ' 1' ' ' ALA . 4.8 tt0 -71.35 120.12 16.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 0.728 . . . . 74.21 110.286 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 15' ' ' VAL . . . . . 0.446 HG22 ' HB2' ' B' ' 8' ' ' LYS . 39.4 t -110.36 121.09 62.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 42.42 109.361 179.934 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.455 HG21 HG21 ' A' ' 16' ' ' VAL . 1.6 m -125.88 149.57 30.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.512 1.133 . . . . 75.54 109.285 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.77 120.11 40.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 64.35 109.367 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 18' ' ' VAL . . . . . . . . . . . . . 58.5 t -68.84 122.26 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.11 . . . . 73.4 109.314 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 19' ' ' LEU . . . . . 0.464 ' CD1' ' HB2' ' A' ' 17' ' ' LYS . 0.4 OUTLIER -103.88 -50.3 3.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 72.25 109.293 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 20' ' ' GLU . . . . . 0.401 ' CB ' ' HB ' ' A' ' 15' ' ' VAL . 3.0 tt0 -115.61 99.91 7.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 61.01 110.321 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . 0.423 ' HG2' ' N ' ' B' ' 22' ' ' GLY . 62.1 tt0 -46.24 153.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.4 1.063 . . . . 73.1 110.217 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 22' ' ' GLY . . . . . 0.423 ' N ' ' HG2' ' B' ' 21' ' ' GLU . . . -162.35 139.92 6.24 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.557 1.16 . . . . 40.55 111.01 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 23' ' ' GLY . . . . . . . . . . . . . . . -70.54 61.82 0.87 Allowed Glycine 0 CA--C 1.53 0.97 0 N-CA-C 110.992 -0.843 . . . . 43.52 110.992 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 24' ' ' GLY . . . . . 0.414 ' HA3' ' SG ' ' A' ' 28' ' ' CYS . . . -154.19 176.6 31.99 Favored Glycine 0 CA--C 1.53 0.997 0 N-CA-C 111.005 -0.838 . . . . 63.53 111.005 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 25' ' ' THR . . . . . 0.423 ' O ' ' HA ' ' A' ' 28' ' ' CYS . 8.7 m -125.45 160.77 28.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 62.24 110.376 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.3 mt -108.06 80.18 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 63.11 109.303 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 27' ' ' VAL . . . . . . . . . . . . . 74.3 t -73.11 106.75 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 75.43 109.317 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 28' ' ' CYS . . . . . 0.41 ' HA ' ' O ' ' A' ' 25' ' ' THR . 10.6 t -117.22 136.16 53.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 70.13 108.344 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 29' ' ' CYS . . . . . 0.452 ' HB3' HD22 ' B' ' 11' ' ' LEU . 67.2 m 61.39 29.13 18.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.433 1.083 . . . . 74.13 108.294 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . 67.71 26.08 73.87 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.498 1.123 . . . . 61.35 111.023 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -140.57 125.44 18.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 0.772 . . . . 62.43 110.265 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 32' ' ' ASP . . . . . 0.406 ' OD1' ' CG2' ' B' ' 25' ' ' THR . 0.0 OUTLIER -59.07 112.06 1.55 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 75.34 109.247 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 33' ' ' MET . . . . . 0.408 ' CE ' ' HB2' ' B' ' 28' ' ' CYS . 7.0 ttm -45.49 145.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 70.21 110.941 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.616 HG11 ' HG3' ' B' ' 10' ' ' GLU . 1.4 m -93.79 160.66 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 74.22 109.319 179.905 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.71 152.77 20.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 75.42 109.334 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 36' ' ' GLN . . . . . 0.546 ' HG3' HG12 ' B' ' 6' ' ' VAL . 26.4 mm-40 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 65.25 110.282 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 37' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_